LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.87823 3.87823 3.87823 Created orthogonal box = (0 0 0) to (4.74984 2.74232 129.868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33313 5.48465 6.71729 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 = 12.0493 ghost atom cutoff = 12.0493 binsize = 6.02465, 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 -3507.5474 -3507.5474 298870.05 -23588.27 -23588.27 943786.69 -3507.5474 0 100 -3561.5825 -3561.5825 -2270.7201 6968.072 -7823.9125 -5956.3198 -3561.5825 0 200 -3561.9811 -3561.9811 1681.582 -172.4947 5079.5353 137.7054 -3561.9811 0 300 -3562.0926 -3562.0926 435.06935 443.45807 116.33368 745.41631 -3562.0926 0 400 -3562.0931 -3562.0931 -41.190203 -22.071879 -63.646996 -37.851734 -3562.0931 0 500 -3562.0932 -3562.0932 -4.1758711 45.370405 -43.544337 -14.353681 -3562.0932 0 600 -3567.5233 -3567.5233 41049.821 -36345.709 75874.747 83620.426 -3567.5233 0 700 -3572.3943 -3572.3943 6649.699 10242.992 -2737.6505 12443.755 -3572.3943 0 800 -3573.5658 -3573.5658 7958.0761 17890.746 22277.294 -16293.811 -3573.5658 0 900 -3574.297 -3574.297 3144.9329 -33915.019 12245.543 31104.275 -3574.297 0 1000 -3574.6691 -3574.6691 -648.04676 -731.1466 -1578.8882 365.89448 -3574.6691 0 1100 -3574.7177 -3574.7177 -2053.2891 -3973.0548 1370.952 -3557.7646 -3574.7177 0 1200 -3574.9478 -3574.9478 -262.29555 -1832.4399 26.597637 1018.9557 -3574.9478 0 1300 -3575.0098 -3575.0098 -493.25254 -615.68984 16.455082 -880.52286 -3575.0098 0 1400 -3575.0161 -3575.0161 134.52545 9.6164296 38.043406 355.91652 -3575.0161 0 1500 -3575.0501 -3575.0501 208.68368 1301.6374 -199.57943 -476.00698 -3575.0501 0 1600 -3575.0519 -3575.0519 1687.8491 1417.7663 1082.1143 2563.6667 -3575.0519 0 1700 -3575.0553 -3575.0553 -7.9780815 24.088583 -276.82396 228.80114 -3575.0553 0 1800 -3575.0561 -3575.0561 -122.58001 30.289236 -305.6999 -92.329381 -3575.0561 0 1900 -3575.0563 -3575.0563 -195.59501 -92.930976 -393.91831 -99.935743 -3575.0563 0 2000 -3575.0569 -3575.0569 1.8678805 3.6374589 6.4146267 -4.448444 -3575.0569 0 2100 -3575.0569 -3575.0569 8.7725757 1.5690312 -9.3741337 34.12283 -3575.0569 0 2200 -3575.0569 -3575.0569 6.0299838 -7.7931576 26.923818 -1.0407094 -3575.0569 0 2300 -3575.0569 -3575.0569 0.25370938 16.400183 -27.047176 11.408121 -3575.0569 0 2400 -3575.057 -3575.057 -5.5298996 -2.8251746 -10.994093 -2.7704309 -3575.057 0 2500 -3575.057 -3575.057 15.005295 10.994843 32.962784 1.058258 -3575.057 0 2600 -3575.057 -3575.057 0.19562885 2.3144376 -3.0487154 1.3211644 -3575.057 0 2700 -3575.057 -3575.057 0.44161674 -0.0018699533 0.557704 0.76901617 -3575.057 0 2780 -3575.057 -3575.057 -0.79107646 -0.90604047 -0.49902025 -0.96816865 -3575.057 0 Loop time of 8.98629 on 1 procs for 2780 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 = -3507.54735292 -3575.05696402 -3575.05696402 Force two-norm initial, final = 1091.75 0.00183006 Force max component initial, final = 996.466 0.00102221 Final line search alpha, max atom move = 1 0.00102221 Iterations, force evaluations = 2780 5556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4937 | 5.4937 | 5.4937 | 0.0 | 61.13 Neigh | 2.5066 | 2.5066 | 2.5066 | 0.0 | 27.89 Comm | 0.33189 | 0.33189 | 0.33189 | 0.0 | 3.69 Output | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6534 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1654 Dangerous builds = 1006 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2780 -3507.1494 -3507.1494 297346.67 62021.885 -106706.08 936724.2 -3507.1494 0 2800 -3557.8381 -3557.8381 2889.4665 1066.2872 990.59408 6611.5182 -3557.8381 0 2900 -3560.6511 -3560.6511 -1866.1932 -4819.182 3916.7829 -4696.1805 -3560.6511 0 3000 -3560.9806 -3560.9806 1317.7939 -6335.0275 11941.091 -1652.6818 -3560.9806 0 3100 -3568.6948 -3568.6948 9587.2388 10408.998 8248.4587 10104.259 -3568.6948 0 3200 -3573.2158 -3573.2158 -1625.5118 -1786.5396 -2082.2424 -1007.7534 -3573.2158 0 3300 -3574.384 -3574.384 -1299.681 -2231.2261 -752.04734 -915.76973 -3574.384 0 3400 -3575.4347 -3575.4347 -229.22457 -5434.2689 1434.4477 3312.1474 -3575.4347 0 3500 -3575.7049 -3575.7049 -5517.404 -10799.09 -2607.3221 -3145.8003 -3575.7049 0 3600 -3575.7618 -3575.7618 265.45384 -954.9937 1443.4781 307.87715 -3575.7618 0 3700 -3575.8103 -3575.8103 555.97727 539.6529 -862.96462 1991.2435 -3575.8103 0 3800 -3575.8232 -3575.8232 -1576.9504 -1605.8256 -711.6609 -2413.3648 -3575.8232 0 3900 -3575.8367 -3575.8367 -12.520565 -85.926833 -89.853885 138.21902 -3575.8367 0 4000 -3575.8419 -3575.8419 17.635211 -110.24958 83.04602 80.109193 -3575.8419 0 4100 -3575.8589 -3575.8589 20.145854 -59.223981 -183.5754 303.23695 -3575.8589 0 4200 -3575.8628 -3575.8628 -102.84866 28.316183 0.18757002 -337.04975 -3575.8628 0 4300 -3575.8635 -3575.8635 -12.093065 -28.086392 7.9510741 -16.143878 -3575.8635 0 4400 -3575.8639 -3575.8639 41.791157 44.744431 39.664978 40.964062 -3575.8639 0 4500 -3575.8643 -3575.8643 55.271106 40.85162 175.25127 -50.289567 -3575.8643 0 4600 -3575.8644 -3575.8644 -24.464704 -43.764545 -25.267908 -4.3616574 -3575.8644 0 4700 -3575.8644 -3575.8644 9.7425345 44.433237 1.7993242 -17.004958 -3575.8644 0 4800 -3575.8645 -3575.8645 -47.653363 -31.810618 -50.957545 -60.191928 -3575.8645 0 4900 -3575.8645 -3575.8645 -0.3662318 0.15391132 1.7859492 -3.0385559 -3575.8645 0 5000 -3575.8645 -3575.8645 -3.4835924 -6.607151 -10.086385 6.2427589 -3575.8645 0 5100 -3575.8645 -3575.8645 -5.4392771 -2.4764497 -1.9436803 -11.897701 -3575.8645 0 5200 -3575.8645 -3575.8645 -5.2325734 -13.126953 -8.5168522 5.9460846 -3575.8645 0 5300 -3575.8645 -3575.8645 -0.26699428 -0.34327329 -0.59827848 0.14056894 -3575.8645 0 5400 -3575.8645 -3575.8645 -0.38100137 -0.44075275 -0.2250399 -0.47721146 -3575.8645 0 5500 -3575.8645 -3575.8645 -0.12969837 -1.2230364 0.54687326 0.28706802 -3575.8645 0 5600 -3575.8645 -3575.8645 0.033382131 0.06446113 0.15919408 -0.12350882 -3575.8645 0 5700 -3575.8645 -3575.8645 -0.006195784 -0.0075063284 -0.0062135327 -0.004867491 -3575.8645 0 5800 -3575.8645 -3575.8645 -0.0020417601 -0.0047258635 -0.002386017 0.00098660014 -3575.8645 0 5802 -3575.8645 -3575.8645 -0.0011121487 0.0083522073 -0.020229811 0.0085411571 -3575.8645 0 Loop time of 8.17505 on 1 procs for 3022 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 = -3507.14937134 -3575.86451741 -3575.86451741 Force two-norm initial, final = 1089.75 2.51134e-05 Force max component initial, final = 989.147 2.14071e-05 Final line search alpha, max atom move = 1 2.14071e-05 Iterations, force evaluations = 3022 6038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1503 | 5.1503 | 5.1503 | 0.0 | 63.00 Neigh | 2.0756 | 2.0756 | 2.0756 | 0.0 | 25.39 Comm | 0.29734 | 0.29734 | 0.29734 | 0.0 | 3.64 Output | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6509 | | | 7.96 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: 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 = 1444 Dangerous builds = 882 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5802 -3575.8645 -3575.8645 -0.001112149 0.0083522077 -0.020229813 0.008541158 -3575.8645 0 5900 -3575.8645 -3575.8645 1.6417546e-07 -5.6440781e-08 7.0316543e-07 -1.5419827e-07 -3575.8645 0 5904 -3575.8645 -3575.8645 -1.2942914e-07 -1.0194422e-07 -9.2544618e-08 -1.9379856e-07 -3575.8645 0 Loop time of 0.148949 on 1 procs for 102 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 = -3575.86451741 -3575.86451741 -3575.86451741 Force two-norm initial, final = 2.49719e-05 2.96346e-10 Force max component initial, final = 2.13593e-05 2.04619e-10 Final line search alpha, max atom move = 1 2.04619e-10 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12866 | 0.12866 | 0.12866 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051012 | 0.0051012 | 0.0051012 | 0.0 | 3.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.07 Other | | 0.01506 | | | 10.11 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: 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 : 5904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5904 -3575.468 -3575.468 1845.1417 -9352.2047 10008.747 4878.8826 -3575.468 0 6000 -3575.4766 -3575.4766 -23.228473 -20.898327 -15.775949 -33.011144 -3575.4766 0 6100 -3575.4766 -3575.4766 1.4574632 1.3487522 1.4732216 1.5504159 -3575.4766 0 6200 -3575.4766 -3575.4766 -26.547892 -33.104959 -12.085188 -34.453529 -3575.4766 0 6300 -3575.4766 -3575.4766 1.277422 1.0498746 1.9456777 0.83671373 -3575.4766 0 6339 -3575.4766 -3575.4766 0.91105494 0.90306074 0.46079483 1.3693092 -3575.4766 0 Loop time of 1.0021 on 1 procs for 435 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 = -3575.46802187 -3575.47664714 -3575.47664714 Force two-norm initial, final = 15.4389 0.00189453 Force max component initial, final = 10.5676 0.00144573 Final line search alpha, max atom move = 1 0.00144573 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.662 | 0.662 | 0.662 | 0.0 | 66.06 Neigh | 0.22667 | 0.22667 | 0.22667 | 0.0 | 22.62 Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 3.21 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.05 Other | | 0.08069 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 6339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6339 -3574.4897 -3574.4897 4667.9155 -8250.3794 10098.138 12155.988 -3574.4897 0 6400 -3574.5265 -3574.5265 128.69512 492.97242 -685.62705 578.74 -3574.5265 0 6500 -3574.5272 -3574.5272 -39.613817 -97.776022 12.659413 -33.72484 -3574.5272 0 6600 -3574.5273 -3574.5273 0.45204112 -6.1635959 3.3605773 4.1591419 -3574.5273 0 6700 -3574.5273 -3574.5273 7.1851694 18.480617 -3.7281662 6.8030577 -3574.5273 0 6800 -3574.5273 -3574.5273 -0.4807162 0.83019315 -1.1946462 -1.0776955 -3574.5273 0 6900 -3574.5273 -3574.5273 -0.0068237471 -0.076026503 0.031669542 0.02388572 -3574.5273 0 7000 -3574.5273 -3574.5273 -0.00014604928 0.00079189805 -0.00030112687 -0.00092891901 -3574.5273 0 7014 -3574.5273 -3574.5273 2.3366028e-05 -7.0726652e-05 0.00012041247 2.0412269e-05 -3574.5273 0 Loop time of 1.52306 on 1 procs for 675 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 = -3574.48970541 -3574.52733442 -3574.52733442 Force two-norm initial, final = 19.2532 1.73946e-07 Force max component initial, final = 12.8355 1.27139e-07 Final line search alpha, max atom move = 1 1.27139e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 70.58 Neigh | 0.23992 | 0.23992 | 0.23992 | 0.0 | 15.75 Comm | 0.077251 | 0.077251 | 0.077251 | 0.0 | 5.07 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.1299 | | | 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: 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 = 211 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7014 -3573.2747 -3573.2747 6182.0468 -6689.2482 9404.3146 15831.074 -3573.2747 0 7100 -3573.3329 -3573.3329 377.55354 761.34553 153.73764 217.57746 -3573.3329 0 7200 -3573.3339 -3573.3339 -1.4718261 2.2030531 -18.700761 12.082229 -3573.3339 0 7300 -3573.3339 -3573.3339 -13.482534 -16.605414 -3.6015456 -20.240642 -3573.3339 0 7400 -3573.3339 -3573.3339 1.4007607 1.3424151 -1.1241873 3.9840542 -3573.3339 0 7500 -3573.3339 -3573.3339 0.06640818 0.19801571 0.10101625 -0.099807423 -3573.3339 0 7600 -3573.3339 -3573.3339 0.0074623992 0.017237359 0.0040263155 0.0011235235 -3573.3339 0 7700 -3573.3339 -3573.3339 7.9735534e-05 0.00028420725 4.8221079e-05 -9.3221721e-05 -3573.3339 0 7716 -3573.3339 -3573.3339 0.00019094328 0.00020756936 7.087573e-05 0.00029438475 -3573.3339 0 Loop time of 2.02046 on 1 procs for 702 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 = -3573.274659 -3573.33389748 -3573.33389748 Force two-norm initial, final = 21.3233 4.17943e-07 Force max component initial, final = 16.7188 3.10878e-07 Final line search alpha, max atom move = 1 3.10878e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 64.30 Neigh | 0.46141 | 0.46141 | 0.46141 | 0.0 | 22.84 Comm | 0.089693 | 0.089693 | 0.089693 | 0.0 | 4.44 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.04 Other | | 0.1691 | | | 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 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 : 7716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7716 -3572.0798 -3572.0798 6198.7422 -5520.5112 7850.9013 16265.837 -3572.0798 0 7800 -3572.1384 -3572.1384 4.2029565 -811.95024 359.96922 464.58989 -3572.1384 0 7900 -3572.1393 -3572.1393 34.213783 4.5647184 72.583006 25.493624 -3572.1393 0 8000 -3572.1393 -3572.1393 -8.4965756 23.341994 -48.8153 -0.016421199 -3572.1393 0 8100 -3572.1393 -3572.1393 -2.7347529 -4.8598143 -0.47432846 -2.870116 -3572.1393 0 8200 -3572.1393 -3572.1393 0.0025302788 0.0088843772 -0.017758432 0.016464891 -3572.1393 0 8217 -3572.1393 -3572.1393 -0.24210615 -0.49751226 -0.049504963 -0.17930122 -3572.1393 0 Loop time of 1.28579 on 1 procs for 501 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 = -3572.07980175 -3572.13932446 -3572.13932446 Force two-norm initial, final = 20.6147 0.000569245 Force max component initial, final = 17.1819 0.000525724 Final line search alpha, max atom move = 1 0.000525724 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73524 | 0.73524 | 0.73524 | 0.0 | 57.18 Neigh | 0.4018 | 0.4018 | 0.4018 | 0.0 | 31.25 Comm | 0.047065 | 0.047065 | 0.047065 | 0.0 | 3.66 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.1009 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 278 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 : 8217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8217 -3571.049 -3571.049 5519.2265 -4186.313 6631.3147 14112.678 -3571.049 0 8300 -3571.0941 -3571.0941 141.10145 214.75876 -38.018078 246.56366 -3571.0941 0 8400 -3571.0945 -3571.0945 -12.99208 -9.0022187 -6.8175641 -23.156456 -3571.0945 0 8500 -3571.0945 -3571.0945 10.24743 1.9822911 12.094382 16.665618 -3571.0945 0 8600 -3571.0945 -3571.0945 -2.1245086 6.2868528 -6.9310112 -5.7293673 -3571.0945 0 8700 -3571.0945 -3571.0945 0.20019547 -0.14779285 0.018334765 0.73004448 -3571.0945 0 8800 -3571.0945 -3571.0945 -0.47342092 -0.30510286 -0.46510162 -0.65005829 -3571.0945 0 8815 -3571.0945 -3571.0945 -0.010200911 -0.053645538 -0.077754076 0.10079688 -3571.0945 0 Loop time of 1.73705 on 1 procs for 598 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 = -3571.04895605 -3571.09451633 -3571.09451633 Force two-norm initial, final = 17.6511 0.000232333 Force max component initial, final = 14.9109 0.000106494 Final line search alpha, max atom move = 1 0.000106494 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 70.94 Neigh | 0.30115 | 0.30115 | 0.30115 | 0.0 | 17.34 Comm | 0.043252 | 0.043252 | 0.043252 | 0.0 | 2.49 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.1593 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 8815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8815 -3570.2623 -3570.2623 4036.8913 -2986.0368 4448.7121 10647.999 -3570.2623 0 8900 -3570.2884 -3570.2884 80.987564 274.0141 -187.32432 156.2729 -3570.2884 0 9000 -3570.2889 -3570.2889 -11.207001 1.5466892 -36.06851 0.90081662 -3570.2889 0 9100 -3570.2889 -3570.2889 10.48291 9.4237397 23.351652 -1.3266614 -3570.2889 0 9200 -3570.2889 -3570.2889 -2.9105252 -2.7021638 -2.0620704 -3.9673413 -3570.2889 0 9300 -3570.2889 -3570.2889 -0.45663223 -0.49166608 -0.32190139 -0.55632923 -3570.2889 0 9302 -3570.2889 -3570.2889 0.38021228 0.32523633 0.16746935 0.64793117 -3570.2889 0 Loop time of 0.995436 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.2622616 -3570.28890898 -3570.28890898 Force two-norm initial, final = 13.0648 0.000826753 Force max component initial, final = 11.2526 0.0006847 Final line search alpha, max atom move = 1 0.0006847 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62655 | 0.62655 | 0.62655 | 0.0 | 62.94 Neigh | 0.24858 | 0.24858 | 0.24858 | 0.0 | 24.97 Comm | 0.042338 | 0.042338 | 0.042338 | 0.0 | 4.25 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.0772 | | | 7.76 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 9302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9302 -3569.7618 -3569.7618 2636.6632 -1727.283 2758.0772 6879.1954 -3569.7618 0 9400 -3569.7729 -3569.7729 -621.97617 -1012.085 -54.416405 -799.42712 -3569.7729 0 9500 -3569.7729 -3569.7729 -18.104652 -17.494756 2.8594998 -39.678699 -3569.7729 0 9600 -3569.773 -3569.773 -1.1541624 -0.73084191 -1.416289 -1.3153563 -3569.773 0 9700 -3569.773 -3569.773 -0.55285187 -0.12300689 -0.94458266 -0.59096605 -3569.773 0 9800 -3569.773 -3569.773 0.0061491357 0.026715469 0.014673655 -0.022941717 -3569.773 0 9900 -3569.773 -3569.773 -0.098054298 0.035769923 -0.052927225 -0.27700559 -3569.773 0 10000 -3569.773 -3569.773 0.00024098235 0.011591692 -0.055194431 0.044325686 -3569.773 0 10100 -3569.773 -3569.773 -0.00095568115 -6.8713877e-05 -0.00067487822 -0.0021234514 -3569.773 0 10200 -3569.773 -3569.773 2.3073384e-07 2.273888e-06 1.4903556e-06 -3.0720422e-06 -3569.773 0 10300 -3569.773 -3569.773 8.0364009e-07 1.2094428e-07 1.1731003e-06 1.1168757e-06 -3569.773 0 10362 -3569.773 -3569.773 7.3843733e-10 -9.2821689e-09 3.5408711e-09 7.9566099e-09 -3569.773 0 Loop time of 2.74267 on 1 procs for 1060 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 = -3569.76183954 -3569.77295122 -3569.77295122 Force two-norm initial, final = 8.34296 5.57517e-11 Force max component initial, final = 7.2709 1.74051e-11 Final line search alpha, max atom move = 1 1.74051e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0762 | 2.0762 | 2.0762 | 0.0 | 75.70 Neigh | 0.34245 | 0.34245 | 0.34245 | 0.0 | 12.49 Comm | 0.069623 | 0.069623 | 0.069623 | 0.0 | 2.54 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.05 Other | | 0.2529 | | | 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 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 : 10362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10362 -3569.5671 -3569.5671 916.43915 -907.21572 1013.9818 2642.5514 -3569.5671 0 10400 -3569.5687 -3569.5687 -194.85639 -224.35706 -219.76945 -140.44265 -3569.5687 0 10500 -3569.5688 -3569.5688 3.2153364 -3.1435923 -11.278031 24.067632 -3569.5688 0 10600 -3569.5688 -3569.5688 -0.37469936 -0.34765266 -0.26709912 -0.5093463 -3569.5688 0 10700 -3569.5688 -3569.5688 -0.18864112 0.18777246 -0.098858616 -0.6548372 -3569.5688 0 10800 -3569.5688 -3569.5688 0.0098927633 0.010531706 0.0060807098 0.013065874 -3569.5688 0 10900 -3569.5688 -3569.5688 -0.00017433625 -0.00018415025 0.0008280694 -0.0011669279 -3569.5688 0 11000 -3569.5688 -3569.5688 -4.9518693e-06 1.2083887e-05 -0.00012759177 0.00010065228 -3569.5688 0 11078 -3569.5688 -3569.5688 1.5354836e-05 1.5555115e-05 1.3704686e-05 1.6804707e-05 -3569.5688 0 Loop time of 2.22285 on 1 procs for 716 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 = -3569.56710789 -3569.56884162 -3569.56884162 Force two-norm initial, final = 3.26186 2.83207e-08 Force max component initial, final = 2.79331 1.77632e-08 Final line search alpha, max atom move = 1 1.77632e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 75.09 Neigh | 0.25987 | 0.25987 | 0.25987 | 0.0 | 11.69 Comm | 0.097407 | 0.097407 | 0.097407 | 0.0 | 4.38 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.04 Other | | 0.1953 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 11078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11078 -3569.684 -3569.684 -539.65251 363.659 -550.32635 -1432.2902 -3569.684 0 11100 -3569.6844 -3569.6844 51.268568 -203.54591 158.11729 199.23433 -3569.6844 0 11200 -3569.6845 -3569.6845 -6.1289442 37.269597 -38.549523 -17.106907 -3569.6845 0 11300 -3569.6845 -3569.6845 -0.93848034 -1.1372329 -1.2200342 -0.45817387 -3569.6845 0 11337 -3569.6845 -3569.6845 0.28705884 0.22184234 0.35983889 0.27949528 -3569.6845 0 Loop time of 0.475857 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.68398039 -3569.68446372 -3569.68446372 Force two-norm initial, final = 1.72705 0.000789257 Force max component initial, final = 1.51406 0.000380374 Final line search alpha, max atom move = 1 0.000380374 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3185 | 0.3185 | 0.3185 | 0.0 | 66.93 Neigh | 0.1021 | 0.1021 | 0.1021 | 0.0 | 21.46 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 3.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.06 Other | | 0.03627 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 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 : 11337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11337 -3570.1069 -3570.1069 -2043.3054 1415.3172 -2127.9144 -5417.319 -3570.1069 0 11400 -3570.1138 -3570.1138 323.36535 533.23083 431.69615 5.169075 -3570.1138 0 11500 -3570.1141 -3570.1141 -2.2101556 18.052351 -1.513243 -23.169575 -3570.1141 0 11600 -3570.1141 -3570.1141 -8.0624969 -21.490342 -2.6554901 -0.041658815 -3570.1141 0 11700 -3570.1141 -3570.1141 -1.2125205 6.789182 -8.0299665 -2.3967769 -3570.1141 0 11800 -3570.1141 -3570.1141 0.06837695 -0.057371336 0.10850935 0.15399283 -3570.1141 0 11900 -3570.1141 -3570.1141 0.003531732 0.0011277306 -0.0056393129 0.015106778 -3570.1141 0 12000 -3570.1141 -3570.1141 -0.00059217178 -0.00043891988 -0.00148415 0.00014655451 -3570.1141 0 12100 -3570.1141 -3570.1141 -1.6108407e-05 -1.1374379e-05 -1.9541941e-05 -1.7408902e-05 -3570.1141 0 12200 -3570.1141 -3570.1141 -1.1347431e-06 -2.4214962e-06 1.5677299e-06 -2.550463e-06 -3570.1141 0 12233 -3570.1141 -3570.1141 1.044201e-08 -3.5300482e-08 4.158583e-08 2.5040681e-08 -3570.1141 0 Loop time of 2.98336 on 1 procs for 896 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 = -3570.10687659 -3570.11411738 -3570.11411738 Force two-norm initial, final = 6.56544 8.20818e-11 Force max component initial, final = 5.72646 4.39555e-11 Final line search alpha, max atom move = 1 4.39555e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1837 | 2.1837 | 2.1837 | 0.0 | 73.19 Neigh | 0.39464 | 0.39464 | 0.39464 | 0.0 | 13.23 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 4.08 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.04 Other | | 0.2821 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 182 Dangerous builds = 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 : 12233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12233 -3570.8247 -3570.8247 -3319.9481 2748.9993 -3679.3392 -9029.5045 -3570.8247 0 12300 -3570.8446 -3570.8446 -131.41813 157.28958 -16.921253 -534.62272 -3570.8446 0 12400 -3570.8451 -3570.8451 -6.7535064 -19.134315 -48.789792 47.663587 -3570.8451 0 12500 -3570.8451 -3570.8451 3.4507532 12.96285 -13.825351 11.21476 -3570.8451 0 12600 -3570.8451 -3570.8451 7.736176 4.9497973 18.860007 -0.60127679 -3570.8451 0 12700 -3570.8451 -3570.8451 -2.4343446 -2.93354 -3.785667 -0.58382671 -3570.8451 0 12800 -3570.8451 -3570.8451 0.052579078 0.04948976 -0.013545432 0.12179291 -3570.8451 0 12900 -3570.8451 -3570.8451 0.00039249691 0.00203973 0.001302563 -0.0021648023 -3570.8451 0 13000 -3570.8451 -3570.8451 1.7012722e-06 -2.6589685e-05 3.1919077e-05 -2.2557563e-07 -3570.8451 0 13053 -3570.8451 -3570.8451 -1.6876928e-09 1.5490433e-09 -6.7807504e-08 6.1195383e-08 -3570.8451 0 Loop time of 2.59988 on 1 procs for 820 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 = -3570.82465598 -3570.84507913 -3570.84507913 Force two-norm initial, final = 11.0966 2.0056e-10 Force max component initial, final = 9.54392 7.16629e-11 Final line search alpha, max atom move = 1 7.16629e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.955 | 1.955 | 1.955 | 0.0 | 75.20 Neigh | 0.34246 | 0.34246 | 0.34246 | 0.0 | 13.17 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 2.81 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.04 Other | | 0.228 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 13053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13053 -3571.7975 -3571.7975 -4582.5456 3561.7296 -5199.5265 -12109.84 -3571.7975 0 13100 -3571.8334 -3571.8334 -1429.7122 -1395.335 -1700.7812 -1193.0203 -3571.8334 0 13200 -3571.8348 -3571.8348 -43.492267 -70.474404 -28.983656 -31.018741 -3571.8348 0 13300 -3571.8349 -3571.8349 3.4134448 1.9849586 1.8950443 6.3603316 -3571.8349 0 13400 -3571.8349 -3571.8349 -1.5855107 -0.64719418 -0.73276677 -3.376571 -3571.8349 0 13500 -3571.8349 -3571.8349 0.03887588 0.33506206 -0.039794567 -0.17863985 -3571.8349 0 13594 -3571.8349 -3571.8349 -0.10871106 0.14583655 -0.36134878 -0.11062096 -3571.8349 0 Loop time of 1.69109 on 1 procs for 541 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 = -3571.79752875 -3571.83490744 -3571.83490744 Force two-norm initial, final = 14.9493 0.000430373 Force max component initial, final = 12.798 0.00038183 Final line search alpha, max atom move = 1 0.00038183 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 66.37 Neigh | 0.32132 | 0.32132 | 0.32132 | 0.0 | 19.00 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 6.13 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.04 Other | | 0.1429 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 190 Dangerous builds = 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 : 13594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13594 -3572.9549 -3572.9549 -5359.9269 4735.3047 -6660.8998 -14154.185 -3572.9549 0 13600 -3572.9901 -3572.9901 -2705.7453 -1706.7673 -4498.6136 -1911.8549 -3572.9901 0 13700 -3573.0067 -3573.0067 56.102942 32.296992 81.712046 54.299788 -3573.0067 0 13800 -3573.007 -3573.007 13.179676 23.419914 41.376439 -25.257324 -3573.007 0 13900 -3573.007 -3573.007 1.9909679 1.3412989 9.3310865 -4.6994818 -3573.007 0 14000 -3573.007 -3573.007 -1.0250599 -0.77693849 -1.5662051 -0.73203596 -3573.007 0 14100 -3573.007 -3573.007 0.12991563 0.33215374 -0.031393469 0.088986624 -3573.007 0 14200 -3573.007 -3573.007 -1.4392 -1.9408248 -1.1834961 -1.193279 -3573.007 0 14300 -3573.007 -3573.007 0.00053760441 0.00051649364 0.0005226882 0.0005736314 -3573.007 0 14400 -3573.007 -3573.007 -2.7391267e-06 -3.3847877e-06 -3.6472895e-06 -1.1853029e-06 -3573.007 0 14496 -3573.007 -3573.007 -4.0621651e-08 -1.1095705e-08 -3.2105702e-08 -7.8663545e-08 -3573.007 0 Loop time of 2.55784 on 1 procs for 902 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 = -3572.95485417 -3573.00704652 -3573.00704652 Force two-norm initial, final = 17.8732 1.00471e-10 Force max component initial, final = 14.9558 8.31223e-11 Final line search alpha, max atom move = 1 8.31223e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6687 | 1.6687 | 1.6687 | 0.0 | 65.24 Neigh | 0.53139 | 0.53139 | 0.53139 | 0.0 | 20.77 Comm | 0.098057 | 0.098057 | 0.098057 | 0.0 | 3.83 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.05 Other | | 0.2582 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 254 Dangerous builds = 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 : 14496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14496 -3574.1742 -3574.1742 -5757.3494 5885.188 -8007.116 -15150.12 -3574.1742 0 14500 -3574.1998 -3574.1998 -4921.7295 6658.6446 661.78853 -22085.622 -3574.1998 0 14600 -3574.2314 -3574.2314 78.709917 410.23113 -885.89748 711.7961 -3574.2314 0 14700 -3574.2321 -3574.2321 3.4075742 10.645825 -5.0746712 4.6515685 -3574.2321 0 14800 -3574.2321 -3574.2321 -7.77923 12.738051 -20.035734 -16.040006 -3574.2321 0 14900 -3574.2321 -3574.2321 12.763557 5.3551325 16.004979 16.930559 -3574.2321 0 15000 -3574.2321 -3574.2321 0.50105297 2.8450318 -4.9740451 3.6321723 -3574.2321 0 15100 -3574.2321 -3574.2321 -1.4360983 -0.19386488 -3.0441532 -1.070277 -3574.2321 0 15142 -3574.2321 -3574.2321 0.44136533 0.22759992 0.37058156 0.7259145 -3574.2321 0 Loop time of 1.67474 on 1 procs for 646 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 = -3574.17418108 -3574.23210178 -3574.23210178 Force two-norm initial, final = 19.7327 0.000911164 Force max component initial, final = 16.0046 0.000766903 Final line search alpha, max atom move = 1 0.000766903 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 68.25 Neigh | 0.33 | 0.33 | 0.33 | 0.0 | 19.70 Comm | 0.054318 | 0.054318 | 0.054318 | 0.0 | 3.24 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.05 Other | | 0.1465 | | | 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: 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 = 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 : 15142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15142 -3575.251 -3575.251 -4846.1848 7227.7601 -9098.9871 -12667.327 -3575.251 0 15200 -3575.2936 -3575.2936 435.22924 845.33038 -65.953574 526.31091 -3575.2936 0 15300 -3575.2948 -3575.2948 55.838398 34.182925 88.901735 44.430533 -3575.2948 0 15400 -3575.2949 -3575.2949 18.224569 15.332405 38.627658 0.7136454 -3575.2949 0 15500 -3575.2949 -3575.2949 -28.621826 -28.402153 -15.335468 -42.127859 -3575.2949 0 15600 -3575.2949 -3575.2949 0.3192686 -0.057143129 1.2730481 -0.25809915 -3575.2949 0 15700 -3575.2949 -3575.2949 0.11603063 -0.054465621 0.23572026 0.16683725 -3575.2949 0 15800 -3575.2949 -3575.2949 0.010249662 -0.0095326107 0.010419656 0.029861939 -3575.2949 0 15900 -3575.2949 -3575.2949 2.5647785e-05 0.00037837176 0.0003711871 -0.0006726155 -3575.2949 0 16000 -3575.2949 -3575.2949 1.1357956e-07 1.0310435e-07 1.2932018e-07 1.0831416e-07 -3575.2949 0 16040 -3575.2949 -3575.2949 3.5291814e-08 1.781827e-08 9.4604148e-09 7.8596757e-08 -3575.2949 0 Loop time of 2.40613 on 1 procs for 898 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 = -3575.25102855 -3575.29486804 -3575.29486804 Force two-norm initial, final = 18.6298 1.1941e-10 Force max component initial, final = 13.3788 8.30155e-11 Final line search alpha, max atom move = 1 8.30155e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7215 | 1.7215 | 1.7215 | 0.0 | 71.55 Neigh | 0.36163 | 0.36163 | 0.36163 | 0.0 | 15.03 Comm | 0.096177 | 0.096177 | 0.096177 | 0.0 | 4.00 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.05 Other | | 0.2254 | | | 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: 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 = 242 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16040 -3575.8837 -3575.8837 -2745.6324 8688.2961 -9653.2558 -7271.9376 -3575.8837 0 16100 -3575.8995 -3575.8995 115.02178 441.62194 596.35814 -692.91474 -3575.8995 0 16200 -3575.9 -3575.9 -12.932031 -13.216742 -12.616237 -12.963115 -3575.9 0 16300 -3575.9 -3575.9 3.0720022 -2.6997763 2.2122889 9.7034938 -3575.9 0 16400 -3575.9 -3575.9 -0.12049964 -0.022591003 0.21089381 -0.54980174 -3575.9 0 16500 -3575.9 -3575.9 0.24778715 -1.6096959 2.1872508 0.16580659 -3575.9 0 16600 -3575.9 -3575.9 0.1326429 0.22356626 0.26173192 -0.087369464 -3575.9 0 16700 -3575.9 -3575.9 0.032755336 0.0099701341 0.045023083 0.04327279 -3575.9 0 16800 -3575.9 -3575.9 0.00076557549 -0.0010560811 0.0019950516 0.0013577559 -3575.9 0 16900 -3575.9 -3575.9 5.1610983e-07 -7.0826803e-07 -2.1295407e-06 4.3861383e-06 -3575.9 0 17000 -3575.9 -3575.9 1.7592581e-08 -5.5124811e-08 5.5822873e-08 5.2079682e-08 -3575.9 0 17030 -3575.9 -3575.9 -1.5307085e-07 -2.9077353e-07 -1.6425555e-08 -1.5201345e-07 -3575.9 0 Loop time of 3.18646 on 1 procs for 990 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 = -3575.88371902 -3575.89998632 -3575.89998632 Force two-norm initial, final = 15.9019 3.58993e-10 Force max component initial, final = 10.1935 3.06931e-10 Final line search alpha, max atom move = 1 3.06931e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4595 | 2.4595 | 2.4595 | 0.0 | 77.19 Neigh | 0.37186 | 0.37186 | 0.37186 | 0.0 | 11.67 Comm | 0.094096 | 0.094096 | 0.094096 | 0.0 | 2.95 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Modify | 0.016467 | 0.016467 | 0.016467 | 0.0 | 0.52 Other | | 0.2442 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 196 Dangerous builds = 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 : 17030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17030 -3575.7271 -3575.7271 800.53632 9748.7879 -9488.1074 2140.9285 -3575.7271 0 17100 -3575.731 -3575.731 -27.304918 -170.83307 1.578176 87.340141 -3575.731 0 17200 -3575.731 -3575.731 3.188966 9.3433417 -1.4121 1.6356564 -3575.731 0 17300 -3575.731 -3575.731 0.54808608 0.83744477 -0.0070729434 0.81388641 -3575.731 0 17400 -3575.731 -3575.731 -0.026745263 0.01233842 -0.016829947 -0.075744263 -3575.731 0 17500 -3575.731 -3575.731 -0.051196111 0.00023762613 -0.027980402 -0.12584556 -3575.731 0 17600 -3575.731 -3575.731 -0.015873264 -0.045832299 -0.005994726 0.0042072325 -3575.731 0 17700 -3575.731 -3575.731 -0.027185232 -0.027209877 -0.03514817 -0.019197649 -3575.731 0 17800 -3575.731 -3575.731 0.0068215186 0.0097196127 0.0016114953 0.0091334478 -3575.731 0 17900 -3575.731 -3575.731 -1.8821764e-07 4.6989624e-06 1.5965338e-06 -6.8601491e-06 -3575.731 0 17947 -3575.731 -3575.731 7.5506695e-08 1.1897102e-07 -4.3089276e-09 1.11858e-07 -3575.731 0 Loop time of 2.79319 on 1 procs for 917 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.72714175 -3575.73104579 -3575.73104579 Force two-norm initial, final = 14.5579 3.63124e-10 Force max component initial, final = 10.2933 1.25587e-10 Final line search alpha, max atom move = 1 1.25587e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2458 | 2.2458 | 2.2458 | 0.0 | 80.40 Neigh | 0.20649 | 0.20649 | 0.20649 | 0.0 | 7.39 Comm | 0.069825 | 0.069825 | 0.069825 | 0.0 | 2.50 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.04 Other | | 0.2698 | | | 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: 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 = 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 : 17947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17947 -3574.5341 -3574.5341 5523.3008 10109.037 -8447.6598 14908.525 -3574.5341 0 18000 -3574.5876 -3574.5876 -573.62587 -1692.8621 -110.614 82.598464 -3574.5876 0 18100 -3574.5893 -3574.5893 -6.1678176 5.2648974 -3.0933614 -20.674989 -3574.5893 0 18200 -3574.5893 -3574.5893 -35.049923 -21.978155 -38.485701 -44.685912 -3574.5893 0 18300 -3574.5893 -3574.5893 -0.18796845 1.4162489 0.45812604 -2.4382803 -3574.5893 0 18400 -3574.5893 -3574.5893 -1.0415315 -0.31990601 -0.24206296 -2.5626255 -3574.5893 0 18500 -3574.5893 -3574.5893 -0.17405124 -0.60477289 0.034225488 0.048393677 -3574.5893 0 18600 -3574.5893 -3574.5893 0.067101811 0.059520768 0.05960613 0.082178535 -3574.5893 0 18700 -3574.5893 -3574.5893 0.0029074914 0.0036357344 0.0019353257 0.003151414 -3574.5893 0 18800 -3574.5893 -3574.5893 5.279823e-06 -3.9219865e-05 -5.5996649e-05 0.00011105598 -3574.5893 0 18900 -3574.5893 -3574.5893 -4.3853662e-07 -6.8708708e-07 6.564232e-07 -1.284946e-06 -3574.5893 0 18979 -3574.5893 -3574.5893 2.05793e-08 -7.0610309e-09 -1.0256137e-08 7.9055067e-08 -3574.5893 0 Loop time of 1.96188 on 1 procs for 1032 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 = -3574.53412441 -3574.58929326 -3574.58929326 Force two-norm initial, final = 21.585 9.81203e-11 Force max component initial, final = 15.7417 8.34676e-11 Final line search alpha, max atom move = 1 8.34676e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4497 | 1.4497 | 1.4497 | 0.0 | 73.89 Neigh | 0.24214 | 0.24214 | 0.24214 | 0.0 | 12.34 Comm | 0.09034 | 0.09034 | 0.09034 | 0.0 | 4.60 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.06 Other | | 0.1782 | | | 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: 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 = 207 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 : 18979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18979 -3572.3384 -3572.3384 10447.049 9497.8711 -6677.1902 28520.466 -3572.3384 0 19000 -3572.5017 -3572.5017 -6172.883 -6420.6051 -3464.4238 -8633.62 -3572.5017 0 19100 -3572.5214 -3572.5214 119.6953 528.16438 -161.22001 -7.8584753 -3572.5214 0 19200 -3572.5215 -3572.5215 -13.865289 -2.7002413 2.3937519 -41.289379 -3572.5215 0 19300 -3572.5215 -3572.5215 5.5672902 -3.6447865 6.8526402 13.494017 -3572.5215 0 19400 -3572.5215 -3572.5215 0.2245057 0.82852576 0.56882593 -0.72383458 -3572.5215 0 19500 -3572.5215 -3572.5215 -0.040722487 0.11104946 0.23350757 -0.46672449 -3572.5215 0 19595 -3572.5215 -3572.5215 -0.33877045 -0.69196219 -0.32026441 -0.0040847642 -3572.5215 0 Loop time of 1.48049 on 1 procs for 616 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 = -3572.33843116 -3572.52148515 -3572.52148515 Force two-norm initial, final = 33.8596 0.000843599 Force max component initial, final = 30.1203 0.000730991 Final line search alpha, max atom move = 1 0.000730991 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97412 | 0.97412 | 0.97412 | 0.0 | 65.80 Neigh | 0.29613 | 0.29613 | 0.29613 | 0.0 | 20.00 Comm | 0.058041 | 0.058041 | 0.058041 | 0.0 | 3.92 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.1514 | | | 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 = 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 : 19595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19595 -3569.4679 -3569.4679 14381.621 7715.0408 -4748.4066 40178.23 -3569.4679 0 19600 -3569.6807 -3569.6807 -24951.223 -16571.571 -27502.785 -30779.311 -3569.6807 0 19700 -3569.7993 -3569.7993 200.10487 0.27984149 347.04189 252.99287 -3569.7993 0 19800 -3569.8007 -3569.8007 8.9082085 0.20668368 12.72631 13.791631 -3569.8007 0 19900 -3569.8007 -3569.8007 -22.773583 -64.172109 -1.157562 -2.9910793 -3569.8007 0 20000 -3569.8007 -3569.8007 12.607067 23.196641 12.250084 2.3744778 -3569.8007 0 20100 -3569.8007 -3569.8007 -0.17566893 0.011317803 -1.4973415 0.95901692 -3569.8007 0 20200 -3569.8007 -3569.8007 0.071915932 0.10224247 0.044374644 0.069130686 -3569.8007 0 20300 -3569.8007 -3569.8007 -0.0012116975 -0.0087039661 0.0018132317 0.0032556419 -3569.8007 0 20400 -3569.8007 -3569.8007 0.00077377334 0.015937897 -0.017043214 0.0034266375 -3569.8007 0 20500 -3569.8007 -3569.8007 -7.4964771e-05 0.00036779746 0.00022484876 -0.00081754053 -3569.8007 0 20600 -3569.8007 -3569.8007 3.4668301e-05 0.00082141794 -0.00061970821 -9.7704829e-05 -3569.8007 0 20700 -3569.8007 -3569.8007 3.8483491e-07 -2.0765527e-07 1.7545997e-06 -3.924397e-07 -3569.8007 0 20727 -3569.8007 -3569.8007 1.0022918e-06 1.614784e-06 1.3004252e-06 9.1666231e-08 -3569.8007 0 Loop time of 3.71947 on 1 procs for 1132 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 = -3569.46786655 -3569.80070952 -3569.80070952 Force two-norm initial, final = 45.4032 2.50224e-09 Force max component initial, final = 42.4475 1.70692e-09 Final line search alpha, max atom move = 1 1.70692e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8894 | 2.8894 | 2.8894 | 0.0 | 77.68 Neigh | 0.36494 | 0.36494 | 0.36494 | 0.0 | 9.81 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 3.22 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.03 Other | | 0.3436 | | | 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: 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 = 272 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 : 20727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20727 -3566.3467 -3566.3467 16157.74 5333.6524 -3107.1205 46246.687 -3566.3467 0 20800 -3566.7629 -3566.7629 -430.13216 6.8420074 519.85148 -1817.09 -3566.7629 0 20900 -3566.7739 -3566.7739 -16.580106 -137.3602 133.96578 -46.345891 -3566.7739 0 21000 -3566.7741 -3566.7741 -4.9957671 -8.5339971 -8.3421197 1.8888156 -3566.7741 0 21100 -3566.7741 -3566.7741 2.6459879 12.629727 -1.7183504 -2.9734131 -3566.7741 0 21200 -3566.7741 -3566.7741 7.4083085 -3.2368497 17.062897 8.3988787 -3566.7741 0 21300 -3566.7741 -3566.7741 -0.038303794 0.0025543642 -0.033903719 -0.083562028 -3566.7741 0 21400 -3566.7741 -3566.7741 -0.00031085828 -0.0025667039 0.0048454113 -0.0032112823 -3566.7741 0 21402 -3566.7741 -3566.7741 -0.0028332103 -0.0021698415 -0.0041750198 -0.0021547695 -3566.7741 0 Loop time of 2.69273 on 1 procs for 675 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 = -3566.34674912 -3566.77410369 -3566.77410369 Force two-norm initial, final = 51.5115 6.06686e-06 Force max component initial, final = 48.8838 4.41581e-06 Final line search alpha, max atom move = 1 4.41581e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9537 | 1.9537 | 1.9537 | 0.0 | 72.55 Neigh | 0.53754 | 0.53754 | 0.53754 | 0.0 | 19.96 Comm | 0.075634 | 0.075634 | 0.075634 | 0.0 | 2.81 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.03 Other | | 0.1249 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 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 : 21402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21402 -3563.2851 -3563.2851 16672.671 3298.501 -1820.1387 48539.65 -3563.2851 0 21500 -3563.7354 -3563.7354 -752.11295 -2415.2373 121.09356 37.804851 -3563.7354 0 21600 -3563.737 -3563.737 32.416611 72.140541 118.60937 -93.500076 -3563.737 0 21700 -3563.7371 -3563.7371 9.5256958 8.214723 11.335787 9.0265775 -3563.7371 0 21800 -3563.7371 -3563.7371 2.4075693 -3.5450313 8.8432862 1.9244529 -3563.7371 0 21900 -3563.7371 -3563.7371 1.1526087 -0.016344896 2.0331282 1.4410429 -3563.7371 0 22000 -3563.7371 -3563.7371 0.64159035 1.8355965 0.45706195 -0.36788743 -3563.7371 0 22100 -3563.7371 -3563.7371 -0.032256236 -0.20364615 0.034512631 0.072364812 -3563.7371 0 22200 -3563.7371 -3563.7371 0.0022467793 0.00041088191 0.010491063 -0.0041616073 -3563.7371 0 22300 -3563.7371 -3563.7371 0.0054466834 0.00805164 0.0046699342 0.003618476 -3563.7371 0 22400 -3563.7371 -3563.7371 0.0020310175 0.0010722222 -4.9993708e-05 0.0050708241 -3563.7371 0 22500 -3563.7371 -3563.7371 -0.0014477371 -0.0015231391 -0.001575499 -0.0012445731 -3563.7371 0 22541 -3563.7371 -3563.7371 4.3885291e-07 7.9016451e-07 2.3375302e-07 2.926412e-07 -3563.7371 0 Loop time of 2.89154 on 1 procs for 1139 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 = -3563.28512426 -3563.7370887 -3563.7370887 Force two-norm initial, final = 53.7116 1.55824e-09 Force max component initial, final = 51.3385 8.36358e-10 Final line search alpha, max atom move = 1 8.36358e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2031 | 2.2031 | 2.2031 | 0.0 | 76.19 Neigh | 0.3355 | 0.3355 | 0.3355 | 0.0 | 11.60 Comm | 0.13131 | 0.13131 | 0.13131 | 0.0 | 4.54 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.05 Other | | 0.22 | | | 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: 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 = 304 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 : 22541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22541 -3560.4565 -3560.4565 15590.362 952.4884 -1024.2033 46842.801 -3560.4565 0 22600 -3560.8619 -3560.8619 -247.64457 1243.493 875.44668 -2861.8734 -3560.8619 0 22700 -3560.8726 -3560.8726 -522.14762 -48.038005 -871.35127 -647.05358 -3560.8726 0 22800 -3560.8731 -3560.8731 -3.9103081 17.736019 5.6974307 -35.164374 -3560.8731 0 22900 -3560.8731 -3560.8731 -27.160472 -41.636296 2.0452767 -41.890396 -3560.8731 0 23000 -3560.8731 -3560.8731 3.4349623 4.8598414 1.4256261 4.0194194 -3560.8731 0 23100 -3560.8731 -3560.8731 0.67473336 0.64173482 0.46727561 0.91518966 -3560.8731 0 23200 -3560.8731 -3560.8731 -0.073103366 -0.063169825 -0.10062576 -0.055514507 -3560.8731 0 23300 -3560.8731 -3560.8731 0.015362231 0.0037247441 0.034244457 0.0081174918 -3560.8731 0 23371 -3560.8731 -3560.8731 6.519202e-05 2.6063618e-05 -3.7350748e-05 0.00020686319 -3560.8731 0 Loop time of 2.94849 on 1 procs for 830 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 = -3560.45648401 -3560.87314515 -3560.87314515 Force two-norm initial, final = 51.6981 7.63277e-07 Force max component initial, final = 49.5755 2.18918e-07 Final line search alpha, max atom move = 1 2.18918e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1056 | 2.1056 | 2.1056 | 0.0 | 71.41 Neigh | 0.5134 | 0.5134 | 0.5134 | 0.0 | 17.41 Comm | 0.087534 | 0.087534 | 0.087534 | 0.0 | 2.97 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.04 Other | | 0.2407 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 311 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23371 -3557.9274 -3557.9274 14289.323 -173.0622 -507.84249 43548.873 -3557.9274 0 23400 -3558.2566 -3558.2566 97.117767 -577.72625 -66.778515 935.85807 -3558.2566 0 23500 -3558.2834 -3558.2834 -116.62964 -338.69259 72.179996 -83.376336 -3558.2834 0 23600 -3558.2836 -3558.2836 13.429073 16.167446 9.8980813 14.22169 -3558.2836 0 23700 -3558.2836 -3558.2836 4.0412789 2.683098 6.6356792 2.8050594 -3558.2836 0 23800 -3558.2836 -3558.2836 -1.3549225 -3.5621407 0.86811484 -1.3707416 -3558.2836 0 23900 -3558.2836 -3558.2836 0.0021804068 -0.026481269 -0.0095584965 0.042580985 -3558.2836 0 24000 -3558.2836 -3558.2836 -0.00024644869 -0.00019734987 -0.0063189813 0.005776985 -3558.2836 0 24100 -3558.2836 -3558.2836 -0.0036637025 -0.0023617945 -0.0021554725 -0.0064738407 -3558.2836 0 24200 -3558.2836 -3558.2836 -3.0901531e-07 -1.2975139e-07 -9.171411e-08 -7.0558043e-07 -3558.2836 0 24300 -3558.2836 -3558.2836 -8.0259021e-08 -9.7779233e-08 6.4398167e-08 -2.07396e-07 -3558.2836 0 24400 -3558.2836 -3558.2836 3.2671071e-07 4.9147291e-07 2.5273493e-07 2.3592429e-07 -3558.2836 0 24457 -3558.2836 -3558.2836 -2.0927153e-08 -1.1414186e-07 -6.1724702e-08 1.130851e-07 -3558.2836 0 Loop time of 4.25181 on 1 procs for 1086 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 = -3557.92740483 -3558.28362047 -3558.28362047 Force two-norm initial, final = 48.0043 1.93792e-10 Force max component initial, final = 46.1185 1.20962e-10 Final line search alpha, max atom move = 1 1.20962e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0496 | 3.0496 | 3.0496 | 0.0 | 71.72 Neigh | 0.72715 | 0.72715 | 0.72715 | 0.0 | 17.10 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 3.45 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.03 Other | | 0.3266 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 293 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24457 -3555.7262 -3555.7262 12716.184 -942.02238 -207.00042 39297.574 -3555.7262 0 24500 -3556.003 -3556.003 -1529.0561 -3423.6337 704.329 -1867.8636 -3556.003 0 24600 -3556.0122 -3556.0122 -43.453063 -31.33909 -213.61254 114.59244 -3556.0122 0 24700 -3556.0125 -3556.0125 85.640761 123.73965 41.965481 91.217158 -3556.0125 0 24800 -3556.0125 -3556.0125 -4.7777114 -35.949075 13.381525 8.2344154 -3556.0125 0 24900 -3556.0125 -3556.0125 -1.70952 3.2343067 -3.9314668 -4.4313998 -3556.0125 0 25000 -3556.0125 -3556.0125 5.4909335 10.048842 12.141271 -5.717312 -3556.0125 0 25097 -3556.0125 -3556.0125 -0.058877514 -0.1077005 0.10990789 -0.17883993 -3556.0125 0 Loop time of 2.68392 on 1 procs for 640 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 = -3555.72616695 -3556.01249998 -3556.01249998 Force two-norm initial, final = 43.2769 0.000250852 Force max component initial, final = 41.6417 0.000189505 Final line search alpha, max atom move = 1 0.000189505 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8079 | 1.8079 | 1.8079 | 0.0 | 67.36 Neigh | 0.55757 | 0.55757 | 0.55757 | 0.0 | 20.77 Comm | 0.085175 | 0.085175 | 0.085175 | 0.0 | 3.17 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.04 Other | | 0.2322 | | | 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: 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 = 307 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25097 -3553.8498 -3553.8498 10892.975 -1335.2294 -39.295886 34053.452 -3553.8498 0 25100 -3553.8805 -3553.8805 12426.437 4469.4816 2639.66 30170.169 -3553.8805 0 25200 -3554.0656 -3554.0656 -3849.9456 -4288.1992 -3077.5949 -4184.0425 -3554.0656 0 25300 -3554.0672 -3554.0672 -108.13336 -22.083713 -223.8806 -78.435761 -3554.0672 0 25400 -3554.0672 -3554.0672 2.5276169 14.513462 -9.4847221 2.5541107 -3554.0672 0 25500 -3554.0672 -3554.0672 -28.853911 -19.609508 -62.936633 -4.0155931 -3554.0672 0 25600 -3554.0672 -3554.0672 -0.013915858 0.068254047 -1.5278654 1.4178638 -3554.0672 0 25700 -3554.0672 -3554.0672 -0.86162155 -1.1137334 -1.4578923 -0.013238986 -3554.0672 0 25800 -3554.0672 -3554.0672 -0.5187161 -1.2175921 -3.2149878 2.8764316 -3554.0672 0 25900 -3554.0672 -3554.0672 -0.74903383 -0.49867785 -1.7046391 -0.043784511 -3554.0672 0 26000 -3554.0672 -3554.0672 -0.1186421 -0.21679399 0.036286961 -0.17541928 -3554.0672 0 26100 -3554.0672 -3554.0672 -0.56049208 0.11391993 -0.45983235 -1.3355638 -3554.0672 0 26200 -3554.0672 -3554.0672 -0.0046863362 -0.04386003 0.089917757 -0.060116736 -3554.0672 0 26300 -3554.0672 -3554.0672 -0.0040524376 -0.0025863651 -0.00737293 -0.0021980175 -3554.0672 0 26358 -3554.0672 -3554.0672 5.5375373e-05 7.9475132e-05 3.2591567e-05 5.405942e-05 -3554.0672 0 Loop time of 3.96984 on 1 procs for 1261 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 = -3553.84982541 -3554.06722095 -3554.06722095 Force two-norm initial, final = 37.5102 1.27947e-07 Force max component initial, final = 36.105 8.43104e-08 Final line search alpha, max atom move = 1 8.43104e-08 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8035 | 2.8035 | 2.8035 | 0.0 | 70.62 Neigh | 0.65171 | 0.65171 | 0.65171 | 0.0 | 16.42 Comm | 0.19562 | 0.19562 | 0.19562 | 0.0 | 4.93 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.04 Other | | 0.3172 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26358 -3552.279 -3552.279 9051.5021 -1633.5781 47.485897 28740.599 -3552.279 0 26400 -3552.4266 -3552.4266 782.48824 -239.99134 1263.572 1323.8841 -3552.4266 0 26500 -3552.4357 -3552.4357 -527.09409 -564.7075 -930.95123 -85.623549 -3552.4357 0 26600 -3552.4359 -3552.4359 4.2224242 -5.7417597 -3.5263519 21.935384 -3552.4359 0 26700 -3552.4359 -3552.4359 -5.3111582 -7.6647117 -6.4900893 -1.7786735 -3552.4359 0 26800 -3552.4359 -3552.4359 -1.5787891 -0.79715192 0.055893598 -3.9951091 -3552.4359 0 26900 -3552.4359 -3552.4359 0.22889232 0.17181945 0.21018014 0.30467736 -3552.4359 0 27000 -3552.4359 -3552.4359 -0.1739162 0.42059412 -0.31603506 -0.62630765 -3552.4359 0 27100 -3552.4359 -3552.4359 0.0011168964 0.031211914 0.0099835691 -0.037844794 -3552.4359 0 27200 -3552.4359 -3552.4359 -0.00010461665 0.00088564923 -0.00068419077 -0.00051530841 -3552.4359 0 27300 -3552.4359 -3552.4359 -4.5449999e-06 -4.1626414e-06 -5.8090442e-06 -3.663314e-06 -3552.4359 0 27400 -3552.4359 -3552.4359 -3.0079256e-07 -5.0490734e-07 2.9133623e-07 -6.8880658e-07 -3552.4359 0 27454 -3552.4359 -3552.4359 -1.9185676e-08 7.4123892e-08 -5.0926575e-09 -1.2658826e-07 -3552.4359 0 Loop time of 3.92642 on 1 procs for 1096 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 = -3552.27897967 -3552.4359118 -3552.4359118 Force two-norm initial, final = 31.6775 1.64875e-10 Force max component initial, final = 30.4874 1.34282e-10 Final line search alpha, max atom move = 1 1.34282e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7776 | 2.7776 | 2.7776 | 0.0 | 70.74 Neigh | 0.52017 | 0.52017 | 0.52017 | 0.0 | 13.25 Comm | 0.16269 | 0.16269 | 0.16269 | 0.0 | 4.14 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.03 Other | | 0.4644 | | | 11.83 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: 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 = 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 : 27454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27454 -3550.9956 -3550.9956 7262.3047 -1822.2798 60.761146 23548.433 -3550.9956 0 27500 -3551.0975 -3551.0975 12.48797 -161.29185 343.64508 -144.88932 -3551.0975 0 27600 -3551.1025 -3551.1025 78.061191 6.2060441 143.2704 84.707132 -3551.1025 0 27700 -3551.1026 -3551.1026 57.643774 103.07276 3.1402363 66.718321 -3551.1026 0 27800 -3551.1026 -3551.1026 14.463879 43.753575 25.021304 -25.383242 -3551.1026 0 27900 -3551.1026 -3551.1026 -0.36088284 -1.8455493 -0.17386555 0.93676637 -3551.1026 0 28000 -3551.1026 -3551.1026 0.12644494 0.18583672 0.073065387 0.12043271 -3551.1026 0 28100 -3551.1026 -3551.1026 -0.00055786144 -0.0018096767 0.00085852078 -0.00072242841 -3551.1026 0 28200 -3551.1026 -3551.1026 -2.0635454e-05 -2.355935e-05 -1.9277005e-05 -1.9070006e-05 -3551.1026 0 28237 -3551.1026 -3551.1026 -4.2119967e-06 -3.9434944e-06 -3.972406e-06 -4.7200898e-06 -3551.1026 0 Loop time of 2.38483 on 1 procs for 783 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 = -3550.99555892 -3551.10257812 -3551.10257812 Force two-norm initial, final = 25.984 7.79498e-09 Force max component initial, final = 24.9904 5.00915e-09 Final line search alpha, max atom move = 1 5.00915e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6334 | 1.6334 | 1.6334 | 0.0 | 68.49 Neigh | 0.46777 | 0.46777 | 0.46777 | 0.0 | 19.61 Comm | 0.089385 | 0.089385 | 0.089385 | 0.0 | 3.75 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.04 Other | | 0.1932 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 258 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28237 -3549.9855 -3549.9855 5614.8596 -1687.1786 -43.251153 18575.009 -3549.9855 0 28300 -3550.0513 -3550.0513 -189.36333 -189.61905 -273.40038 -105.07057 -3550.0513 0 28400 -3550.0529 -3550.0529 -5.5735023 -52.680477 25.129176 10.830794 -3550.0529 0 28500 -3550.0529 -3550.0529 -15.932068 -10.657071 6.0571688 -43.196302 -3550.0529 0 28600 -3550.0529 -3550.0529 16.876158 -9.056892 49.284036 10.40133 -3550.0529 0 28700 -3550.0529 -3550.0529 -0.55736083 1.1018886 -1.7132207 -1.0607504 -3550.0529 0 28800 -3550.0529 -3550.0529 -0.0029093414 -0.015955278 -0.028377849 0.035605102 -3550.0529 0 28889 -3550.0529 -3550.0529 1.8869591e-05 0.0003886604 0.00092471625 -0.0012567679 -3550.0529 0 Loop time of 2.5811 on 1 procs for 652 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 = -3549.98548725 -3550.05292972 -3550.05292972 Force two-norm initial, final = 20.5136 2.06195e-06 Force max component initial, final = 19.7196 1.33421e-06 Final line search alpha, max atom move = 1 1.33421e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 67.75 Neigh | 0.51358 | 0.51358 | 0.51358 | 0.0 | 19.90 Comm | 0.14432 | 0.14432 | 0.14432 | 0.0 | 5.59 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.03 Other | | 0.1736 | | | 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: 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 = 272 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28889 -3549.2313 -3549.2313 4336.0964 -1060.7332 156.76117 13912.261 -3549.2313 0 28900 -3549.2618 -3549.2618 -708.41316 -38.720798 -872.25898 -1214.2597 -3549.2618 0 29000 -3549.2694 -3549.2694 -148.66961 -305.29822 255.59222 -396.30284 -3549.2694 0 29100 -3549.2696 -3549.2696 -24.466819 19.737772 -4.2216624 -88.916565 -3549.2696 0 29200 -3549.2696 -3549.2696 -6.0305942 49.719247 -34.784606 -33.026424 -3549.2696 0 29300 -3549.2696 -3549.2696 -3.1566026 -4.3671871 -1.2973348 -3.805286 -3549.2696 0 29400 -3549.2696 -3549.2696 -0.23320841 0.056363118 -0.85060282 0.094614474 -3549.2696 0 29500 -3549.2696 -3549.2696 -0.023117215 -0.036365089 -0.018617365 -0.014369191 -3549.2696 0 29600 -3549.2696 -3549.2696 0.003304684 0.0028386639 0.0037017024 0.0033736859 -3549.2696 0 29700 -3549.2696 -3549.2696 7.6399152e-07 9.1967183e-07 6.9450883e-07 6.7779389e-07 -3549.2696 0 29746 -3549.2696 -3549.2696 1.7612767e-08 3.4850869e-08 1.4321328e-08 3.6661036e-09 -3549.2696 0 Loop time of 3.11865 on 1 procs for 857 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 = -3549.23134392 -3549.2695791 -3549.2695791 Force two-norm initial, final = 15.3416 1.07932e-10 Force max component initial, final = 14.7738 3.7018e-11 Final line search alpha, max atom move = 1 3.7018e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3109 | 2.3109 | 2.3109 | 0.0 | 74.10 Neigh | 0.48048 | 0.48048 | 0.48048 | 0.0 | 15.41 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 4.04 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.03 Other | | 0.2 | | | 6.41 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 233 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 : 29746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29746 -3548.7252 -3548.7252 2722.3244 -945.63964 35.111284 9077.5015 -3548.7252 0 29800 -3548.7418 -3548.7418 -585.68894 -710.81742 -407.86858 -638.38081 -3548.7418 0 29900 -3548.7422 -3548.7422 -7.9255769 -5.2738883 -9.8422244 -8.6606179 -3548.7422 0 30000 -3548.7423 -3548.7423 31.548129 44.409979 -29.335566 79.569974 -3548.7423 0 30100 -3548.7423 -3548.7423 -0.28635464 1.1532714 2.8829155 -4.8952508 -3548.7423 0 30200 -3548.7423 -3548.7423 -1.0552434 -0.71247936 -0.95700831 -1.4962425 -3548.7423 0 30300 -3548.7423 -3548.7423 -0.15831556 -0.18648842 -0.48983476 0.20137651 -3548.7423 0 30400 -3548.7423 -3548.7423 0.22083409 -0.1689626 0.35878804 0.47267681 -3548.7423 0 30487 -3548.7423 -3548.7423 0.031665864 0.036239066 0.040510863 0.018247662 -3548.7423 0 Loop time of 2.75375 on 1 procs for 741 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 = -3548.72515285 -3548.74225689 -3548.74225689 Force two-norm initial, final = 10.0477 6.81465e-05 Force max component initial, final = 9.64182 4.30349e-05 Final line search alpha, max atom move = 1 4.30349e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 71.12 Neigh | 0.47758 | 0.47758 | 0.47758 | 0.0 | 17.34 Comm | 0.16227 | 0.16227 | 0.16227 | 0.0 | 5.89 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.03 Other | | 0.1543 | | | 5.60 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 218 Dangerous builds = 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 : 30487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30487 -3548.4579 -3548.4579 1502.6333 -439.48449 36.847952 4910.5366 -3548.4579 0 30500 -3548.4618 -3548.4618 205.82046 144.69828 227.3318 245.43131 -3548.4618 0 30600 -3548.4628 -3548.4628 -184.94462 -108.75473 -187.04691 -259.03221 -3548.4628 0 30700 -3548.4628 -3548.4628 -1.9440465 -0.88311384 -1.5251719 -3.4238537 -3548.4628 0 30800 -3548.4628 -3548.4628 -0.029684867 -0.034031589 -0.24688457 0.19186156 -3548.4628 0 30900 -3548.4628 -3548.4628 -0.14573141 -0.70143583 -0.5680326 0.8322742 -3548.4628 0 31000 -3548.4628 -3548.4628 -0.045859887 -0.019930986 -0.052389249 -0.065259428 -3548.4628 0 31100 -3548.4628 -3548.4628 0.00281344 0.0021601309 -0.0020493855 0.0083295747 -3548.4628 0 31200 -3548.4628 -3548.4628 1.0893835e-06 -6.2626923e-05 -7.5181521e-05 0.0001410766 -3548.4628 0 31300 -3548.4628 -3548.4628 9.4159224e-08 -2.9863628e-07 1.086605e-06 -5.0549101e-07 -3548.4628 0 31391 -3548.4628 -3548.4628 8.8800811e-08 1.7819121e-08 -6.7523207e-08 3.1610652e-07 -3548.4628 0 Loop time of 3.06765 on 1 procs for 904 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 = -3548.45790544 -3548.46282829 -3548.46282829 Force two-norm initial, final = 5.41934 4.02824e-10 Force max component initial, final = 5.21657 3.35808e-10 Final line search alpha, max atom move = 1 3.35808e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3319 | 2.3319 | 2.3319 | 0.0 | 76.02 Neigh | 0.33372 | 0.33372 | 0.33372 | 0.0 | 10.88 Comm | 0.1052 | 0.1052 | 0.1052 | 0.0 | 3.43 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.04 Other | | 0.2954 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 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 : 31391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31391 -3548.4251 -3548.4251 307.80982 176.77388 19.636214 727.01938 -3548.4251 0 31400 -3548.4252 -3548.4252 256.17976 66.652332 409.39535 292.49159 -3548.4252 0 31500 -3548.4252 -3548.4252 4.7772374 23.203061 3.07338 -11.944729 -3548.4252 0 31600 -3548.4252 -3548.4252 -1.126856 0.56135746 0.35567355 -4.297599 -3548.4252 0 31700 -3548.4252 -3548.4252 -0.19694705 -0.019533897 -0.29444824 -0.27685902 -3548.4252 0 31800 -3548.4252 -3548.4252 -0.0034969776 -0.0026009228 -0.0049989604 -0.0028910497 -3548.4252 0 31829 -3548.4252 -3548.4252 0.0024488278 0.0041037364 0.0020196432 0.0012231037 -3548.4252 0 Loop time of 1.42025 on 1 procs for 438 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 = -3548.42512823 -3548.42522829 -3548.42522829 Force two-norm initial, final = 0.817473 5.10895e-06 Force max component initial, final = 0.772392 4.35989e-06 Final line search alpha, max atom move = 1 4.35989e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 76.77 Neigh | 0.16789 | 0.16789 | 0.16789 | 0.0 | 11.82 Comm | 0.043311 | 0.043311 | 0.043311 | 0.0 | 3.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.04 Other | | 0.1181 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31829 -3548.6259 -3548.6259 -1285.6711 175.27842 -385.42693 -3646.8649 -3548.6259 0 31900 -3548.6285 -3548.6285 -65.720332 35.179604 -48.955382 -183.38522 -3548.6285 0 32000 -3548.6286 -3548.6286 -10.301598 -16.048112 -16.39998 1.5432974 -3548.6286 0 32100 -3548.6286 -3548.6286 -6.7836608 6.7983739 -7.7362377 -19.413119 -3548.6286 0 32200 -3548.6286 -3548.6286 0.80779514 0.4251519 -0.42930928 2.4275428 -3548.6286 0 32300 -3548.6286 -3548.6286 0.3871659 0.24137142 0.43180828 0.488318 -3548.6286 0 32400 -3548.6286 -3548.6286 -0.022835847 -0.030822348 -0.020287045 -0.017398147 -3548.6286 0 32500 -3548.6286 -3548.6286 0.0010304738 0.00044255251 0.00089067941 0.0017581895 -3548.6286 0 32559 -3548.6286 -3548.6286 -2.1193042e-05 -2.2110478e-05 -1.8003596e-05 -2.3465053e-05 -3548.6286 0 Loop time of 2.56316 on 1 procs for 730 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.62587647 -3548.62858903 -3548.62858903 Force two-norm initial, final = 4.02665 5.41567e-08 Force max component initial, final = 3.87452 2.49296e-08 Final line search alpha, max atom move = 1 2.49296e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8674 | 1.8674 | 1.8674 | 0.0 | 72.86 Neigh | 0.38879 | 0.38879 | 0.38879 | 0.0 | 15.17 Comm | 0.084856 | 0.084856 | 0.084856 | 0.0 | 3.31 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.017078 | 0.017078 | 0.017078 | 0.0 | 0.67 Other | | 0.2048 | | | 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: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 Neighbor list builds = 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 : 32559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32559 -3549.0648 -3549.0648 -2179.7483 739.31451 25.94044 -7304.4997 -3549.0648 0 32600 -3549.0761 -3549.0761 -474.56016 66.017601 -99.363387 -1390.3347 -3549.0761 0 32700 -3549.0768 -3549.0768 43.183552 127.73186 -25.684812 27.50361 -3549.0768 0 32800 -3549.0768 -3549.0768 6.1426527 5.7821763 7.0232191 5.6225627 -3549.0768 0 32900 -3549.0768 -3549.0768 2.1636264 0.73481895 6.7511583 -0.9950981 -3549.0768 0 33000 -3549.0768 -3549.0768 0.0030940892 0.31676224 -0.22808216 -0.079397811 -3549.0768 0 33100 -3549.0768 -3549.0768 0.010488958 -0.19388181 0.20427919 0.0210695 -3549.0768 0 33200 -3549.0768 -3549.0768 0.073419249 0.20372465 0.095458471 -0.078925377 -3549.0768 0 33300 -3549.0768 -3549.0768 0.30731528 0.18081346 0.49620326 0.24492913 -3549.0768 0 33400 -3549.0768 -3549.0768 -0.010700804 0.063335201 -0.03842528 -0.057012333 -3549.0768 0 33500 -3549.0768 -3549.0768 0.00015252889 -0.00040380728 0.00076999198 9.1401969e-05 -3549.0768 0 33506 -3549.0768 -3549.0768 5.1355934e-07 -0.00011443338 -2.2059209e-05 0.00013803327 -3549.0768 0 Loop time of 2.69472 on 1 procs for 947 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 = -3549.06477412 -3549.07677491 -3549.07677491 Force two-norm initial, final = 8.08543 2.37231e-07 Force max component initial, final = 7.75995 1.4664e-07 Final line search alpha, max atom move = 1 1.4664e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0273 | 2.0273 | 2.0273 | 0.0 | 75.23 Neigh | 0.34203 | 0.34203 | 0.34203 | 0.0 | 12.69 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 3.73 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.04 Other | | 0.2233 | | | 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: 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 = 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 : 33506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33506 -3549.7503 -3549.7503 -3611.41 852.538 -144.45313 -11542.315 -3549.7503 0 33600 -3549.7794 -3549.7794 -101.4599 283.42142 -756.67169 168.87056 -3549.7794 0 33700 -3549.7796 -3549.7796 35.664896 60.584113 15.505699 30.904876 -3549.7796 0 33800 -3549.7796 -3549.7796 -1.5405424 0.85755224 -1.2970214 -4.1821581 -3549.7796 0 33900 -3549.7796 -3549.7796 -4.5665355 4.4126855 -8.9109024 -9.2013895 -3549.7796 0 34000 -3549.7796 -3549.7796 0.69581916 0.5481336 0.23902454 1.3002993 -3549.7796 0 34100 -3549.7796 -3549.7796 0.063377773 0.2756734 -0.23603283 0.15049275 -3549.7796 0 34200 -3549.7796 -3549.7796 0.0086510673 0.00097672402 0.0097343536 0.015242124 -3549.7796 0 34300 -3549.7796 -3549.7796 0.00075924454 0.0012060986 0.00036988891 0.00070174614 -3549.7796 0 34400 -3549.7796 -3549.7796 2.671141e-07 -2.4564106e-07 8.5249608e-06 -7.4779774e-06 -3549.7796 0 34441 -3549.7796 -3549.7796 -6.4152174e-06 -3.4875259e-06 -8.8343386e-06 -6.9237876e-06 -3549.7796 0 Loop time of 2.45259 on 1 procs for 935 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 = -3549.75030957 -3549.77961343 -3549.77961343 Force two-norm initial, final = 12.7243 1.25434e-08 Force max component initial, final = 12.2605 9.38231e-09 Final line search alpha, max atom move = 1 9.38231e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 78.90 Neigh | 0.26924 | 0.26924 | 0.26924 | 0.0 | 10.98 Comm | 0.065689 | 0.065689 | 0.065689 | 0.0 | 2.68 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.05 Other | | 0.1811 | | | 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: 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 = 209 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34441 -3550.6908 -3550.6908 -4741.0903 1202.4351 25.83433 -15451.54 -3550.6908 0 34500 -3550.7425 -3550.7425 -542.31119 -256.59741 -156.5954 -1213.7407 -3550.7425 0 34600 -3550.7444 -3550.7444 18.670904 76.653824 2.6674768 -23.308589 -3550.7444 0 34700 -3550.7444 -3550.7444 3.7519239 3.2532456 13.567575 -5.5650485 -3550.7444 0 34800 -3550.7444 -3550.7444 -9.4971429 -27.084654 -3.4924288 2.0856543 -3550.7444 0 34900 -3550.7444 -3550.7444 -0.020313585 -0.49929481 0.34577549 0.092578557 -3550.7444 0 35000 -3550.7444 -3550.7444 -0.63358616 -0.51537462 -0.5255733 -0.85981057 -3550.7444 0 35100 -3550.7444 -3550.7444 0.068807242 0.07923366 0.053207137 0.073980929 -3550.7444 0 35200 -3550.7444 -3550.7444 -0.027394364 -0.010987607 -0.045215241 -0.025980245 -3550.7444 0 35300 -3550.7444 -3550.7444 -4.9019981e-05 0.00082813832 -0.0010963677 0.00012116946 -3550.7444 0 35400 -3550.7444 -3550.7444 -1.8546378e-06 -2.02641e-06 -1.6211175e-06 -1.916386e-06 -3550.7444 0 35418 -3550.7444 -3550.7444 2.061372e-06 2.0364641e-06 2.2244559e-06 1.9231959e-06 -3550.7444 0 Loop time of 3.23787 on 1 procs for 977 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 = -3550.69077872 -3550.74439977 -3550.74439977 Force two-norm initial, final = 17.0396 4.44444e-09 Force max component initial, final = 16.4096 2.36181e-09 Final line search alpha, max atom move = 1 2.36181e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2826 | 2.2826 | 2.2826 | 0.0 | 70.50 Neigh | 0.54144 | 0.54144 | 0.54144 | 0.0 | 16.72 Comm | 0.15431 | 0.15431 | 0.15431 | 0.0 | 4.77 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.04 Other | | 0.2579 | | | 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: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 Neighbor list builds = 272 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35418 -3551.8998 -3551.8998 -6044.5351 1303.7267 -87.475375 -19349.857 -3551.8998 0 35500 -3551.9848 -3551.9848 361.03771 -1085.9014 1252.1192 916.89535 -3551.9848 0 35600 -3551.9857 -3551.9857 -116.79039 -196.76572 -51.011219 -102.59423 -3551.9857 0 35700 -3551.9857 -3551.9857 0.60180387 9.6796717 -9.8435933 1.9693333 -3551.9857 0 35800 -3551.9857 -3551.9857 5.8292337 14.21048 4.3324364 -1.055215 -3551.9857 0 35900 -3551.9857 -3551.9857 1.4396854 2.9310534 2.1348078 -0.7468049 -3551.9857 0 36000 -3551.9857 -3551.9857 -0.13111795 -0.18692903 0.012678 -0.21910282 -3551.9857 0 36043 -3551.9857 -3551.9857 0.33899337 0.46963558 0.49631262 0.051031924 -3551.9857 0 Loop time of 1.84521 on 1 procs for 625 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 = -3551.89981229 -3551.98574329 -3551.98574329 Force two-norm initial, final = 21.3276 0.000797705 Force max component initial, final = 20.5441 0.000526783 Final line search alpha, max atom move = 1 0.000526783 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 62.82 Neigh | 0.4356 | 0.4356 | 0.4356 | 0.0 | 23.61 Comm | 0.064981 | 0.064981 | 0.064981 | 0.0 | 3.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.04 Other | | 0.1846 | | | 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: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 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 : 36043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36043 -3553.3949 -3553.3949 -7199.7679 1484.6661 25.985162 -23109.955 -3553.3949 0 36100 -3553.5158 -3553.5158 -206.62494 -285.36629 -355.14361 20.635072 -3553.5158 0 36200 -3553.5206 -3553.5206 29.736992 30.279725 47.291433 11.639818 -3553.5206 0 36300 -3553.5206 -3553.5206 -20.570463 12.487375 -70.263844 -3.9349204 -3553.5206 0 36400 -3553.5206 -3553.5206 -2.1449003 1.6407595 -5.0859051 -2.9895553 -3553.5206 0 36451 -3553.5206 -3553.5206 -0.0011101072 -0.11887718 0.046202149 0.069344706 -3553.5206 0 Loop time of 1.34124 on 1 procs for 408 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 = -3553.3949113 -3553.52062967 -3553.52062967 Force two-norm initial, final = 25.4768 0.000423401 Force max component initial, final = 24.5279 0.000126114 Final line search alpha, max atom move = 1 0.000126114 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83567 | 0.83567 | 0.83567 | 0.0 | 62.31 Neigh | 0.35491 | 0.35491 | 0.35491 | 0.0 | 26.46 Comm | 0.039131 | 0.039131 | 0.039131 | 0.0 | 2.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.04 Other | | 0.1109 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59438 ave 59438 max 59438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59438 Ave neighs/atom = 512.397 Neighbor list builds = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36451 -3555.1914 -3555.1914 -8577.9154 1206.194 -22.815639 -26917.124 -3555.1914 0 36500 -3555.3551 -3555.3551 2713.6359 -472.72415 2063.4205 6550.2113 -3555.3551 0 36600 -3555.3654 -3555.3654 18.574781 62.469533 -59.357528 52.612338 -3555.3654 0 36700 -3555.3655 -3555.3655 -10.806145 8.7092561 -27.552622 -13.57507 -3555.3655 0 36800 -3555.3655 -3555.3655 -2.3542982 22.952833 -32.392104 2.376377 -3555.3655 0 36900 -3555.3655 -3555.3655 -9.7181581 -17.937634 -7.1360225 -4.0808182 -3555.3655 0 37000 -3555.3655 -3555.3655 0.57804107 2.5327243 -0.74957762 -0.049023473 -3555.3655 0 37100 -3555.3655 -3555.3655 -0.37917813 0.97282973 -1.1253567 -0.98500745 -3555.3655 0 37200 -3555.3655 -3555.3655 -0.73386478 -1.5769439 1.9364204 -2.5610709 -3555.3655 0 37300 -3555.3655 -3555.3655 -0.31009817 -0.11960025 -0.59022374 -0.2204705 -3555.3655 0 37310 -3555.3655 -3555.3655 0.03712389 -0.045514087 0.090853242 0.066032513 -3555.3655 0 Loop time of 3.13009 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 = -3555.19144009 -3555.36550312 -3555.36550312 Force two-norm initial, final = 29.6485 0.00020527 Force max component initial, final = 28.557 9.63474e-05 Final line search alpha, max atom move = 1 9.63474e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1619 | 2.1619 | 2.1619 | 0.0 | 69.07 Neigh | 0.58374 | 0.58374 | 0.58374 | 0.0 | 18.65 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 4.71 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.03 Other | | 0.2357 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59531 ave 59531 max 59531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59531 Ave neighs/atom = 513.198 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 : 37310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37310 -3557.3025 -3557.3025 -9885.1083 884.88166 -67.069399 -30473.137 -3557.3025 0 37400 -3557.5292 -3557.5292 219.1126 -1196.7927 1704.5284 149.60207 -3557.5292 0 37500 -3557.5315 -3557.5315 88.830005 -54.649614 130.42012 190.71951 -3557.5315 0 37600 -3557.5315 -3557.5315 10.989975 7.2478906 25.473474 0.2485607 -3557.5315 0 37700 -3557.5315 -3557.5315 1.2872275 14.937681 7.9380029 -19.014001 -3557.5315 0 37800 -3557.5315 -3557.5315 0.50694964 1.7769161 1.1991024 -1.4551696 -3557.5315 0 37900 -3557.5315 -3557.5315 -0.046932487 -0.065984013 0.030552901 -0.10536635 -3557.5315 0 38000 -3557.5315 -3557.5315 -0.051229179 0.013491163 0.084068001 -0.2512467 -3557.5315 0 38003 -3557.5315 -3557.5315 0.087345844 0.15108795 0.046093371 0.064856211 -3557.5315 0 Loop time of 2.72735 on 1 procs for 693 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 = -3557.30250728 -3557.53150916 -3557.53150916 Force two-norm initial, final = 33.56 0.000196157 Force max component initial, final = 32.3142 0.000160117 Final line search alpha, max atom move = 1 0.000160117 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 64.97 Neigh | 0.57388 | 0.57388 | 0.57388 | 0.0 | 21.04 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 4.45 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.03 Other | | 0.2589 | | | 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: 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 = 267 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38003 -3559.7328 -3559.7328 -11024.184 323.19766 274.06817 -33669.817 -3559.7328 0 38100 -3560.0147 -3560.0147 -129.66587 -192.91117 -206.83098 10.74453 -3560.0147 0 38200 -3560.0181 -3560.0181 -0.017845636 -85.737558 286.02658 -200.34256 -3560.0181 0 38300 -3560.0186 -3560.0186 -2.9350701 -35.426927 7.448163 19.173554 -3560.0186 0 38400 -3560.0186 -3560.0186 -1.3622304 1.4886054 -5.5250027 -0.050293983 -3560.0186 0 38500 -3560.0186 -3560.0186 -0.28598452 -0.87847681 1.179414 -1.1588908 -3560.0186 0 38587 -3560.0186 -3560.0186 -0.0087970035 -0.003058779 -0.011996297 -0.011335935 -3560.0186 0 Loop time of 2.40278 on 1 procs for 584 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 = -3559.73276942 -3560.01859655 -3560.01859655 Force two-norm initial, final = 37.0852 3.48484e-05 Force max component initial, final = 35.6846 1.27074e-05 Final line search alpha, max atom move = 1 1.27074e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 61.07 Neigh | 0.68281 | 0.68281 | 0.68281 | 0.0 | 28.42 Comm | 0.067401 | 0.067401 | 0.067401 | 0.0 | 2.81 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Other | | 0.1844 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 286 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38587 -3562.4582 -3562.4582 -12156.997 -717.40515 506.9818 -36260.568 -3562.4582 0 38600 -3562.7276 -3562.7276 -2049.5988 -620.08401 -789.14253 -4739.5699 -3562.7276 0 38700 -3562.7946 -3562.7946 1164.4044 2482.7958 -471.44026 1481.8577 -3562.7946 0 38800 -3562.7974 -3562.7974 -1.1690835 -25.800414 24.642421 -2.3492577 -3562.7974 0 38900 -3562.7975 -3562.7975 4.9700453 86.696213 -30.001715 -41.784362 -3562.7975 0 39000 -3562.7975 -3562.7975 1.874596 4.2101296 3.4555941 -2.0419359 -3562.7975 0 39100 -3562.7975 -3562.7975 -7.7628569 -12.663876 -7.5239432 -3.1007515 -3562.7975 0 39200 -3562.7975 -3562.7975 -0.8679225 -1.3988261 -0.86553611 -0.3394053 -3562.7975 0 39300 -3562.7975 -3562.7975 -0.041284923 -0.025981671 -0.05619564 -0.04167746 -3562.7975 0 39400 -3562.7975 -3562.7975 -1.3103794e-05 -4.6752557e-05 -1.4066783e-05 2.1507957e-05 -3562.7975 0 39469 -3562.7975 -3562.7975 2.9893504e-06 4.6669392e-06 5.1740861e-06 -8.7297397e-07 -3562.7975 0 Loop time of 3.33118 on 1 procs for 882 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 = -3562.45821037 -3562.79749248 -3562.79749248 Force two-norm initial, final = 39.9652 7.459e-09 Force max component initial, final = 38.4076 5.47734e-09 Final line search alpha, max atom move = 1 5.47734e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2018 | 2.2018 | 2.2018 | 0.0 | 66.10 Neigh | 0.66256 | 0.66256 | 0.66256 | 0.0 | 19.89 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 3.82 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.03 Other | | 0.3383 | | | 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: 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 = 311 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 : 39469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39469 -3565.4133 -3565.4133 -12737.588 -1805.6741 1155.8521 -37562.941 -3565.4133 0 39500 -3565.7571 -3565.7571 -2834.6815 50.633383 1383.8239 -9938.5017 -3565.7571 0 39600 -3565.7866 -3565.7866 -834.23898 -995.64312 -415.16488 -1091.9089 -3565.7866 0 39700 -3565.7869 -3565.7869 -1.6146417 35.514261 -39.644758 -0.7134286 -3565.7869 0 39800 -3565.7869 -3565.7869 -8.0093829 -20.907401 14.946659 -18.067406 -3565.7869 0 39900 -3565.7869 -3565.7869 -2.5585272 -2.3710756 -7.4822617 2.1777557 -3565.7869 0 40000 -3565.7869 -3565.7869 -0.16013342 -0.48575259 -0.2845056 0.28985792 -3565.7869 0 40100 -3565.7869 -3565.7869 0.23459739 0.58742027 0.45080424 -0.33443233 -3565.7869 0 40200 -3565.7869 -3565.7869 -0.072977042 -0.22993712 -0.028397493 0.039403485 -3565.7869 0 40300 -3565.7869 -3565.7869 -0.05608112 0.2549132 -0.29887632 -0.12428024 -3565.7869 0 40400 -3565.7869 -3565.7869 0.15494742 0.022007787 0.29579954 0.14703495 -3565.7869 0 40500 -3565.7869 -3565.7869 -0.013619449 -0.032219254 -0.01583952 0.0072004248 -3565.7869 0 40600 -3565.7869 -3565.7869 -3.9343908e-05 -0.00049394515 -0.00043749684 0.00081341027 -3565.7869 0 40700 -3565.7869 -3565.7869 -1.870356e-05 -3.7693979e-05 -3.7624493e-05 1.9207791e-05 -3565.7869 0 40773 -3565.7869 -3565.7869 -5.5542744e-07 -1.1348132e-06 -1.1383345e-06 6.0686545e-07 -3565.7869 0 Loop time of 4.68248 on 1 procs for 1304 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 = -3565.41325964 -3565.78693092 -3565.78693092 Force two-norm initial, final = 41.485 1.92537e-09 Force max component initial, final = 39.762 1.20426e-09 Final line search alpha, max atom move = 1 1.20426e-09 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5192 | 3.5192 | 3.5192 | 0.0 | 75.16 Neigh | 0.60179 | 0.60179 | 0.60179 | 0.0 | 12.85 Comm | 0.16804 | 0.16804 | 0.16804 | 0.0 | 3.59 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.03 Other | | 0.3915 | | | 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: 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 = 307 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 : 40773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40773 -3568.4557 -3568.4557 -12822.541 -3430.6611 2029.7333 -37066.695 -3568.4557 0 40800 -3568.7911 -3568.7911 1135.9733 1488.7728 1328.3018 590.8453 -3568.7911 0 40900 -3568.8291 -3568.8291 -169.55261 -525.01056 315.57947 -299.22673 -3568.8291 0 41000 -3568.8295 -3568.8295 -78.600733 -48.076173 -16.403073 -171.32295 -3568.8295 0 41100 -3568.8295 -3568.8295 -47.771538 -29.977246 -87.079496 -26.257873 -3568.8295 0 41200 -3568.8295 -3568.8295 -8.2736741 -13.13124 -2.4013174 -9.288465 -3568.8295 0 41300 -3568.8295 -3568.8295 -0.43433184 -0.44977705 -0.017864878 -0.8353536 -3568.8295 0 41400 -3568.8295 -3568.8295 0.37056681 0.60795828 0.21462346 0.28911868 -3568.8295 0 41500 -3568.8295 -3568.8295 -0.023735242 -0.051335892 -0.0065439456 -0.013325889 -3568.8295 0 41600 -3568.8295 -3568.8295 -0.00059626796 0.0012858277 -0.0016423549 -0.0014322767 -3568.8295 0 41700 -3568.8295 -3568.8295 -0.00050443533 -0.00038645065 -0.00064545608 -0.00048139926 -3568.8295 0 41800 -3568.8295 -3568.8295 -3.1991864e-05 -0.00017122702 -4.00518e-05 0.00011530323 -3568.8295 0 41900 -3568.8295 -3568.8295 -1.5540628e-07 -2.0409974e-07 -3.9718539e-08 -2.2240056e-07 -3568.8295 0 41983 -3568.8295 -3568.8295 1.6719696e-06 2.6391229e-06 5.2526545e-07 1.8515205e-06 -3568.8295 0 Loop time of 3.60951 on 1 procs for 1210 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 = -3568.45572458 -3568.8295153 -3568.8295153 Force two-norm initial, final = 41.1261 3.52645e-09 Force max component initial, final = 39.2117 2.78981e-09 Final line search alpha, max atom move = 1 2.78981e-09 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.436 | 2.436 | 2.436 | 0.0 | 67.49 Neigh | 0.70122 | 0.70122 | 0.70122 | 0.0 | 19.43 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 4.26 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.01 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.04 Other | | 0.3163 | | | 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: 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 = 280 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41983 -3571.3512 -3571.3512 -12128.822 -5388.0203 3097.8416 -34096.286 -3571.3512 0 42000 -3571.6161 -3571.6161 -3891.3074 -5545.679 -3439.0535 -2689.1895 -3571.6161 0 42100 -3571.6665 -3571.6665 -825.04373 -1286.4212 -1378.6749 189.96493 -3571.6665 0 42200 -3571.6674 -3571.6674 -81.131184 -18.013674 -115.16803 -110.21184 -3571.6674 0 42300 -3571.6675 -3571.6675 -9.8924847 -11.904046 -18.3424 0.56899265 -3571.6675 0 42400 -3571.6675 -3571.6675 1.2384469 6.9091042 -3.4191953 0.22543184 -3571.6675 0 42500 -3571.6675 -3571.6675 -2.4349241 -3.1990852 -0.047039873 -4.0586471 -3571.6675 0 42600 -3571.6675 -3571.6675 -0.1283263 0.45097936 -0.10041395 -0.73554432 -3571.6675 0 42700 -3571.6675 -3571.6675 -0.054016967 -0.041980877 -0.062082565 -0.057987457 -3571.6675 0 42800 -3571.6675 -3571.6675 -1.0448918e-05 1.2660175e-06 -1.4949475e-05 -1.7663297e-05 -3571.6675 0 42900 -3571.6675 -3571.6675 -3.7010711e-06 -2.3275162e-06 -6.136153e-06 -2.6395441e-06 -3571.6675 0 42906 -3571.6675 -3571.6675 -6.2556142e-07 -6.488587e-07 -5.7410378e-07 -6.5372179e-07 -3571.6675 0 Loop time of 2.92144 on 1 procs for 923 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 = -3571.35124711 -3571.6674772 -3571.6674772 Force two-norm initial, final = 38.2153 1.44853e-09 Force max component initial, final = 36.047 6.91209e-10 Final line search alpha, max atom move = 1 6.91209e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9506 | 1.9506 | 1.9506 | 0.0 | 66.77 Neigh | 0.58053 | 0.58053 | 0.58053 | 0.0 | 19.87 Comm | 0.090677 | 0.090677 | 0.090677 | 0.0 | 3.10 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.2982 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 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 : 42906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42906 -3573.7588 -3573.7588 -9981.9737 -7433.4702 4936.1977 -27448.648 -3573.7588 0 43000 -3573.9617 -3573.9617 -1923.1811 -2796.8815 -1950.7446 -1021.9173 -3573.9617 0 43100 -3573.9629 -3573.9629 -130.18058 -190.36064 103.94419 -304.12527 -3573.9629 0 43200 -3573.963 -3573.963 -98.577505 -67.286005 -75.90096 -152.54555 -3573.963 0 43300 -3573.963 -3573.963 -14.174117 16.187418 -35.294515 -23.415254 -3573.963 0 43400 -3573.963 -3573.963 -0.66667099 -3.8469562 2.631261 -0.78431781 -3573.963 0 43500 -3573.963 -3573.963 0.20519912 0.15554963 0.15688319 0.30316454 -3573.963 0 43539 -3573.963 -3573.963 -0.6806121 -0.74018814 -0.7786925 -0.52295567 -3573.963 0 Loop time of 2.53368 on 1 procs for 633 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 = -3573.75879152 -3573.96297588 -3573.96297588 Force two-norm initial, final = 31.761 0.00129036 Force max component initial, final = 29.0031 0.000822312 Final line search alpha, max atom move = 1 0.000822312 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6283 | 1.6283 | 1.6283 | 0.0 | 64.26 Neigh | 0.57434 | 0.57434 | 0.57434 | 0.0 | 22.67 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 4.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0098493 | 0.0098493 | 0.0098493 | 0.0 | 0.39 Other | | 0.21 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 276 Dangerous builds = 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 : 43539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43539 -3575.325 -3575.325 -6501.0196 -9251.9072 7055.2075 -17306.359 -3575.325 0 43600 -3575.4037 -3575.4037 1092.3912 1879.6236 -769.4204 2166.9705 -3575.4037 0 43700 -3575.4063 -3575.4063 -14.152261 353.82197 29.491886 -425.77064 -3575.4063 0 43800 -3575.4066 -3575.4066 45.279724 34.610591 -6.5870817 107.81566 -3575.4066 0 43900 -3575.4066 -3575.4066 1.7598972 2.3313345 2.5930762 0.35528071 -3575.4066 0 44000 -3575.4066 -3575.4066 -4.6184837 -2.5453139 -6.1522397 -5.1578976 -3575.4066 0 44100 -3575.4066 -3575.4066 -2.1708318 -3.9432108 0.095171645 -2.6644562 -3575.4066 0 44200 -3575.4066 -3575.4066 -0.047440736 -0.13276434 -0.15802712 0.14846925 -3575.4066 0 44300 -3575.4066 -3575.4066 -6.6912295e-06 -1.1648945e-06 -5.0208905e-06 -1.3887903e-05 -3575.4066 0 44325 -3575.4066 -3575.4066 6.7698602e-06 -3.2451548e-05 7.3784503e-06 4.5382678e-05 -3575.4066 0 Loop time of 2.98392 on 1 procs for 786 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 = -3575.32497259 -3575.40655707 -3575.40655707 Force two-norm initial, final = 22.7486 6.95981e-08 Force max component initial, final = 18.2787 4.79362e-08 Final line search alpha, max atom move = 1 4.79362e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1073 | 2.1073 | 2.1073 | 0.0 | 70.62 Neigh | 0.53067 | 0.53067 | 0.53067 | 0.0 | 17.78 Comm | 0.093494 | 0.093494 | 0.093494 | 0.0 | 3.13 Output | 0.0085783 | 0.0085783 | 0.0085783 | 0.0 | 0.29 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.04 Other | | 0.2428 | | | 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: 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 = 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 : 44325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44325 -3575.8538 -3575.8538 -2072.7318 -9602.0062 8942.9326 -5559.1219 -3575.8538 0 44400 -3575.8643 -3575.8643 82.271609 153.49555 20.133101 73.186178 -3575.8643 0 44500 -3575.8645 -3575.8645 -11.200402 3.2804194 -6.3913862 -30.490239 -3575.8645 0 44600 -3575.8645 -3575.8645 -0.40951209 -4.8680241 0.26759092 3.3718969 -3575.8645 0 44700 -3575.8645 -3575.8645 0.058168006 1.8860957 1.4962224 -3.2078141 -3575.8645 0 44800 -3575.8645 -3575.8645 -0.3385049 -0.018798399 0.16022045 -1.1569367 -3575.8645 0 44900 -3575.8645 -3575.8645 -0.066769596 -0.022806511 -0.09190664 -0.085595635 -3575.8645 0 45000 -3575.8645 -3575.8645 -0.0035072431 -0.0059051818 -0.013410877 0.0087943294 -3575.8645 0 45100 -3575.8645 -3575.8645 -1.1924676e-06 1.9081892e-05 -2.6708621e-05 4.0493258e-06 -3575.8645 0 45200 -3575.8645 -3575.8645 -6.9306578e-08 1.1293747e-10 -5.1637432e-08 -1.5639524e-07 -3575.8645 0 45241 -3575.8645 -3575.8645 7.6747282e-09 1.9415134e-07 2.6934142e-08 -1.980613e-07 -3575.8645 0 Loop time of 3.04779 on 1 procs for 916 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 = -3575.85383236 -3575.86445785 -3575.86445785 Force two-norm initial, final = 15.1605 3.0066e-10 Force max component initial, final = 10.1389 2.09142e-10 Final line search alpha, max atom move = 1 2.09142e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2112 | 2.2112 | 2.2112 | 0.0 | 72.55 Neigh | 0.39295 | 0.39295 | 0.39295 | 0.0 | 12.89 Comm | 0.098426 | 0.098426 | 0.098426 | 0.0 | 3.23 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.04 Other | | 0.3438 | | | 11.28 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 = 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 : 45241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45241 -3575.7177 -3575.7177 680.88049 127.79292 103.56443 1811.2841 -3575.7177 0 45300 -3575.7185 -3575.7185 -106.99199 -69.128049 -163.41021 -88.437722 -3575.7185 0 45400 -3575.7186 -3575.7186 3.2387738 7.7742699 -1.4132218 3.3552734 -3575.7186 0 45500 -3575.7186 -3575.7186 -0.060010384 -0.60809128 -2.4716673 2.8997275 -3575.7186 0 45600 -3575.7186 -3575.7186 0.4212673 0.60054363 0.60630188 0.056956392 -3575.7186 0 45700 -3575.7186 -3575.7186 -0.011450343 -0.011423022 -0.0059638326 -0.016964174 -3575.7186 0 45800 -3575.7186 -3575.7186 -0.00026617515 0.00056226317 -0.00098613905 -0.00037464959 -3575.7186 0 45900 -3575.7186 -3575.7186 -2.5151118e-06 -2.9404049e-06 -2.6738259e-06 -1.9311047e-06 -3575.7186 0 46000 -3575.7186 -3575.7186 -9.5790876e-07 -5.6212167e-07 -2.0641564e-06 -2.4744823e-07 -3575.7186 0 46068 -3575.7186 -3575.7186 7.7206064e-07 1.0232294e-06 -1.1483342e-08 1.3044359e-06 -3575.7186 0 Loop time of 1.70617 on 1 procs for 827 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 = -3575.71774276 -3575.71857456 -3575.71857456 Force two-norm initial, final = 2.013 1.76648e-09 Force max component initial, final = 1.91241 1.37725e-09 Final line search alpha, max atom move = 1 1.37725e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 77.92 Neigh | 0.1052 | 0.1052 | 0.1052 | 0.0 | 6.17 Comm | 0.078708 | 0.078708 | 0.078708 | 0.0 | 4.61 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.1914 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 46068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46068 -3575.2763 -3575.2763 2052.9049 -9220.4958 9908.2097 5471.0009 -3575.2763 0 46100 -3575.2857 -3575.2857 -671.65187 -1598.5254 41.566049 -457.99628 -3575.2857 0 46200 -3575.2863 -3575.2863 -7.7212421 -8.038351 -3.7386145 -11.386761 -3575.2863 0 46300 -3575.2863 -3575.2863 6.2678492 -0.47136959 3.594319 15.680598 -3575.2863 0 46400 -3575.2863 -3575.2863 -6.7867041 -7.7425955 -10.18309 -2.4344268 -3575.2863 0 46500 -3575.2863 -3575.2863 -0.074660736 -0.17734626 -0.16753009 0.12089415 -3575.2863 0 46600 -3575.2863 -3575.2863 -0.084685207 -0.13392973 -0.0018071008 -0.11831879 -3575.2863 0 46700 -3575.2863 -3575.2863 -0.061090412 -0.091156294 -0.014643512 -0.07747143 -3575.2863 0 46800 -3575.2863 -3575.2863 0.016583014 0.009447726 0.044970012 -0.0046686955 -3575.2863 0 46900 -3575.2863 -3575.2863 1.3681943e-06 -1.7967961e-05 1.8672109e-05 3.4004347e-06 -3575.2863 0 47000 -3575.2863 -3575.2863 4.5723319e-07 1.0898183e-06 -2.6781728e-07 5.4969858e-07 -3575.2863 0 47062 -3575.2863 -3575.2863 -3.5289876e-07 -5.7087706e-07 -5.9630157e-07 1.0848235e-07 -3575.2863 0 Loop time of 2.49484 on 1 procs for 994 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 = -3575.27630044 -3575.2863424 -3575.2863424 Force two-norm initial, final = 15.5215 9.18074e-10 Force max component initial, final = 10.4617 6.29498e-10 Final line search alpha, max atom move = 1 6.29498e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8719 | 1.8719 | 1.8719 | 0.0 | 75.03 Neigh | 0.28643 | 0.28643 | 0.28643 | 0.0 | 11.48 Comm | 0.082501 | 0.082501 | 0.082501 | 0.0 | 3.31 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.05 Other | | 0.2525 | | | 10.12 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: 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 = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47062 -3574.2689 -3574.2689 4779.2167 -8185.1338 9947.0061 12575.778 -3574.2689 0 47100 -3574.3064 -3574.3064 -65.39654 -514.65629 -64.37515 382.84182 -3574.3064 0 47200 -3574.3087 -3574.3087 102.7526 22.898457 26.55519 258.80417 -3574.3087 0 47300 -3574.3088 -3574.3088 3.0910602 22.076399 -41.225878 28.42266 -3574.3088 0 47400 -3574.3088 -3574.3088 -8.7974296 -12.972811 -10.576255 -2.8432224 -3574.3088 0 47500 -3574.3088 -3574.3088 1.7308924 3.7556932 1.2817188 0.15526522 -3574.3088 0 47600 -3574.3088 -3574.3088 2.1242351 -1.5843581 5.655186 2.3018775 -3574.3088 0 47700 -3574.3088 -3574.3088 -0.14372954 -0.099373109 -0.1923467 -0.13946882 -3574.3088 0 47800 -3574.3088 -3574.3088 -0.00018411477 -0.00044268677 0.0053472596 -0.0054569172 -3574.3088 0 47900 -3574.3088 -3574.3088 2.8214001e-06 6.0359155e-06 -1.9657443e-06 4.3940292e-06 -3574.3088 0 47985 -3574.3088 -3574.3088 -2.0649331e-07 -1.9870164e-07 -1.0430036e-07 -3.1647791e-07 -3574.3088 0 Loop time of 2.50532 on 1 procs for 923 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 = -3574.26885597 -3574.30877647 -3574.30877647 Force two-norm initial, final = 19.4634 4.47343e-10 Force max component initial, final = 13.2792 3.34164e-10 Final line search alpha, max atom move = 1 3.34164e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7138 | 1.7138 | 1.7138 | 0.0 | 68.41 Neigh | 0.48005 | 0.48005 | 0.48005 | 0.0 | 19.16 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 4.13 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.05 Other | | 0.2066 | | | 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: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 249 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 : 47985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47985 -3573.0409 -3573.0409 6309.741 -6505.9008 9263.3409 16171.783 -3573.0409 0 48000 -3573.0916 -3573.0916 2580.3797 -2367.0834 -196.42697 10304.65 -3573.0916 0 48100 -3573.1015 -3573.1015 4.2379849 -45.909424 -325.99964 384.62302 -3573.1015 0 48200 -3573.1018 -3573.1018 -4.6469937 -6.1221061 -4.8981279 -2.9207471 -3573.1018 0 48300 -3573.1018 -3573.1018 -7.693786 -6.9956046 -16.396677 0.31092321 -3573.1018 0 48368 -3573.1018 -3573.1018 -0.19066611 0.18214014 -0.45221479 -0.3019237 -3573.1018 0 Loop time of 1.8381 on 1 procs for 383 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 = -3573.04092655 -3573.10179574 -3573.10179574 Force two-norm initial, final = 21.4966 0.00132697 Force max component initial, final = 17.0793 0.000477637 Final line search alpha, max atom move = 1 0.000477637 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2604 | 1.2604 | 1.2604 | 0.0 | 68.57 Neigh | 0.41749 | 0.41749 | 0.41749 | 0.0 | 22.71 Comm | 0.059971 | 0.059971 | 0.059971 | 0.0 | 3.26 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.03 Other | | 0.09965 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 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 : 48368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48368 -3571.8415 -3571.8415 6391.4114 -5319.5796 7965.997 16527.817 -3571.8415 0 48400 -3571.8974 -3571.8974 -1726.9725 -584.00254 -1197.6483 -3399.2666 -3571.8974 0 48500 -3571.9022 -3571.9022 -49.640473 -11.479486 -69.963175 -67.478757 -3571.9022 0 48600 -3571.9023 -3571.9023 37.776067 69.810118 60.768311 -17.250228 -3571.9023 0 48700 -3571.9023 -3571.9023 -19.137426 -25.367123 8.7879215 -40.833075 -3571.9023 0 48800 -3571.9023 -3571.9023 -13.833799 3.7599367 -26.017257 -19.244077 -3571.9023 0 48900 -3571.9023 -3571.9023 -0.35541201 0.39335431 -3.8544618 2.3948715 -3571.9023 0 49000 -3571.9023 -3571.9023 -0.40034194 -0.37856322 -0.53922569 -0.28323692 -3571.9023 0 49100 -3571.9023 -3571.9023 -8.3823752e-05 -0.0001310539 -5.5371967e-05 -6.5045388e-05 -3571.9023 0 49200 -3571.9023 -3571.9023 -1.1115295e-07 -3.0980505e-08 -4.726119e-07 1.7013356e-07 -3571.9023 0 49297 -3571.9023 -3571.9023 -7.1180976e-08 -1.1603027e-07 1.0960765e-07 -2.0712031e-07 -3571.9023 0 Loop time of 2.45804 on 1 procs for 929 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 = -3571.84154658 -3571.90230763 -3571.90230763 Force two-norm initial, final = 20.8494 2.92993e-10 Force max component initial, final = 17.4593 2.18784e-10 Final line search alpha, max atom move = 1 2.18784e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6804 | 1.6804 | 1.6804 | 0.0 | 68.36 Neigh | 0.45638 | 0.45638 | 0.45638 | 0.0 | 18.57 Comm | 0.085388 | 0.085388 | 0.085388 | 0.0 | 3.47 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.05 Other | | 0.2345 | | | 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: 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 = 274 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 : 49297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49297 -3570.8121 -3570.8121 5244.9574 -4194.5202 6056.0616 13873.331 -3570.8121 0 49300 -3570.8175 -3570.8175 4671.2931 2258.2512 1180.9077 10574.72 -3570.8175 0 49400 -3570.8568 -3570.8568 212.52172 114.78582 698.4448 -175.66545 -3570.8568 0 49500 -3570.8571 -3570.8571 25.300599 -10.904944 73.657909 13.148831 -3570.8571 0 49600 -3570.8571 -3570.8571 0.61966545 1.4036835 2.7060962 -2.2507833 -3570.8571 0 49700 -3570.8571 -3570.8571 0.77142882 1.1012552 0.73687329 0.47615801 -3570.8571 0 49800 -3570.8571 -3570.8571 -1.6026558 -0.97267025 -1.8541775 -1.9811196 -3570.8571 0 49900 -3570.8571 -3570.8571 0.026928033 -0.016109653 0.019240854 0.077652898 -3570.8571 0 50000 -3570.8571 -3570.8571 0.002160882 0.02901508 0.031439941 -0.053972375 -3570.8571 0 50100 -3570.8571 -3570.8571 -4.5291657e-07 2.6293338e-06 8.2826862e-07 -4.8163522e-06 -3570.8571 0 50200 -3570.8571 -3570.8571 3.6269002e-07 -1.0968115e-07 4.4523316e-07 7.5251805e-07 -3570.8571 0 50207 -3570.8571 -3570.8571 -6.5870537e-08 -4.9113689e-08 -5.6774792e-07 4.1925e-07 -3570.8571 0 Loop time of 2.35809 on 1 procs for 910 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 = -3570.8121043 -3570.85708806 -3570.85708806 Force two-norm initial, final = 17.2049 8.05602e-10 Force max component initial, final = 14.6587 5.99974e-10 Final line search alpha, max atom move = 1 5.99974e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6841 | 1.6841 | 1.6841 | 0.0 | 71.42 Neigh | 0.35088 | 0.35088 | 0.35088 | 0.0 | 14.88 Comm | 0.088359 | 0.088359 | 0.088359 | 0.0 | 3.75 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.05 Other | | 0.2333 | | | 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: 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 = 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 : 50207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50207 -3570.0265 -3570.0265 4163.3871 -2893.8619 4577.8711 10806.152 -3570.0265 0 50300 -3570.0529 -3570.0529 234.66396 450.81351 71.575019 181.60334 -3570.0529 0 50400 -3570.0534 -3570.0534 7.4860043 -18.767223 17.436189 23.789046 -3570.0534 0 50500 -3570.0534 -3570.0534 2.3108963 -16.723068 8.0968179 15.558939 -3570.0534 0 50600 -3570.0534 -3570.0534 -4.5233887 -0.26000957 -6.4526675 -6.8574891 -3570.0534 0 50700 -3570.0534 -3570.0534 -0.19589943 0.47912444 -0.8334572 -0.23336554 -3570.0534 0 50800 -3570.0534 -3570.0534 -0.17471137 0.57541904 0.24794009 -1.3474932 -3570.0534 0 50900 -3570.0534 -3570.0534 0.089538621 0.020938387 0.26667421 -0.018996732 -3570.0534 0 51000 -3570.0534 -3570.0534 -0.00028636559 0.0038595909 -0.0040990455 -0.00061964223 -3570.0534 0 51100 -3570.0534 -3570.0534 -7.1209096e-06 -2.743562e-06 -5.4620205e-06 -1.3157146e-05 -3570.0534 0 51200 -3570.0534 -3570.0534 -1.2962119e-06 -1.0210898e-06 -2.7535409e-06 -1.1400499e-07 -3570.0534 0 51235 -3570.0534 -3570.0534 -4.8590335e-09 1.1496308e-07 2.4190087e-08 -1.5373027e-07 -3570.0534 0 Loop time of 3.00805 on 1 procs for 1028 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 = -3570.02651572 -3570.05341088 -3570.05341088 Force two-norm initial, final = 13.2372 4.46387e-10 Force max component initial, final = 11.4201 1.62461e-10 Final line search alpha, max atom move = 1 1.62461e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0864 | 2.0864 | 2.0864 | 0.0 | 69.36 Neigh | 0.53184 | 0.53184 | 0.53184 | 0.0 | 17.68 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 4.22 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.05 Other | | 0.2614 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 51235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51235 -3569.5302 -3569.5302 2617.7246 -1693.131 2690.4193 6855.8854 -3569.5302 0 51300 -3569.5408 -3569.5408 -186.02364 -436.28183 -209.1015 87.312409 -3569.5408 0 51400 -3569.5412 -3569.5412 6.2404446 27.690859 6.1454249 -15.11495 -3569.5412 0 51500 -3569.5412 -3569.5412 1.9318381 4.5093464 -0.81011098 2.0962788 -3569.5412 0 51600 -3569.5412 -3569.5412 -4.5228917 -4.6032319 -5.2110488 -3.7543945 -3569.5412 0 51700 -3569.5412 -3569.5412 -0.49000934 0.21233766 -0.56297056 -1.1193951 -3569.5412 0 51800 -3569.5412 -3569.5412 0.57161109 1.0014371 0.54451001 0.16888619 -3569.5412 0 51900 -3569.5412 -3569.5412 -0.04255278 -0.085044696 -0.03979961 -0.0028140348 -3569.5412 0 52000 -3569.5412 -3569.5412 -0.0008373492 0.071483557 -0.061711742 -0.012283862 -3569.5412 0 52100 -3569.5412 -3569.5412 -5.4061389e-06 -0.0004471165 0.00035411381 7.6784271e-05 -3569.5412 0 52200 -3569.5412 -3569.5412 4.1477553e-08 4.5638655e-08 2.8755298e-07 -2.0875898e-07 -3569.5412 0 52285 -3569.5412 -3569.5412 -1.6841126e-08 1.2783617e-08 -8.0077832e-08 1.6770836e-08 -3569.5412 0 Loop time of 3.08754 on 1 procs for 1050 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 = -3569.530199 -3569.54120195 -3569.54120195 Force two-norm initial, final = 8.2864 1.32106e-10 Force max component initial, final = 7.24658 8.46485e-11 Final line search alpha, max atom move = 1 8.46485e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2838 | 2.2838 | 2.2838 | 0.0 | 73.97 Neigh | 0.36649 | 0.36649 | 0.36649 | 0.0 | 11.87 Comm | 0.15741 | 0.15741 | 0.15741 | 0.0 | 5.10 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.04 Other | | 0.2783 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 152 Dangerous builds = 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 : 52285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52285 -3569.3392 -3569.3392 952.11599 -784.44754 1004.4593 2636.3362 -3569.3392 0 52300 -3569.3406 -3569.3406 -463.32477 -722.84569 -117.90057 -549.22806 -3569.3406 0 52400 -3569.3409 -3569.3409 -5.7233805 -1.7859859 -3.9594257 -11.42473 -3569.3409 0 52500 -3569.3409 -3569.3409 -1.2021322 -0.72170632 0.20503765 -3.089728 -3569.3409 0 52600 -3569.3409 -3569.3409 -0.67998465 0.39064692 -1.8837012 -0.54689967 -3569.3409 0 52700 -3569.3409 -3569.3409 0.0020524607 -0.010000744 -0.020443816 0.036601942 -3569.3409 0 52800 -3569.3409 -3569.3409 0.0013678424 0.0025693376 0.0022874819 -0.00075329234 -3569.3409 0 52900 -3569.3409 -3569.3409 0.00054152658 0.00068926326 0.00054143367 0.00039388281 -3569.3409 0 53000 -3569.3409 -3569.3409 1.3123022e-05 -4.015062e-05 7.4391952e-05 5.1277359e-06 -3569.3409 0 53084 -3569.3409 -3569.3409 -2.0069104e-07 -3.8391723e-07 1.8598108e-07 -4.0413697e-07 -3569.3409 0 Loop time of 1.64383 on 1 procs for 799 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 = -3569.3392392 -3569.3409373 -3569.3409373 Force two-norm initial, final = 3.21411 6.23559e-10 Force max component initial, final = 2.78686 4.27208e-10 Final line search alpha, max atom move = 1 4.27208e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 70.12 Neigh | 0.29471 | 0.29471 | 0.29471 | 0.0 | 17.93 Comm | 0.051251 | 0.051251 | 0.051251 | 0.0 | 3.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.05 Other | | 0.1442 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 53084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53084 -3569.4596 -3569.4596 -611.69636 269.72605 -587.24045 -1517.5747 -3569.4596 0 53100 -3569.46 -3569.46 -54.813749 -65.048645 -35.011047 -64.381556 -3569.46 0 53200 -3569.4601 -3569.4601 -2.9720929 23.146189 -4.0868994 -27.975569 -3569.4601 0 53300 -3569.4601 -3569.4601 0.25558777 0.16812594 0.26725714 0.33138022 -3569.4601 0 53400 -3569.4601 -3569.4601 -0.1853578 -0.18314655 -0.18619642 -0.18673042 -3569.4601 0 53500 -3569.4601 -3569.4601 -0.017013534 0.033019571 -0.0075937378 -0.076466434 -3569.4601 0 53600 -3569.4601 -3569.4601 -0.072817006 -0.060761244 -0.067240942 -0.090448833 -3569.4601 0 53700 -3569.4601 -3569.4601 -0.014092378 -0.0045303057 -0.013417708 -0.02432912 -3569.4601 0 53800 -3569.4601 -3569.4601 -0.00080489124 0.00053292045 -0.00054024246 -0.0024073517 -3569.4601 0 53900 -3569.4601 -3569.4601 3.6541774e-07 2.3891785e-07 5.1119124e-06 -4.254577e-06 -3569.4601 0 53917 -3569.4601 -3569.4601 7.4596939e-07 6.5510312e-07 5.8395876e-07 9.9884629e-07 -3569.4601 0 Loop time of 1.8017 on 1 procs for 833 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 = -3569.45955413 -3569.46008411 -3569.46008411 Force two-norm initial, final = 1.80606 1.86965e-09 Force max component initial, final = 1.60428 1.05592e-09 Final line search alpha, max atom move = 1 1.05592e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 77.26 Neigh | 0.19436 | 0.19436 | 0.19436 | 0.0 | 10.79 Comm | 0.051611 | 0.051611 | 0.051611 | 0.0 | 2.86 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.017636 | 0.017636 | 0.017636 | 0.0 | 0.98 Other | | 0.1459 | | | 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: 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 = 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 : 53917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53917 -3569.8862 -3569.8862 -2142.265 1316.6844 -2149.5135 -5593.9659 -3569.8862 0 54000 -3569.8934 -3569.8934 -42.029001 -69.094117 -73.500027 16.507141 -3569.8934 0 54100 -3569.8936 -3569.8936 15.899178 20.003378 21.578865 6.1152907 -3569.8936 0 54200 -3569.8936 -3569.8936 0.57450107 7.3193361 -0.1645691 -5.4312638 -3569.8936 0 54300 -3569.8936 -3569.8936 0.7208199 1.3458918 1.1902316 -0.37366368 -3569.8936 0 54400 -3569.8936 -3569.8936 -0.11609575 0.027809903 -0.34118976 -0.034907394 -3569.8936 0 54500 -3569.8936 -3569.8936 -0.05586212 -0.44352781 -0.053400094 0.32934155 -3569.8936 0 54508 -3569.8936 -3569.8936 -0.10903402 -0.20428734 -0.14860076 0.025786041 -3569.8936 0 Loop time of 1.14853 on 1 procs for 591 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 = -3569.88617138 -3569.89359885 -3569.89359885 Force two-norm initial, final = 6.72012 0.000297645 Force max component initial, final = 5.91344 0.00021593 Final line search alpha, max atom move = 1 0.00021593 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8255 | 0.8255 | 0.8255 | 0.0 | 71.87 Neigh | 0.1742 | 0.1742 | 0.1742 | 0.0 | 15.17 Comm | 0.057106 | 0.057106 | 0.057106 | 0.0 | 4.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.06 Other | | 0.09089 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 165 Dangerous builds = 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 : 54508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54508 -3570.6066 -3570.6066 -3415.6568 2638.6276 -3673.1797 -9212.4184 -3570.6066 0 54600 -3570.6274 -3570.6274 261.13006 171.48947 605.33315 6.5675614 -3570.6274 0 54700 -3570.6275 -3570.6275 -13.687453 -9.4860519 -27.801563 -3.7747446 -3570.6275 0 54800 -3570.6275 -3570.6275 -8.1786289 -29.669825 -0.85823722 5.9921756 -3570.6275 0 54900 -3570.6275 -3570.6275 0.97669585 0.99790648 -0.05762994 1.989811 -3570.6275 0 55000 -3570.6275 -3570.6275 -0.081314564 -0.10586828 -0.029867441 -0.10820797 -3570.6275 0 55100 -3570.6275 -3570.6275 -0.1385307 -0.061370689 -0.22533625 -0.12888515 -3570.6275 0 55200 -3570.6275 -3570.6275 -0.057416268 -0.085058008 -0.018853382 -0.068337414 -3570.6275 0 55300 -3570.6275 -3570.6275 -0.0049699569 0.001138181 -0.011750032 -0.0042980197 -3570.6275 0 55302 -3570.6275 -3570.6275 -0.0021435511 -0.001576008 -0.001135306 -0.0037193392 -3570.6275 0 Loop time of 2.9853 on 1 procs for 794 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 = -3570.60659498 -3570.62746696 -3570.62746696 Force two-norm initial, final = 11.2381 5.70574e-06 Force max component initial, final = 9.73769 3.93151e-06 Final line search alpha, max atom move = 1 3.93151e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0948 | 2.0948 | 2.0948 | 0.0 | 70.17 Neigh | 0.53338 | 0.53338 | 0.53338 | 0.0 | 17.87 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 3.80 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.03 Other | | 0.2426 | | | 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: 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 = 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 : 55302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55302 -3571.5837 -3571.5837 -4600.4489 3527.3786 -5126.1264 -12202.599 -3571.5837 0 55400 -3571.6211 -3571.6211 -54.863738 -33.929476 74.27445 -204.93619 -3571.6211 0 55500 -3571.6215 -3571.6215 2.4756174 4.8575559 5.3926838 -2.8233875 -3571.6215 0 55600 -3571.6215 -3571.6215 -3.7528336 3.9699762 -12.719961 -2.5085154 -3571.6215 0 55700 -3571.6215 -3571.6215 -1.5995403 -1.8911832 -1.4460093 -1.4614283 -3571.6215 0 55800 -3571.6215 -3571.6215 -0.052970345 0.95104933 -0.57490804 -0.53505233 -3571.6215 0 55900 -3571.6215 -3571.6215 0.76460595 0.42108517 0.83106384 1.0416688 -3571.6215 0 56000 -3571.6215 -3571.6215 0.50292337 0.17248125 1.3427848 -0.0064959042 -3571.6215 0 56100 -3571.6215 -3571.6215 0.032592183 -0.056469609 0.071817202 0.082428957 -3571.6215 0 56200 -3571.6215 -3571.6215 -0.0050204906 -0.014054061 0.018143865 -0.019151276 -3571.6215 0 56300 -3571.6215 -3571.6215 -0.0020323185 -0.0042395691 0.00081040154 -0.002667788 -3571.6215 0 56400 -3571.6215 -3571.6215 -4.3983761e-06 -1.4635975e-05 4.6066478e-06 -3.165801e-06 -3571.6215 0 56442 -3571.6215 -3571.6215 4.5549715e-07 5.1606525e-07 8.4114848e-07 9.2777213e-09 -3571.6215 0 Loop time of 2.83239 on 1 procs for 1140 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 = -3571.58368834 -3571.62154319 -3571.62154319 Force two-norm initial, final = 15.0032 1.74678e-09 Force max component initial, final = 12.8966 8.88859e-10 Final line search alpha, max atom move = 1 8.88859e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1651 | 2.1651 | 2.1651 | 0.0 | 76.44 Neigh | 0.31041 | 0.31041 | 0.31041 | 0.0 | 10.96 Comm | 0.098156 | 0.098156 | 0.098156 | 0.0 | 3.47 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.05 Other | | 0.2572 | | | 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: 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 = 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 : 56442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56442 -3572.7471 -3572.7471 -5385.7464 4681.9535 -6562.6925 -14276.5 -3572.7471 0 56500 -3572.7984 -3572.7984 195.67979 25.343122 271.84157 289.85469 -3572.7984 0 56600 -3572.8 -3572.8 -53.374001 165.39361 -90.892469 -234.62314 -3572.8 0 56700 -3572.8 -3572.8 -6.6779495 1.9022782 -9.014542 -12.921585 -3572.8 0 56800 -3572.8 -3572.8 -4.7830882 8.8054871 -22.74363 -0.41112155 -3572.8 0 56900 -3572.8 -3572.8 0.92877499 1.4243643 0.83662351 0.52533715 -3572.8 0 57000 -3572.8 -3572.8 -0.040948041 0.027424881 -0.071305889 -0.078963115 -3572.8 0 57100 -3572.8 -3572.8 0.0051777705 0.0062122571 0.005393434 0.0039276205 -3572.8 0 57200 -3572.8 -3572.8 -4.5855603e-06 -4.7582796e-05 -8.0742935e-05 0.00011456905 -3572.8 0 57250 -3572.8 -3572.8 -1.8210714e-06 -2.9589551e-06 -1.6824389e-06 -8.2182021e-07 -3572.8 0 Loop time of 2.69254 on 1 procs for 808 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 = -3572.74707385 -3572.80003338 -3572.80003338 Force two-norm initial, final = 17.935 4.46329e-09 Force max component initial, final = 15.0856 3.12558e-09 Final line search alpha, max atom move = 1 3.12558e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7942 | 1.7942 | 1.7942 | 0.0 | 66.64 Neigh | 0.60917 | 0.60917 | 0.60917 | 0.0 | 22.62 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 4.44 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.04 Other | | 0.1683 | | | 6.25 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 = 252 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57250 -3573.9762 -3573.9762 -5799.1799 5809.6357 -7888.5848 -15318.591 -3573.9762 0 57300 -3574.0328 -3574.0328 -1446.5686 -230.06866 -1240.1189 -2869.5182 -3574.0328 0 57400 -3574.0353 -3574.0353 -64.108566 -51.149605 -217.95717 76.781075 -3574.0353 0 57500 -3574.0353 -3574.0353 -20.931945 -50.968543 32.537237 -44.364528 -3574.0353 0 57600 -3574.0353 -3574.0353 4.5933118 -0.70512557 7.8706687 6.6143923 -3574.0353 0 57700 -3574.0353 -3574.0353 -6.1091942 -4.8640387 -10.024103 -3.4394413 -3574.0353 0 57800 -3574.0353 -3574.0353 0.33998299 0.19620058 0.28174353 0.54200487 -3574.0353 0 57897 -3574.0353 -3574.0353 0.072469432 0.02895873 0.083303131 0.10514643 -3574.0353 0 Loop time of 1.63693 on 1 procs for 647 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 = -3573.97621657 -3574.03530758 -3574.03530758 Force two-norm initial, final = 19.8122 0.000148817 Force max component initial, final = 16.1832 0.000111088 Final line search alpha, max atom move = 1 0.000111088 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 67.55 Neigh | 0.3691 | 0.3691 | 0.3691 | 0.0 | 22.55 Comm | 0.054308 | 0.054308 | 0.054308 | 0.0 | 3.32 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.05 Other | | 0.1068 | | | 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: 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 = 298 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 : 57897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57897 -3575.0695 -3575.0695 -4915.8775 7125.8394 -8966.9536 -12906.518 -3575.0695 0 57900 -3575.0754 -3575.0754 1281.0604 -5841.6963 6989.9065 2694.9709 -3575.0754 0 58000 -3575.1143 -3575.1143 -524.22718 -13.158216 -959.27199 -600.25135 -3575.1143 0 58100 -3575.1149 -3575.1149 -5.013954 1.9619843 -13.224968 -3.7788785 -3575.1149 0 58200 -3575.1149 -3575.1149 10.960962 -4.6895996 20.642712 16.929774 -3575.1149 0 58300 -3575.1149 -3575.1149 1.259932 0.057946695 1.7985267 1.9233228 -3575.1149 0 58400 -3575.1149 -3575.1149 0.36561796 0.11098375 1.66506 -0.67918991 -3575.1149 0 58500 -3575.1149 -3575.1149 0.29816763 -0.61866708 1.0766517 0.43651831 -3575.1149 0 58600 -3575.1149 -3575.1149 0.010430374 0.020465003 0.011452315 -0.00062619544 -3575.1149 0 58700 -3575.1149 -3575.1149 -0.00012423298 -5.6111008e-06 -0.00020826222 -0.00015882561 -3575.1149 0 58800 -3575.1149 -3575.1149 -6.3497412e-05 -8.4056433e-05 -3.7350363e-05 -6.9085438e-05 -3575.1149 0 58900 -3575.1149 -3575.1149 -6.014376e-07 -4.9887549e-06 -5.9319188e-06 9.1163609e-06 -3575.1149 0 58965 -3575.1149 -3575.1149 2.0749519e-07 -5.2475287e-06 2.8135702e-06 3.0564441e-06 -3575.1149 0 Loop time of 2.47904 on 1 procs for 1068 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 = -3575.06954781 -3575.11487484 -3575.11487484 Force two-norm initial, final = 18.7148 7.1194e-09 Force max component initial, final = 13.6319 5.54011e-09 Final line search alpha, max atom move = 1 5.54011e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8238 | 1.8238 | 1.8238 | 0.0 | 73.57 Neigh | 0.33507 | 0.33507 | 0.33507 | 0.0 | 13.52 Comm | 0.098595 | 0.098595 | 0.098595 | 0.0 | 3.98 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.06 Other | | 0.2199 | | | 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: 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 = 235 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58965 -3575.7276 -3575.7276 -2852.8581 8561.2388 -9518.4573 -7601.3558 -3575.7276 0 59000 -3575.7438 -3575.7438 -1408.6668 -617.85413 -2159.9334 -1448.213 -3575.7438 0 59100 -3575.745 -3575.745 -18.519758 57.950509 8.0085424 -121.51833 -3575.745 0 59200 -3575.745 -3575.745 -3.1696954 -8.0750638 2.1105078 -3.5445301 -3575.745 0 59300 -3575.745 -3575.745 3.0233871 7.5121087 0.9621541 0.59589866 -3575.745 0 59400 -3575.745 -3575.745 -0.061783709 -0.19309488 -0.59959185 0.6073356 -3575.745 0 59500 -3575.745 -3575.745 0.14441827 0.13087792 0.023359503 0.27901738 -3575.745 0 59600 -3575.745 -3575.745 -0.035144668 -0.065888449 -0.0049272624 -0.034618293 -3575.745 0 59700 -3575.745 -3575.745 -0.00014890035 -0.00018345849 -0.00017510184 -8.8140731e-05 -3575.745 0 59800 -3575.745 -3575.745 -3.8073965e-08 5.8027336e-07 1.0978355e-06 -1.7923307e-06 -3575.745 0 59870 -3575.745 -3575.745 -7.9516986e-08 -1.831143e-07 -2.1016763e-08 -3.4419891e-08 -3575.745 0 Loop time of 2.51842 on 1 procs for 905 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 = -3575.72758469 -3575.74504578 -3575.74504578 Force two-norm initial, final = 15.9232 2.05304e-10 Force max component initial, final = 10.0515 1.93295e-10 Final line search alpha, max atom move = 1 1.93295e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9608 | 1.9608 | 1.9608 | 0.0 | 77.86 Neigh | 0.25696 | 0.25696 | 0.25696 | 0.0 | 10.20 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 4.16 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.05 Other | | 0.1944 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 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 : 59870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59870 -3575.6053 -3575.6053 652.35806 9604.6666 -9364.7554 1717.163 -3575.6053 0 59900 -3575.6087 -3575.6087 -28.338773 -37.774813 -33.886629 -13.354877 -3575.6087 0 60000 -3575.6088 -3575.6088 -4.5871631 -2.5484073 -6.1017385 -5.1113436 -3575.6088 0 60100 -3575.6088 -3575.6088 1.4228548 2.2988145 -1.7893269 3.7590768 -3575.6088 0 60200 -3575.6088 -3575.6088 0.028874525 0.91989965 -0.024826222 -0.80844985 -3575.6088 0 60300 -3575.6088 -3575.6088 -0.10503405 -0.22709513 -0.32486092 0.23685389 -3575.6088 0 60400 -3575.6088 -3575.6088 -0.0031998168 0.0097739703 -0.016909454 -0.0024639667 -3575.6088 0 60500 -3575.6088 -3575.6088 -5.3845225e-05 -2.9548046e-05 1.0485866e-05 -0.00014247349 -3575.6088 0 60582 -3575.6088 -3575.6088 -1.0202651e-06 4.3762256e-06 -8.3944025e-06 9.5738162e-07 -3575.6088 0 Loop time of 2.13095 on 1 procs for 712 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 = -3575.60533084 -3575.60875394 -3575.60875394 Force two-norm initial, final = 14.2912 1.00858e-08 Force max component initial, final = 10.1414 8.86616e-09 Final line search alpha, max atom move = 1 8.86616e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 76.78 Neigh | 0.22053 | 0.22053 | 0.22053 | 0.0 | 10.35 Comm | 0.093201 | 0.093201 | 0.093201 | 0.0 | 4.37 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.04 Other | | 0.1799 | | | 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: 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 = 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 : 60582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60582 -3574.451 -3574.451 5375.5461 10018.268 -8321.8545 14430.225 -3574.451 0 60600 -3574.4955 -3574.4955 -238.55362 -1163.5476 690.31896 -242.43221 -3574.4955 0 60700 -3574.5026 -3574.5026 -50.945655 3.4131419 -91.036006 -65.214102 -3574.5026 0 60800 -3574.5028 -3574.5028 -9.6489822 -13.581746 12.4168 -27.782001 -3574.5028 0 60900 -3574.5028 -3574.5028 2.1741969 2.4806063 3.3760226 0.66596173 -3574.5028 0 61000 -3574.5028 -3574.5028 -2.573694 -0.28827983 -3.9857312 -3.4470709 -3574.5028 0 61100 -3574.5028 -3574.5028 0.25078508 2.0171915 -0.22612716 -1.038709 -3574.5028 0 61200 -3574.5028 -3574.5028 0.46314815 -0.17397388 1.3304259 0.23299246 -3574.5028 0 61300 -3574.5028 -3574.5028 -0.082730309 -0.052331316 -0.19743466 0.0015750529 -3574.5028 0 61400 -3574.5028 -3574.5028 0.00034784268 0.0052944966 0.00087535351 -0.0051263221 -3574.5028 0 61500 -3574.5028 -3574.5028 1.3723345e-05 -1.2426766e-06 7.3633929e-05 -3.1221218e-05 -3574.5028 0 61585 -3574.5028 -3574.5028 -1.0614018e-06 -1.454495e-06 -7.9232613e-07 -9.3738413e-07 -3574.5028 0 Loop time of 2.6772 on 1 procs for 1003 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 = -3574.45103229 -3574.50282639 -3574.50282639 Force two-norm initial, final = 21.0786 2.45035e-09 Force max component initial, final = 15.237 1.53582e-09 Final line search alpha, max atom move = 1 1.53582e-09 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8821 | 1.8821 | 1.8821 | 0.0 | 70.30 Neigh | 0.41003 | 0.41003 | 0.41003 | 0.0 | 15.32 Comm | 0.099213 | 0.099213 | 0.099213 | 0.0 | 3.71 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.05 Other | | 0.2843 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 234 Dangerous builds = 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 : 61585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61585 -3572.2905 -3572.2905 10246.677 9320.2412 -6625.6535 28045.444 -3572.2905 0 61600 -3572.4441 -3572.4441 527.81879 -5265.1488 313.96344 6534.6417 -3572.4441 0 61700 -3572.4669 -3572.4669 992.25657 404.27462 1577.646 994.84908 -3572.4669 0 61800 -3572.4675 -3572.4675 -119.96646 -393.37356 92.281113 -58.806927 -3572.4675 0 61900 -3572.4676 -3572.4676 4.2422313 -9.2999379 7.4606509 14.565981 -3572.4676 0 62000 -3572.4676 -3572.4676 -2.0562605 -2.7829635 -2.4119006 -0.97391743 -3572.4676 0 62100 -3572.4676 -3572.4676 -0.82984609 0.88435869 -0.84472649 -2.5291705 -3572.4676 0 62200 -3572.4676 -3572.4676 0.39042396 0.42035118 1.7675032 -1.0165825 -3572.4676 0 62300 -3572.4676 -3572.4676 0.00035101398 0.00040121643 -0.00013759445 0.00078941995 -3572.4676 0 62358 -3572.4676 -3572.4676 6.0060274e-06 -2.3911156e-05 4.39763e-05 -2.0470613e-06 -3572.4676 0 Loop time of 2.08744 on 1 procs for 773 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 = -3572.29046508 -3572.46764411 -3572.46764411 Force two-norm initial, final = 33.302 6.27598e-08 Force max component initial, final = 29.6191 4.64692e-08 Final line search alpha, max atom move = 1 4.64692e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 70.85 Neigh | 0.37101 | 0.37101 | 0.37101 | 0.0 | 17.77 Comm | 0.084299 | 0.084299 | 0.084299 | 0.0 | 4.04 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.05 Other | | 0.1521 | | | 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: 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 = 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 : 62358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62358 -3569.4463 -3569.4463 14127.125 7579.2374 -4714.7821 39516.919 -3569.4463 0 62400 -3569.7509 -3569.7509 -519.93555 42.004249 -1178.0769 -423.73401 -3569.7509 0 62500 -3569.7717 -3569.7717 -92.706576 -14.290656 -247.16521 -16.663865 -3569.7717 0 62600 -3569.7724 -3569.7724 29.479695 17.058669 -9.9188951 81.29931 -3569.7724 0 62700 -3569.7725 -3569.7725 -33.23136 -47.562876 -47.908745 -4.222459 -3569.7725 0 62800 -3569.7725 -3569.7725 4.9848168 16.558889 33.256935 -34.861374 -3569.7725 0 62900 -3569.7725 -3569.7725 -1.9107877 -2.2921307 -1.0631741 -2.3770584 -3569.7725 0 63000 -3569.7725 -3569.7725 -0.064847413 -0.09877254 -0.063390709 -0.032378991 -3569.7725 0 63039 -3569.7725 -3569.7725 0.0012457426 0.0019507758 -0.0059708972 0.0077573492 -3569.7725 0 Loop time of 2.61108 on 1 procs for 681 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 = -3569.44631868 -3569.77247349 -3569.77247349 Force two-norm initial, final = 44.6813 1.65819e-05 Force max component initial, final = 41.7493 8.19452e-06 Final line search alpha, max atom move = 1 8.19452e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 64.43 Neigh | 0.55018 | 0.55018 | 0.55018 | 0.0 | 21.07 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 5.44 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.2355 | | | 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: 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 = 289 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 : 63039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63039 -3566.3416 -3566.3416 16050.695 5265.1654 -3062.8246 45949.743 -3566.3416 0 63100 -3566.7552 -3566.7552 1141.783 1262.8476 1852.0015 310.50009 -3566.7552 0 63200 -3566.7642 -3566.7642 281.5266 245.55737 299.53742 299.48501 -3566.7642 0 63300 -3566.7645 -3566.7645 -15.749353 20.557202 -66.746537 -1.0587249 -3566.7645 0 63400 -3566.7646 -3566.7646 -46.963049 86.898847 -138.82168 -88.966312 -3566.7646 0 63500 -3566.7646 -3566.7646 0.13360223 5.7149337 -7.1314687 1.8173417 -3566.7646 0 63600 -3566.7646 -3566.7646 -0.52591415 1.0813472 -4.2021381 1.5430485 -3566.7646 0 63700 -3566.7646 -3566.7646 3.5909307 1.1839529 3.9916715 5.5971677 -3566.7646 0 63775 -3566.7646 -3566.7646 0.091755266 0.12718682 0.1684019 -0.020322919 -3566.7646 0 Loop time of 1.76649 on 1 procs for 736 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 = -3566.34162478 -3566.76458062 -3566.76458062 Force two-norm initial, final = 51.1748 0.000362903 Force max component initial, final = 48.5702 0.000178114 Final line search alpha, max atom move = 1 0.000178114 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 64.75 Neigh | 0.39203 | 0.39203 | 0.39203 | 0.0 | 22.19 Comm | 0.07456 | 0.07456 | 0.07456 | 0.0 | 4.22 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.06 Other | | 0.1548 | | | 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: 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 = 307 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 : 63775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63775 -3563.2893 -3563.2893 16605.82 3251.6008 -1784.6101 48350.47 -3563.2893 0 63800 -3563.7056 -3563.7056 2670.6667 3762.0607 69.508654 4180.4306 -3563.7056 0 63900 -3563.7379 -3563.7379 187.78121 66.23812 525.54292 -28.437395 -3563.7379 0 64000 -3563.7389 -3563.7389 -49.049962 -88.841976 -66.732764 8.424856 -3563.7389 0 64100 -3563.739 -3563.739 -4.6479979 -4.5424315 -3.3787253 -6.0228369 -3563.739 0 64200 -3563.739 -3563.739 -8.5894272 -4.4154201 -2.4127887 -18.940073 -3563.739 0 64300 -3563.739 -3563.739 0.87808252 0.25957656 0.80695708 1.5677139 -3563.739 0 64400 -3563.739 -3563.739 0.069378114 0.46891092 0.06063612 -0.3214127 -3563.739 0 64500 -3563.739 -3563.739 0.044198675 0.019332232 0.057040961 0.056222832 -3563.739 0 64600 -3563.739 -3563.739 0.0016674265 0.0133581 -0.0023933479 -0.0059624725 -3563.739 0 64700 -3563.739 -3563.739 3.4230167e-05 -5.4920262e-06 1.5829992e-05 9.2352534e-05 -3563.739 0 64800 -3563.739 -3563.739 -3.8939549e-07 -7.6719797e-07 -2.1750301e-07 -1.834855e-07 -3563.739 0 64885 -3563.739 -3563.739 6.1880255e-08 8.4678153e-08 9.469829e-08 6.2643225e-09 -3563.739 0 Loop time of 2.83491 on 1 procs for 1110 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 = -3563.28931162 -3563.73903307 -3563.73903307 Force two-norm initial, final = 53.4984 2.02711e-10 Force max component initial, final = 51.1383 1.00219e-10 Final line search alpha, max atom move = 1 1.00219e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9247 | 1.9247 | 1.9247 | 0.0 | 67.89 Neigh | 0.49967 | 0.49967 | 0.49967 | 0.0 | 17.63 Comm | 0.18072 | 0.18072 | 0.18072 | 0.0 | 6.37 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.05 Other | | 0.2279 | | | 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: 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 = 303 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64885 -3560.469 -3560.469 15538.366 919.18481 -994.85796 46690.77 -3560.469 0 64900 -3560.8251 -3560.8251 669.16128 2015.3505 -33.469032 25.602343 -3560.8251 0 65000 -3560.8822 -3560.8822 489.16114 1224.0558 -78.885193 322.3128 -3560.8822 0 65100 -3560.8832 -3560.8832 -133.67984 -198.13845 -35.520819 -167.38026 -3560.8832 0 65200 -3560.8833 -3560.8833 6.9801931 5.6174094 5.827048 9.496122 -3560.8833 0 65300 -3560.8833 -3560.8833 -0.20549777 1.3256258 5.384157 -7.326276 -3560.8833 0 65400 -3560.8833 -3560.8833 0.5121597 1.56297 -0.22273229 0.19624138 -3560.8833 0 65500 -3560.8833 -3560.8833 0.59174523 0.95628676 -0.43928831 1.2582372 -3560.8833 0 65600 -3560.8833 -3560.8833 -0.5357815 -0.13972309 -0.50515443 -0.96246699 -3560.8833 0 65700 -3560.8833 -3560.8833 0.026250604 0.0082411112 0.035963505 0.034547197 -3560.8833 0 65800 -3560.8833 -3560.8833 -0.0001417983 5.7706302e-05 -0.00062163185 0.00013853066 -3560.8833 0 65900 -3560.8833 -3560.8833 1.0896725e-06 3.9248194e-06 1.7834454e-06 -2.4392474e-06 -3560.8833 0 66000 -3560.8833 -3560.8833 1.9683459e-07 1.9123946e-07 1.35097e-07 2.6416732e-07 -3560.8833 0 66005 -3560.8833 -3560.8833 -1.1317812e-07 -5.3230842e-07 1.2216647e-07 7.0607598e-08 -3560.8833 0 Loop time of 3.42495 on 1 procs for 1120 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 = -3560.46902244 -3560.88330531 -3560.88330531 Force two-norm initial, final = 51.5292 6.27816e-10 Force max component initial, final = 49.4146 5.63784e-10 Final line search alpha, max atom move = 1 5.63784e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5898 | 2.5898 | 2.5898 | 0.0 | 75.62 Neigh | 0.40109 | 0.40109 | 0.40109 | 0.0 | 11.71 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 3.79 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.04 Other | | 0.3024 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 289 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 : 66005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66005 -3557.9454 -3557.9454 14305.545 -96.737352 -456.76124 43470.135 -3557.9454 0 66100 -3558.2957 -3558.2957 1192.8145 -1226.2856 4697.0564 107.67269 -3558.2957 0 66200 -3558.2997 -3558.2997 20.971558 -4.8076142 38.111289 29.610998 -3558.2997 0 66300 -3558.2998 -3558.2998 -12.411736 -17.868137 -17.773106 -1.5939662 -3558.2998 0 66400 -3558.2998 -3558.2998 -12.716478 -14.492131 -12.548489 -11.108813 -3558.2998 0 66500 -3558.2998 -3558.2998 -1.0780122 -0.96269327 -0.55260435 -1.7187388 -3558.2998 0 66600 -3558.2998 -3558.2998 -1.049067 -1.0053721 -0.46324563 -1.6785833 -3558.2998 0 66700 -3558.2998 -3558.2998 -0.16962185 -0.13948831 -0.16284267 -0.20653457 -3558.2998 0 66800 -3558.2998 -3558.2998 -0.10929003 -0.16813464 0.23928646 -0.39902192 -3558.2998 0 66900 -3558.2998 -3558.2998 -1.3460648e-05 9.1450346e-06 -2.9195695e-05 -2.0331284e-05 -3558.2998 0 67000 -3558.2998 -3558.2998 -2.7493255e-07 -2.2154192e-07 -1.8833099e-07 -4.1492474e-07 -3558.2998 0 67058 -3558.2998 -3558.2998 7.1364227e-08 8.9058272e-08 7.6737162e-08 4.8297248e-08 -3558.2998 0 Loop time of 3.47846 on 1 procs for 1053 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.94537997 -3558.29978621 -3558.29978621 Force two-norm initial, final = 47.9146 1.98393e-10 Force max component initial, final = 46.0351 9.43793e-11 Final line search alpha, max atom move = 1 9.43793e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4219 | 2.4219 | 2.4219 | 0.0 | 69.63 Neigh | 0.55846 | 0.55846 | 0.55846 | 0.0 | 16.05 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 4.22 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.04 Other | | 0.3494 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 315 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67058 -3555.7473 -3555.7473 12744.026 -856.24374 -161.31644 39249.637 -3555.7473 0 67100 -3556.0188 -3556.0188 -1901.2455 469.5396 -4840.8262 -1332.4498 -3556.0188 0 67200 -3556.0319 -3556.0319 179.50302 -245.46077 -233.70319 1017.673 -3556.0319 0 67300 -3556.0327 -3556.0327 -130.50389 -69.182227 -135.18543 -187.14401 -3556.0327 0 67400 -3556.0327 -3556.0327 1.8375364 1.5142379 5.1581084 -1.1597371 -3556.0327 0 67500 -3556.0327 -3556.0327 -1.5545258 4.226522 -0.55266926 -8.3374301 -3556.0327 0 67600 -3556.0327 -3556.0327 -0.049921622 -0.0073604737 -0.57953841 0.43713401 -3556.0327 0 67661 -3556.0327 -3556.0327 -0.015572553 0.078855203 -0.071505714 -0.05406715 -3556.0327 0 Loop time of 2.82223 on 1 procs for 603 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 = -3555.74733518 -3556.03274018 -3556.03274018 Force two-norm initial, final = 43.2199 0.000159634 Force max component initial, final = 41.5907 8.36119e-05 Final line search alpha, max atom move = 1 8.36119e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7944 | 1.7944 | 1.7944 | 0.0 | 63.58 Neigh | 0.5987 | 0.5987 | 0.5987 | 0.0 | 21.21 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 4.57 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.03 Other | | 0.2992 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 231 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 : 67661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67661 -3553.8739 -3553.8739 10871.499 -1345.3273 -22.52263 33982.347 -3553.8739 0 67700 -3554.0816 -3554.0816 -1247.1896 -1821.3925 -1768.8483 -151.32784 -3554.0816 0 67800 -3554.0901 -3554.0901 252.36653 442.84313 904.96567 -590.7092 -3554.0901 0 67900 -3554.0904 -3554.0904 -45.152292 -1.3505019 -57.137869 -76.968504 -3554.0904 0 68000 -3554.0905 -3554.0905 -22.824411 -4.6004304 -63.17477 -0.69803301 -3554.0905 0 68100 -3554.0905 -3554.0905 -6.2210539 -9.1673979 -8.0628921 -1.4328718 -3554.0905 0 68200 -3554.0905 -3554.0905 0.017871981 -1.1883777 -0.61158272 1.8535764 -3554.0905 0 68300 -3554.0905 -3554.0905 0.57767487 -0.11489225 0.40361741 1.4442994 -3554.0905 0 68400 -3554.0905 -3554.0905 0.24127716 0.10647751 0.53625324 0.081100719 -3554.0905 0 68500 -3554.0905 -3554.0905 -0.044704622 -0.060303678 -0.0029226281 -0.070887559 -3554.0905 0 68600 -3554.0905 -3554.0905 0.020422611 -0.031711836 0.31407789 -0.22109822 -3554.0905 0 68700 -3554.0905 -3554.0905 0.013689871 -0.014892179 0.044489534 0.011472259 -3554.0905 0 68800 -3554.0905 -3554.0905 0.0041701552 -0.0054466889 0.022615482 -0.0046583272 -3554.0905 0 68900 -3554.0905 -3554.0905 9.0054639e-05 -0.0004390596 0.00061682699 9.2396529e-05 -3554.0905 0 69000 -3554.0905 -3554.0905 1.419648e-05 -1.9341936e-05 -2.509439e-05 8.7025764e-05 -3554.0905 0 69100 -3554.0905 -3554.0905 1.2936025e-06 2.3765116e-06 2.3566113e-06 -8.523155e-07 -3554.0905 0 69132 -3554.0905 -3554.0905 2.3834225e-07 -7.3937712e-07 8.3347217e-07 6.2093168e-07 -3554.0905 0 Loop time of 6.04124 on 1 procs for 1471 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 = -3553.87390677 -3554.09046696 -3554.09046696 Force two-norm initial, final = 37.4325 1.44176e-09 Force max component initial, final = 36.0294 8.84074e-10 Final line search alpha, max atom move = 1 8.84074e-10 Iterations, force evaluations = 1471 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4797 | 4.4797 | 4.4797 | 0.0 | 74.15 Neigh | 0.81071 | 0.81071 | 0.81071 | 0.0 | 13.42 Comm | 0.17747 | 0.17747 | 0.17747 | 0.0 | 2.94 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.01 Modify | 0.0023153 | 0.0023153 | 0.0023153 | 0.0 | 0.04 Other | | 0.5705 | | | 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: 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 = 301 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69132 -3552.3053 -3552.3053 9033.4685 -1639.7358 61.244974 28678.896 -3552.3053 0 69200 -3552.4583 -3552.4583 -318.63432 -113.73538 -609.37307 -232.79451 -3552.4583 0 69300 -3552.4616 -3552.4616 8.3632098 40.678302 27.23728 -42.825952 -3552.4616 0 69400 -3552.4616 -3552.4616 -4.2533462 -28.49571 6.836644 8.899027 -3552.4616 0 69500 -3552.4616 -3552.4616 18.920665 -8.9873678 45.113469 20.635893 -3552.4616 0 69600 -3552.4617 -3552.4617 0.57028583 -0.70242777 0.21819393 2.1950913 -3552.4617 0 69700 -3552.4617 -3552.4617 0.15767982 0.16256581 -0.17490901 0.48538267 -3552.4617 0 69800 -3552.4617 -3552.4617 0.04358118 0.05081242 -0.074786137 0.15471726 -3552.4617 0 69868 -3552.4617 -3552.4617 -0.0097923221 0.01974583 -0.0053539452 -0.043768851 -3552.4617 0 Loop time of 3.25929 on 1 procs for 736 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 = -3552.305335 -3552.46165027 -3552.46165027 Force two-norm initial, final = 31.6102 0.000126336 Force max component initial, final = 30.4217 4.64288e-05 Final line search alpha, max atom move = 1 4.64288e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2052 | 2.2052 | 2.2052 | 0.0 | 67.66 Neigh | 0.57379 | 0.57379 | 0.57379 | 0.0 | 17.60 Comm | 0.16196 | 0.16196 | 0.16196 | 0.0 | 4.97 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.03 Other | | 0.3172 | | | 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: 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 = 266 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 : 69868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69868 -3551.0246 -3551.0246 7272.2254 -1734.9442 28.073816 23523.546 -3551.0246 0 69900 -3551.1233 -3551.1233 337.96031 682.62409 430.60925 -99.35242 -3551.1233 0 70000 -3551.1309 -3551.1309 -649.3453 -715.23535 -618.72474 -614.07581 -3551.1309 0 70100 -3551.1311 -3551.1311 -2.157468 4.7945831 -4.6648404 -6.6021467 -3551.1311 0 70200 -3551.1311 -3551.1311 -2.9353937 -4.8156663 10.701427 -14.691942 -3551.1311 0 70300 -3551.1311 -3551.1311 -0.11553327 -1.5061309 3.7613503 -2.6018192 -3551.1311 0 70400 -3551.1311 -3551.1311 0.98180886 -0.93087333 6.9339718 -3.0576718 -3551.1311 0 70500 -3551.1311 -3551.1311 0.096975857 0.10623795 0.23033379 -0.045644171 -3551.1311 0 70600 -3551.1311 -3551.1311 0.046960066 0.14224075 -0.13061814 0.12925759 -3551.1311 0 70700 -3551.1311 -3551.1311 -0.00021393819 -0.00020893074 -0.0021719654 0.0017390816 -3551.1311 0 70800 -3551.1311 -3551.1311 -0.00057455826 -0.0020691771 4.1499211e-05 0.00030400311 -3551.1311 0 70900 -3551.1311 -3551.1311 -6.1265323e-06 3.2553912e-05 -7.1441223e-05 2.0507713e-05 -3551.1311 0 71000 -3551.1311 -3551.1311 2.6769398e-07 6.5639101e-07 8.5946835e-07 -7.1277742e-07 -3551.1311 0 71057 -3551.1311 -3551.1311 9.4936223e-08 2.9463042e-07 1.7599543e-07 -1.8581718e-07 -3551.1311 0 Loop time of 3.00322 on 1 procs for 1189 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 = -3551.0246261 -3551.13114597 -3551.13114597 Force two-norm initial, final = 25.9479 4.46942e-10 Force max component initial, final = 24.9639 3.12794e-10 Final line search alpha, max atom move = 1 3.12794e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1995 | 2.1995 | 2.1995 | 0.0 | 73.24 Neigh | 0.40633 | 0.40633 | 0.40633 | 0.0 | 13.53 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 3.98 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.04 Other | | 0.2763 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 232 Dangerous builds = 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 : 71057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71057 -3550.0164 -3550.0164 5709.7731 -1530.8289 85.48246 18574.666 -3550.0164 0 71100 -3550.08 -3550.08 -147.88895 385.21802 -407.72919 -421.15569 -3550.08 0 71200 -3550.0835 -3550.0835 -1.504281 -76.337904 92.037071 -20.21201 -3550.0835 0 71300 -3550.0837 -3550.0837 20.70245 56.530568 -26.750437 32.327219 -3550.0837 0 71400 -3550.0837 -3550.0837 8.6824515 -36.086975 52.358723 9.775607 -3550.0837 0 71500 -3550.0837 -3550.0837 5.0976816 35.221422 -14.717941 -5.2104361 -3550.0837 0 71600 -3550.0837 -3550.0837 -3.0389439 3.3423395 -4.6922815 -7.7668897 -3550.0837 0 71700 -3550.0837 -3550.0837 0.025736656 -0.0080124768 0.038328235 0.046894208 -3550.0837 0 71737 -3550.0837 -3550.0837 -0.0084753406 0.016324727 -0.029640861 -0.012109888 -3550.0837 0 Loop time of 2.09995 on 1 procs for 680 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 = -3550.01636965 -3550.08369738 -3550.08369738 Force two-norm initial, final = 20.4975 3.93269e-05 Force max component initial, final = 19.7191 3.14752e-05 Final line search alpha, max atom move = 1 3.14752e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 68.44 Neigh | 0.32987 | 0.32987 | 0.32987 | 0.0 | 15.71 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 5.85 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.011409 | 0.011409 | 0.011409 | 0.0 | 0.54 Other | | 0.1984 | | | 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: 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 = 228 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71737 -3549.2648 -3549.2648 4266.6068 -1119.2064 69.223098 13849.804 -3549.2648 0 71800 -3549.3017 -3549.3017 -1474.0786 -1239.094 -1491.2781 -1691.8637 -3549.3017 0 71900 -3549.3027 -3549.3027 55.072855 63.742325 20.697025 80.779216 -3549.3027 0 72000 -3549.3027 -3549.3027 20.132531 -1.6878304 10.690734 51.394689 -3549.3027 0 72100 -3549.3027 -3549.3027 -2.1171449 -3.1714493 -3.8717047 0.69171944 -3549.3027 0 72200 -3549.3027 -3549.3027 0.87080385 1.1581677 0.29170581 1.162538 -3549.3027 0 72300 -3549.3027 -3549.3027 0.24393647 0.24343229 0.066365862 0.42201126 -3549.3027 0 72400 -3549.3027 -3549.3027 0.36479552 0.69635813 -0.084958321 0.48298675 -3549.3027 0 72500 -3549.3027 -3549.3027 0.0043779867 -0.0098871951 0.0011740101 0.021847145 -3549.3027 0 72600 -3549.3027 -3549.3027 4.7865863e-06 -0.00017696393 9.5157281e-05 9.6166412e-05 -3549.3027 0 72685 -3549.3027 -3549.3027 1.4429777e-08 7.8640038e-09 7.5087477e-08 -3.9662151e-08 -3549.3027 0 Loop time of 2.07849 on 1 procs for 948 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 = -3549.26484405 -3549.30274836 -3549.30274836 Force two-norm initial, final = 15.2772 2.48941e-10 Force max component initial, final = 14.7074 7.97528e-11 Final line search alpha, max atom move = 1 7.97528e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 74.90 Neigh | 0.25427 | 0.25427 | 0.25427 | 0.0 | 12.23 Comm | 0.08252 | 0.08252 | 0.08252 | 0.0 | 3.97 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.01673 | 0.01673 | 0.01673 | 0.0 | 0.80 Other | | 0.1679 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 72685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72685 -3548.7607 -3548.7607 2735.6152 -904.11619 76.871965 9034.0898 -3548.7607 0 72700 -3548.7747 -3548.7747 -1253.0455 2581.4985 -2782.6051 -3558.0298 -3548.7747 0 72800 -3548.7776 -3548.7776 75.044023 52.445155 175.90554 -3.2186242 -3548.7776 0 72900 -3548.7776 -3548.7776 -7.2174944 19.616823 -47.813625 6.5443193 -3548.7776 0 73000 -3548.7776 -3548.7776 4.4433853 10.687233 -3.6155192 6.2584418 -3548.7776 0 73100 -3548.7776 -3548.7776 -0.93701314 -0.64581003 -1.1363647 -1.0288647 -3548.7776 0 73149 -3548.7776 -3548.7776 0.58570979 1.0524881 1.556324 -0.85168278 -3548.7776 0 Loop time of 1.22121 on 1 procs for 464 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 = -3548.76067423 -3548.77762498 -3548.77762498 Force two-norm initial, final = 9.99615 0.00271291 Force max component initial, final = 9.5956 0.00165328 Final line search alpha, max atom move = 1 0.00165328 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74683 | 0.74683 | 0.74683 | 0.0 | 61.16 Neigh | 0.34467 | 0.34467 | 0.34467 | 0.0 | 28.22 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 3.59 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.08515 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73149 -3548.4959 -3548.4959 1461.3483 -468.84315 33.694613 4819.1934 -3548.4959 0 73200 -3548.5005 -3548.5005 -52.68664 -103.74183 -35.626233 -18.691858 -3548.5005 0 73300 -3548.5007 -3548.5007 4.5428996 -5.2829886 11.329992 7.5816953 -3548.5007 0 73400 -3548.5007 -3548.5007 2.9890943 10.319775 -2.011634 0.65914177 -3548.5007 0 73500 -3548.5007 -3548.5007 0.3221744 1.7735324 0.18207909 -0.98908824 -3548.5007 0 73577 -3548.5007 -3548.5007 -0.1662618 -0.20928564 -0.13875927 -0.15074049 -3548.5007 0 Loop time of 1.0802 on 1 procs for 428 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 = -3548.49594228 -3548.50073989 -3548.50073989 Force two-norm initial, final = 5.32516 0.000509033 Force max component initial, final = 5.11949 0.000222346 Final line search alpha, max atom move = 1 0.000222346 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76522 | 0.76522 | 0.76522 | 0.0 | 70.84 Neigh | 0.19329 | 0.19329 | 0.19329 | 0.0 | 17.89 Comm | 0.033835 | 0.033835 | 0.033835 | 0.0 | 3.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.04 Other | | 0.08725 | | | 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: 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 = 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 : 73577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73577 -3548.4666 -3548.4666 182.55167 114.80533 -166.31812 599.16779 -3548.4666 0 73600 -3548.4666 -3548.4666 -10.831158 -7.3510974 -18.712136 -6.4302404 -3548.4666 0 73700 -3548.4667 -3548.4667 11.851669 11.919552 -6.5381237 30.173578 -3548.4667 0 73800 -3548.4667 -3548.4667 -0.77578471 -0.68361338 -0.95440144 -0.6893393 -3548.4667 0 73900 -3548.4667 -3548.4667 0.0046847496 -0.10488147 0.067935599 0.051000116 -3548.4667 0 74000 -3548.4667 -3548.4667 0.00024346434 0.00021475987 0.00025586358 0.00025976955 -3548.4667 0 74100 -3548.4667 -3548.4667 6.17544e-08 -2.9989183e-08 1.1259351e-07 1.0265888e-07 -3548.4667 0 74112 -3548.4667 -3548.4667 -9.5236669e-08 -3.4995837e-08 -9.8261912e-08 -1.5245226e-07 -3548.4667 0 Loop time of 1.22569 on 1 procs for 535 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 = -3548.46657524 -3548.46665064 -3548.46665064 Force two-norm initial, final = 0.692911 2.03707e-10 Force max component initial, final = 0.636554 1.61965e-10 Final line search alpha, max atom move = 1 1.61965e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9426 | 0.9426 | 0.9426 | 0.0 | 76.90 Neigh | 0.08066 | 0.08066 | 0.08066 | 0.0 | 6.58 Comm | 0.061749 | 0.061749 | 0.061749 | 0.0 | 5.04 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.14 | | | 11.42 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: 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 = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74112 -3548.6704 -3548.6704 -1083.586 307.69461 -17.169892 -3541.2828 -3548.6704 0 74200 -3548.673 -3548.673 -66.297799 -95.105023 93.551625 -197.34 -3548.673 0 74300 -3548.673 -3548.673 -1.6422108 -3.9361496 -2.2626459 1.2721632 -3548.673 0 74400 -3548.673 -3548.673 1.6526093 0.087605766 5.9243312 -1.054109 -3548.673 0 74500 -3548.673 -3548.673 0.06675375 0.26131889 0.048670381 -0.10972802 -3548.673 0 74522 -3548.673 -3548.673 0.010907435 0.18203305 0.050416789 -0.19972754 -3548.673 0 Loop time of 1.52049 on 1 procs for 410 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 = -3548.67035751 -3548.67301337 -3548.67301337 Force two-norm initial, final = 3.90723 0.000653379 Force max component initial, final = 3.76229 0.000212192 Final line search alpha, max atom move = 1 0.000212192 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 71.14 Neigh | 0.29502 | 0.29502 | 0.29502 | 0.0 | 19.40 Comm | 0.050712 | 0.050712 | 0.050712 | 0.0 | 3.34 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.03 Other | | 0.0925 | | | 6.08 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: 59497 ave 59497 max 59497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59497 Ave neighs/atom = 512.905 Neighbor list builds = 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 : 74522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74522 -3549.1122 -3549.1122 -2358.1016 575.99849 -129.93383 -7520.3694 -3549.1122 0 74600 -3549.1243 -3549.1243 100.67636 -330.33738 532.36403 100.00243 -3549.1243 0 74700 -3549.1245 -3549.1245 8.6144456 34.154282 -17.179691 8.8687455 -3549.1245 0 74800 -3549.1246 -3549.1246 8.9451045 19.779948 -1.0900937 8.1454589 -3549.1246 0 74900 -3549.1246 -3549.1246 0.50362894 0.6327963 0.50493279 0.37315773 -3549.1246 0 75000 -3549.1246 -3549.1246 -0.024143877 -0.20388056 0.1771587 -0.045709769 -3549.1246 0 75100 -3549.1246 -3549.1246 0.0038914967 0.021020185 -0.015830831 0.006485136 -3549.1246 0 75200 -3549.1246 -3549.1246 0.0090388121 0.036204793 -0.009531375 0.0004430184 -3549.1246 0 75300 -3549.1246 -3549.1246 9.1226479e-07 -1.1431449e-07 3.1237189e-06 -2.7260999e-07 -3549.1246 0 75351 -3549.1246 -3549.1246 8.8909069e-08 6.3670745e-07 -5.4906185e-07 1.790816e-07 -3549.1246 0 Loop time of 2.178 on 1 procs for 829 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 = -3549.11215357 -3549.12455141 -3549.12455141 Force two-norm initial, final = 8.29808 1.05825e-09 Force max component initial, final = 7.98921 6.76307e-10 Final line search alpha, max atom move = 1 6.76307e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4682 | 1.4682 | 1.4682 | 0.0 | 67.41 Neigh | 0.34734 | 0.34734 | 0.34734 | 0.0 | 15.95 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 6.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 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: 7867 ave 7867 max 7867 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 = 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 : 75351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75351 -3549.801 -3549.801 -3545.7149 985.27823 -126.49714 -11495.926 -3549.801 0 75400 -3549.8289 -3549.8289 -194.52354 -462.49002 -220.21748 99.13689 -3549.8289 0 75500 -3549.8303 -3549.8303 -220.3228 -148.90013 -532.71342 20.645142 -3549.8303 0 75600 -3549.8304 -3549.8304 5.5072389 7.0260798 2.3421703 7.1534667 -3549.8304 0 75700 -3549.8304 -3549.8304 9.9220504 12.582728 13.98387 3.1995528 -3549.8304 0 75800 -3549.8304 -3549.8304 -0.98866672 0.29403787 1.9697356 -5.2297736 -3549.8304 0 75850 -3549.8304 -3549.8304 -0.067091965 -0.038773762 -0.088058121 -0.074444011 -3549.8304 0 Loop time of 1.11769 on 1 procs for 499 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 = -3549.80102819 -3549.83041295 -3549.83041295 Force two-norm initial, final = 12.6901 0.000372078 Force max component initial, final = 12.211 9.35189e-05 Final line search alpha, max atom move = 1 9.35189e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71591 | 0.71591 | 0.71591 | 0.0 | 64.05 Neigh | 0.26872 | 0.26872 | 0.26872 | 0.0 | 24.04 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 3.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.05 Other | | 0.08794 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 246 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 : 75850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75850 -3550.7453 -3550.7453 -4812.5068 1164.518 -90.613346 -15511.425 -3550.7453 0 75900 -3550.7967 -3550.7967 -94.718507 -111.10392 -140.05973 -32.991874 -3550.7967 0 76000 -3550.7993 -3550.7993 -116.40387 18.722232 -221.20629 -146.72756 -3550.7993 0 76100 -3550.7993 -3550.7993 5.5130274 8.6074061 5.8041968 2.1274792 -3550.7993 0 76200 -3550.7993 -3550.7993 -0.20867847 -1.0780823 -0.48928812 0.94133498 -3550.7993 0 76300 -3550.7993 -3550.7993 -0.13092314 0.24898076 0.20881592 -0.85056609 -3550.7993 0 76400 -3550.7993 -3550.7993 0.28395316 0.40995349 0.58939199 -0.14748601 -3550.7993 0 76451 -3550.7993 -3550.7993 0.46355057 0.26736333 0.86973673 0.25355165 -3550.7993 0 Loop time of 1.34788 on 1 procs for 601 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 = -3550.74526755 -3550.79932735 -3550.79932735 Force two-norm initial, final = 17.1027 0.00107451 Force max component initial, final = 16.473 0.000923426 Final line search alpha, max atom move = 1 0.000923426 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90629 | 0.90629 | 0.90629 | 0.0 | 67.24 Neigh | 0.25419 | 0.25419 | 0.25419 | 0.0 | 18.86 Comm | 0.075953 | 0.075953 | 0.075953 | 0.0 | 5.63 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.05 Other | | 0.1107 | | | 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: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 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 : 76451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76451 -3551.9585 -3551.9585 -5979.4228 1406.0467 10.483285 -19354.799 -3551.9585 0 76500 -3552.0405 -3552.0405 422.10669 795.86573 -140.82043 611.27476 -3552.0405 0 76600 -3552.0446 -3552.0446 -61.072009 -61.040136 -56.698759 -65.47713 -3552.0446 0 76700 -3552.0446 -3552.0446 -0.23148027 -18.455293 1.7118055 16.049047 -3552.0446 0 76800 -3552.0446 -3552.0446 0.40624204 1.091163 0.12594815 0.0016149986 -3552.0446 0 76900 -3552.0446 -3552.0446 -0.043968916 -1.0409029 0.48771838 0.42127773 -3552.0446 0 77000 -3552.0446 -3552.0446 0.12545706 0.11215823 0.10519552 0.15901745 -3552.0446 0 77100 -3552.0446 -3552.0446 -0.028047601 0.047641068 -0.032860239 -0.098923633 -3552.0446 0 77200 -3552.0446 -3552.0446 -0.017294981 -0.013856167 -0.0030580543 -0.034970722 -3552.0446 0 77300 -3552.0446 -3552.0446 -6.0071978e-05 0.00014870224 -0.00034803662 1.9118444e-05 -3552.0446 0 77400 -3552.0446 -3552.0446 -1.7076336e-05 -2.6311723e-05 -2.2550653e-05 -2.3666334e-06 -3552.0446 0 77467 -3552.0446 -3552.0446 -5.4531388e-07 -5.1423556e-07 -7.7490815e-07 -3.4679792e-07 -3552.0446 0 Loop time of 1.94934 on 1 procs for 1016 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 = -3551.95846991 -3552.04462705 -3552.04462705 Force two-norm initial, final = 21.3424 1.17705e-09 Force max component initial, final = 20.549 8.2247e-10 Final line search alpha, max atom move = 1 8.2247e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.454 | 1.454 | 1.454 | 0.0 | 74.59 Neigh | 0.26073 | 0.26073 | 0.26073 | 0.0 | 13.38 Comm | 0.079791 | 0.079791 | 0.079791 | 0.0 | 4.09 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.06 Other | | 0.1534 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 77467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77467 -3553.4575 -3553.4575 -7297.5726 1409.4526 -107.23979 -23194.931 -3553.4575 0 77500 -3553.5739 -3553.5739 -1975.1238 -2598.5821 -960.00037 -2366.789 -3553.5739 0 77600 -3553.5836 -3553.5836 -237.89852 -513.2948 -357.13098 156.73021 -3553.5836 0 77700 -3553.5841 -3553.5841 -8.5154482 24.960258 34.289856 -84.796458 -3553.5841 0 77800 -3553.5841 -3553.5841 10.404224 7.930886 4.3030921 18.978694 -3553.5841 0 77900 -3553.5841 -3553.5841 1.8984633 6.0951057 -3.1682041 2.7684882 -3553.5841 0 78000 -3553.5841 -3553.5841 -2.1474121 -4.1024004 -3.2486951 0.90885914 -3553.5841 0 78100 -3553.5841 -3553.5841 -0.09939711 -0.25812327 0.0048446898 -0.044912751 -3553.5841 0 78200 -3553.5841 -3553.5841 -0.02174331 -0.038186594 -0.067460748 0.040417413 -3553.5841 0 78300 -3553.5841 -3553.5841 0.00047335414 0.00075242014 0.00032486083 0.00034278146 -3553.5841 0 78400 -3553.5841 -3553.5841 -1.0539652e-07 -2.260122e-07 1.897613e-08 -1.091535e-07 -3553.5841 0 78464 -3553.5841 -3553.5841 -8.0372555e-08 8.0739723e-08 -4.8065447e-07 1.5879708e-07 -3553.5841 0 Loop time of 2.66749 on 1 procs for 997 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 = -3553.45751647 -3553.58412566 -3553.58412566 Force two-norm initial, final = 25.5638 6.01757e-10 Force max component initial, final = 24.6177 5.09951e-10 Final line search alpha, max atom move = 1 5.09951e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 76.15 Neigh | 0.33466 | 0.33466 | 0.33466 | 0.0 | 12.55 Comm | 0.084363 | 0.084363 | 0.084363 | 0.0 | 3.16 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.04 Other | | 0.2158 | | | 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: 59497 ave 59497 max 59497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59497 Ave neighs/atom = 512.905 Neighbor list builds = 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 : 78464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78464 -3555.2591 -3555.2591 -8539.9381 1288.1034 13.999436 -26921.917 -3555.2591 0 78500 -3555.4166 -3555.4166 -1505.6831 -761.61187 -622.01904 -3133.4183 -3555.4166 0 78600 -3555.4333 -3555.4333 -97.994391 51.733489 -295.40791 -50.30875 -3555.4333 0 78700 -3555.4334 -3555.4334 -7.7902515 -25.905282 -8.1009011 10.635429 -3555.4334 0 78800 -3555.4335 -3555.4335 -2.4912969 -1.6806259 -0.61076658 -5.1824983 -3555.4335 0 78900 -3555.4335 -3555.4335 1.3711419 5.2853969 0.5560232 -1.7279944 -3555.4335 0 79000 -3555.4335 -3555.4335 2.5369645 2.8473638 -0.32259164 5.0861212 -3555.4335 0 79025 -3555.4335 -3555.4335 0.31807465 -0.39306385 0.64126316 0.70602466 -3555.4335 0 Loop time of 1.46444 on 1 procs for 561 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 = -3555.25905993 -3555.43346325 -3555.43346325 Force two-norm initial, final = 29.6602 0.00149035 Force max component initial, final = 28.5615 0.000749027 Final line search alpha, max atom move = 1 0.000749027 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87807 | 0.87807 | 0.87807 | 0.0 | 59.96 Neigh | 0.40901 | 0.40901 | 0.40901 | 0.0 | 27.93 Comm | 0.061447 | 0.061447 | 0.061447 | 0.0 | 4.20 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.04 Other | | 0.1152 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 305 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 : 79025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79025 -3557.3739 -3557.3739 -9842.3204 890.10856 71.177649 -30488.247 -3557.3739 0 79100 -3557.5963 -3557.5963 -3451.0535 -5295.0417 -3127.5999 -1930.5189 -3557.5963 0 79200 -3557.603 -3557.603 -104.75374 -188.80573 -380.198 254.74251 -3557.603 0 79300 -3557.6032 -3557.6032 16.598733 1.63022 32.954544 15.211435 -3557.6032 0 79400 -3557.6032 -3557.6032 -7.3866795 -3.6216232 -5.3591714 -13.179244 -3557.6032 0 79500 -3557.6032 -3557.6032 -3.6976242 -8.0989046 -2.9576121 -0.036355916 -3557.6032 0 79600 -3557.6032 -3557.6032 0.0098419593 0.043345794 -0.12098791 0.107168 -3557.6032 0 79700 -3557.6032 -3557.6032 -0.24883886 -0.56844142 -0.48552846 0.30745328 -3557.6032 0 79800 -3557.6032 -3557.6032 -0.00089766632 0.0030970026 -2.3485364e-06 -0.0057876531 -3557.6032 0 79900 -3557.6032 -3557.6032 7.0522201e-05 0.00045736132 -0.0018105164 0.0015647217 -3557.6032 0 80000 -3557.6032 -3557.6032 -1.1524095e-06 -7.2332277e-07 9.5596647e-07 -3.6898721e-06 -3557.6032 0 80100 -3557.6032 -3557.6032 8.342342e-09 -4.0744494e-07 7.5425443e-08 3.5704653e-07 -3557.6032 0 80168 -3557.6032 -3557.6032 9.9552862e-08 1.2753091e-08 1.1964913e-07 1.6625637e-07 -3557.6032 0 Loop time of 2.66744 on 1 procs for 1143 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 = -3557.37389073 -3557.60324723 -3557.60324723 Force two-norm initial, final = 33.5772 2.23939e-10 Force max component initial, final = 32.3296 1.763e-10 Final line search alpha, max atom move = 1 1.763e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 74.22 Neigh | 0.35489 | 0.35489 | 0.35489 | 0.0 | 13.30 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 4.40 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.05 Other | | 0.214 | | | 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: 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 = 311 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 : 80168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80168 -3559.8063 -3559.8063 -11028.035 322.3069 263.83986 -33670.252 -3559.8063 0 80200 -3560.0698 -3560.0698 49.72894 -3723.7887 2352.0817 1520.8938 -3560.0698 0 80300 -3560.0921 -3560.0921 -171.04715 -71.392907 -258.19443 -183.55411 -3560.0921 0 80400 -3560.0924 -3560.0924 -2.208661 7.2060109 -55.473732 41.641738 -3560.0924 0 80500 -3560.0925 -3560.0925 5.1780309 44.468777 -13.12203 -15.812654 -3560.0925 0 80600 -3560.0925 -3560.0925 -10.478141 18.405317 -41.676672 -8.1630675 -3560.0925 0 80700 -3560.0925 -3560.0925 -9.2518794 -29.693338 -8.9757394 10.913439 -3560.0925 0 80800 -3560.0925 -3560.0925 0.27217154 1.1234203 -3.0377886 2.7308829 -3560.0925 0 80900 -3560.0925 -3560.0925 0.97811455 0.69043706 1.3347215 0.90918514 -3560.0925 0 81000 -3560.0925 -3560.0925 0.0021415687 0.0014404363 0.007265429 -0.0022811592 -3560.0925 0 81100 -3560.0925 -3560.0925 5.6753409e-05 -0.00064237563 0.00089832382 -8.5687959e-05 -3560.0925 0 81200 -3560.0925 -3560.0925 -2.9428618e-05 -0.00010029864 3.7736204e-05 -2.5723421e-05 -3560.0925 0 81300 -3560.0925 -3560.0925 -4.9318421e-07 9.0188313e-08 -5.3517664e-07 -1.0345643e-06 -3560.0925 0 81327 -3560.0925 -3560.0925 5.0744823e-08 9.6327278e-08 2.1137357e-07 -1.5546638e-07 -3560.0925 0 Loop time of 2.56803 on 1 procs for 1159 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 = -3559.80630274 -3560.09247956 -3560.09247956 Force two-norm initial, final = 37.0862 3.97131e-10 Force max component initial, final = 35.6844 2.239e-10 Final line search alpha, max atom move = 1 2.239e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7238 | 1.7238 | 1.7238 | 0.0 | 67.13 Neigh | 0.49411 | 0.49411 | 0.49411 | 0.0 | 19.24 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 5.02 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.05 Other | | 0.2194 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 368 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81327 -3562.5314 -3562.5314 -12094.016 -639.63527 545.91308 -36188.325 -3562.5314 0 81400 -3562.8618 -3562.8618 1495.2469 5789.0544 -2724.7394 1421.4257 -3562.8618 0 81500 -3562.8696 -3562.8696 14.70786 -66.37398 147.63304 -37.135481 -3562.8696 0 81600 -3562.8698 -3562.8698 -1.9036527 -21.342321 -65.673394 81.304757 -3562.8698 0 81700 -3562.8698 -3562.8698 -8.8658788 -9.7366502 3.7140656 -20.575052 -3562.8698 0 81800 -3562.8699 -3562.8699 -1.9379356 -3.2019707 -8.2792861 5.6674499 -3562.8699 0 81900 -3562.8699 -3562.8699 -50.547727 -26.210437 -63.201853 -62.230889 -3562.8699 0 82000 -3562.8699 -3562.8699 -0.016609762 -0.023352711 -0.015724649 -0.010751925 -3562.8699 0 82100 -3562.8699 -3562.8699 -6.6452315e-06 0.0001354031 -7.823351e-05 -7.7105283e-05 -3562.8699 0 82200 -3562.8699 -3562.8699 3.5800254e-07 5.6125748e-07 1.9426365e-07 3.184865e-07 -3562.8699 0 82300 -3562.8699 -3562.8699 -2.583159e-08 -2.0650106e-08 -1.2114559e-07 6.4300924e-08 -3562.8699 0 82306 -3562.8699 -3562.8699 -8.1487584e-08 -2.4044872e-07 -2.3077705e-10 -3.7832535e-09 -3562.8699 0 Loop time of 2.35113 on 1 procs for 979 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 = -3562.53144128 -3562.86985756 -3562.86985756 Force two-norm initial, final = 39.8877 2.77691e-10 Force max component initial, final = 38.3304 2.54494e-10 Final line search alpha, max atom move = 1 2.54494e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 67.36 Neigh | 0.48234 | 0.48234 | 0.48234 | 0.0 | 20.52 Comm | 0.085508 | 0.085508 | 0.085508 | 0.0 | 3.64 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.05 Other | | 0.1983 | | | 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: 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 = 326 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 : 82306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82306 -3565.4803 -3565.4803 -12705.914 -1808.8075 1148.1759 -37457.109 -3565.4803 0 82400 -3565.8456 -3565.8456 471.91164 2730.1852 661.36006 -1975.8104 -3565.8456 0 82500 -3565.8518 -3565.8518 -752.68257 -604.59356 -612.03091 -1041.4232 -3565.8518 0 82600 -3565.852 -3565.852 -5.4776026 -67.591449 4.6868331 46.471808 -3565.852 0 82700 -3565.852 -3565.852 1.7545583 29.955719 -11.121744 -13.5703 -3565.852 0 82800 -3565.852 -3565.852 4.3575697 -1.3509859 10.036941 4.3867539 -3565.852 0 82900 -3565.852 -3565.852 -0.0018571165 0.00030379547 -0.0029211219 -0.0029540232 -3565.852 0 83000 -3565.852 -3565.852 -5.8424584e-06 -4.5881162e-05 6.0688738e-05 -3.2334951e-05 -3565.852 0 83020 -3565.852 -3565.852 4.8500879e-06 -2.5094391e-05 -1.3648381e-05 5.3293036e-05 -3565.852 0 Loop time of 2.02219 on 1 procs for 714 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 = -3565.48028227 -3565.85203724 -3565.85203724 Force two-norm initial, final = 41.3692 8.62391e-08 Force max component initial, final = 39.6494 5.64165e-08 Final line search alpha, max atom move = 1 5.64165e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2929 | 1.2929 | 1.2929 | 0.0 | 63.93 Neigh | 0.51672 | 0.51672 | 0.51672 | 0.0 | 25.55 Comm | 0.066724 | 0.066724 | 0.066724 | 0.0 | 3.30 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.04 Other | | 0.1449 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 348 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83020 -3568.5093 -3568.5093 -12842.621 -3450.7357 1913.6066 -36990.734 -3568.5093 0 83100 -3568.8693 -3568.8693 487.58519 350.45521 722.80592 389.49444 -3568.8693 0 83200 -3568.8778 -3568.8778 -6.1963079 -47.051487 48.386936 -19.924372 -3568.8778 0 83300 -3568.8779 -3568.8779 -53.081248 -43.214877 11.817311 -127.84618 -3568.8779 0 83400 -3568.8779 -3568.8779 45.533181 30.604628 58.132529 47.862385 -3568.8779 0 83500 -3568.8779 -3568.8779 16.054889 -0.0017456268 6.9414217 41.22499 -3568.8779 0 83600 -3568.8779 -3568.8779 -1.6436295 7.6160186 -15.069125 2.5222183 -3568.8779 0 83700 -3568.8779 -3568.8779 2.1341711 1.6998549 2.0164927 2.6861657 -3568.8779 0 83800 -3568.8779 -3568.8779 -0.18326873 -0.25936405 -0.13707021 -0.15337193 -3568.8779 0 83900 -3568.8779 -3568.8779 -0.0084828814 -0.06581349 0.11690972 -0.076544872 -3568.8779 0 83936 -3568.8779 -3568.8779 -0.067211103 -0.39713786 -0.00045138897 0.19595594 -3568.8779 0 Loop time of 2.95509 on 1 procs for 916 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 = -3568.50931224 -3568.87788394 -3568.87788394 Force two-norm initial, final = 41.0297 0.000521791 Force max component initial, final = 39.1307 0.000419808 Final line search alpha, max atom move = 1 0.000419808 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8875 | 1.8875 | 1.8875 | 0.0 | 63.87 Neigh | 0.72854 | 0.72854 | 0.72854 | 0.0 | 24.65 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 3.71 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.04 Other | | 0.2283 | | | 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: 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 = 392 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83936 -3571.3746 -3571.3746 -11845.035 -5343.3942 3329.7175 -33521.427 -3571.3746 0 84000 -3571.6738 -3571.6738 -587.84866 -462.68984 63.037399 -1363.8935 -3571.6738 0 84100 -3571.6833 -3571.6833 67.494218 86.330484 255.06683 -138.91466 -3571.6833 0 84200 -3571.6834 -3571.6834 14.030921 -7.2314572 31.239637 18.084582 -3571.6834 0 84300 -3571.6834 -3571.6834 -42.701562 -82.873719 -6.635941 -38.595026 -3571.6834 0 84400 -3571.6834 -3571.6834 -0.40824544 -0.57126051 0.77527461 -1.4287504 -3571.6834 0 84500 -3571.6834 -3571.6834 0.039191452 -0.37707913 -0.037927045 0.53258053 -3571.6834 0 84600 -3571.6834 -3571.6834 -0.45372807 -0.60526604 -0.69896615 -0.056952019 -3571.6834 0 84700 -3571.6834 -3571.6834 -0.2740161 -0.27104638 -0.33974924 -0.21125268 -3571.6834 0 84800 -3571.6834 -3571.6834 0.0017576983 0.0060043501 -0.00061067694 -0.00012057831 -3571.6834 0 84900 -3571.6834 -3571.6834 0.0021961065 0.0022193118 0.0030906858 0.0012783218 -3571.6834 0 85000 -3571.6834 -3571.6834 2.7779323e-06 0.00070092994 -0.00029294906 -0.00039964708 -3571.6834 0 85100 -3571.6834 -3571.6834 -3.1555427e-06 -4.3116495e-06 -2.2098657e-06 -2.945113e-06 -3571.6834 0 85200 -3571.6834 -3571.6834 -6.1380464e-08 -1.5349378e-08 -1.2114125e-07 -4.7650769e-08 -3571.6834 0 85247 -3571.6834 -3571.6834 -1.0959305e-08 -1.0738842e-08 -1.0229882e-08 -1.1909193e-08 -3571.6834 0 Loop time of 3.30569 on 1 procs for 1311 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 = -3571.37458594 -3571.68341812 -3571.68341812 Force two-norm initial, final = 37.6239 5.7082e-11 Force max component initial, final = 35.4389 1.59037e-11 Final line search alpha, max atom move = 1 1.59037e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.443 | 2.443 | 2.443 | 0.0 | 73.90 Neigh | 0.37749 | 0.37749 | 0.37749 | 0.0 | 11.42 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 4.04 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.04 Other | | 0.3498 | | | 10.58 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: 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 = 288 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 : 85247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85247 -3573.7346 -3573.7346 -9767.4424 -7369.1341 5031.4266 -26964.62 -3573.7346 0 85300 -3573.9224 -3573.9224 -970.49412 -1140.2123 -1650.642 -120.62805 -3573.9224 0 85400 -3573.931 -3573.931 -58.649183 12.844712 -87.402056 -101.3902 -3573.931 0 85500 -3573.9312 -3573.9312 22.301645 56.812605 47.766745 -37.674415 -3573.9312 0 85600 -3573.9312 -3573.9312 9.6318738 -13.751222 2.4962755 40.150568 -3573.9312 0 85700 -3573.9312 -3573.9312 -1.8879362 -0.92511644 -3.1924902 -1.5462021 -3573.9312 0 85800 -3573.9312 -3573.9312 -3.5472013 -6.24107 -2.6765579 -1.7239761 -3573.9312 0 85900 -3573.9312 -3573.9312 -0.22232074 -6.2812853 2.9578873 2.6564358 -3573.9312 0 86000 -3573.9312 -3573.9312 0.0062872614 -0.0024117042 0.0038736053 0.017399883 -3573.9312 0 86100 -3573.9312 -3573.9312 0.010514879 0.0033908913 0.0011614586 0.026992286 -3573.9312 0 86200 -3573.9312 -3573.9312 0.0064962083 0.011869991 -0.0029261881 0.010544821 -3573.9312 0 86300 -3573.9312 -3573.9312 0.00021331868 0.00022842309 0.0002031403 0.00020839265 -3573.9312 0 86400 -3573.9312 -3573.9312 -2.3007673e-06 -2.2273331e-06 -2.7801966e-07 -4.3969491e-06 -3573.9312 0 86500 -3573.9312 -3573.9312 3.3346943e-08 -2.5755161e-08 4.6708529e-08 7.908746e-08 -3573.9312 0 86600 -3573.9312 -3573.9312 -5.6256659e-08 -5.8158143e-08 -7.1248354e-08 -3.9363481e-08 -3573.9312 0 86617 -3573.9312 -3573.9312 -9.8347292e-09 1.033171e-08 -5.410351e-09 -3.4425546e-08 -3573.9312 0 Loop time of 3.88069 on 1 procs for 1370 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 = -3573.73457209 -3573.93123455 -3573.93123455 Force two-norm initial, final = 31.2462 5.40749e-11 Force max component initial, final = 28.4916 3.63792e-11 Final line search alpha, max atom move = 1 3.63792e-11 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8918 | 2.8918 | 2.8918 | 0.0 | 74.52 Neigh | 0.48624 | 0.48624 | 0.48624 | 0.0 | 12.53 Comm | 0.17714 | 0.17714 | 0.17714 | 0.0 | 4.56 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.01 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.04 Other | | 0.3235 | | | 8.34 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: 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 = 288 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86617 -3575.2408 -3575.2408 -6315.7629 -9253.5943 7056.5621 -16750.256 -3575.2408 0 86700 -3575.3158 -3575.3158 -211.06086 -174.79761 -651.8228 193.43782 -3575.3158 0 86800 -3575.3164 -3575.3164 49.476169 9.9594429 17.479425 120.98964 -3575.3164 0 86900 -3575.3164 -3575.3164 34.87329 -16.431854 -69.393564 190.44529 -3575.3164 0 87000 -3575.3165 -3575.3165 1.2744027 2.7014368 0.57940433 0.54236709 -3575.3165 0 87100 -3575.3165 -3575.3165 -0.44716003 0.020562049 -0.46583238 -0.89620977 -3575.3165 0 87200 -3575.3165 -3575.3165 -0.43194932 -0.080403057 -0.81996595 -0.39547894 -3575.3165 0 87212 -3575.3165 -3575.3165 -0.036392042 0.11619539 0.055505133 -0.28087665 -3575.3165 0 Loop time of 1.7524 on 1 procs for 595 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 = -3575.24078977 -3575.31645534 -3575.31645534 Force two-norm initial, final = 22.2265 0.00034435 Force max component initial, final = 17.6915 0.000296682 Final line search alpha, max atom move = 1 0.000296682 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 62.35 Neigh | 0.39359 | 0.39359 | 0.39359 | 0.0 | 22.46 Comm | 0.097828 | 0.097828 | 0.097828 | 0.0 | 5.58 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.04 Other | | 0.1675 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 87212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87212 -3575.7092 -3575.7092 -1825.1233 -9492.4326 8888.7467 -4871.6839 -3575.7092 0 87300 -3575.7178 -3575.7178 -102.13369 -194.29563 -553.08207 440.97662 -3575.7178 0 87400 -3575.7179 -3575.7179 -30.681111 -47.051543 -31.772429 -13.21936 -3575.7179 0 87500 -3575.7179 -3575.7179 4.4184363 4.3653495 4.4097666 4.4801928 -3575.7179 0 87594 -3575.7179 -3575.7179 0.0015469586 -0.1522886 0.02982421 0.12710526 -3575.7179 0 Loop time of 1.10041 on 1 procs for 382 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 = -3575.7092222 -3575.71791328 -3575.71791328 Force two-norm initial, final = 14.7528 0.000559261 Force max component initial, final = 10.0234 0.000160836 Final line search alpha, max atom move = 1 0.000160836 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74042 | 0.74042 | 0.74042 | 0.0 | 67.29 Neigh | 0.22304 | 0.22304 | 0.22304 | 0.0 | 20.27 Comm | 0.049631 | 0.049631 | 0.049631 | 0.0 | 4.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.04 Other | | 0.08672 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87594 -3575.2814 -3575.2814 2025.8344 382.47099 292.87603 5402.1561 -3575.2814 0 87600 -3575.2861 -3575.2861 -788.77214 -685.82608 -785.05989 -895.43044 -3575.2861 0 87700 -3575.2886 -3575.2886 80.907643 -23.395704 -21.37027 287.4889 -3575.2886 0 87800 -3575.2886 -3575.2886 -3.141245 -3.3295624 -3.8091113 -2.2850614 -3575.2886 0 87900 -3575.2886 -3575.2886 -0.22963349 -0.39022056 -0.93830146 0.63962155 -3575.2886 0 88000 -3575.2886 -3575.2886 -1.6201213 0.72118626 -5.5557552 -0.025795038 -3575.2886 0 88100 -3575.2886 -3575.2886 0.17062293 -0.36447065 0.60235277 0.27398667 -3575.2886 0 88153 -3575.2886 -3575.2886 0.057199623 -0.066650555 0.43457298 -0.19632355 -3575.2886 0 Loop time of 1.50202 on 1 procs for 559 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 = -3575.28136116 -3575.28863688 -3575.28863688 Force two-norm initial, final = 6.00262 0.000533966 Force max component initial, final = 5.70392 0.000458888 Final line search alpha, max atom move = 1 0.000458888 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0577 | 1.0577 | 1.0577 | 0.0 | 70.42 Neigh | 0.26278 | 0.26278 | 0.26278 | 0.0 | 17.49 Comm | 0.048544 | 0.048544 | 0.048544 | 0.0 | 3.23 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.1322 | | | 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: 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 = 184 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88153 -3574.7323 -3574.7323 2570.0656 -8857.7376 9602.0066 6965.9279 -3574.7323 0 88200 -3574.7458 -3574.7458 -81.009187 -110.98825 -92.637867 -39.401446 -3574.7458 0 88300 -3574.7466 -3574.7466 -6.3906485 1.4656308 -4.5384855 -16.099091 -3574.7466 0 88400 -3574.7466 -3574.7466 6.309068 8.7561394 14.810221 -4.6391566 -3574.7466 0 88500 -3574.7466 -3574.7466 1.7629751 4.4498841 4.1433933 -3.3043521 -3574.7466 0 88600 -3574.7466 -3574.7466 -0.76337592 0.58839151 0.53657958 -3.4150989 -3574.7466 0 88700 -3574.7466 -3574.7466 -0.12973833 0.046510295 -0.51779297 0.082067686 -3574.7466 0 88800 -3574.7466 -3574.7466 -0.54696797 -0.57429669 -0.38588861 -0.68071862 -3574.7466 0 88900 -3574.7466 -3574.7466 -0.05939307 -0.050397451 -0.087839625 -0.039942133 -3574.7466 0 89000 -3574.7466 -3574.7466 -6.8801265e-08 1.7396591e-06 1.0944901e-06 -3.040553e-06 -3574.7466 0 89100 -3574.7466 -3574.7466 -5.0900353e-07 -5.6775738e-08 -7.2250248e-07 -7.4773237e-07 -3574.7466 0 89199 -3574.7466 -3574.7466 1.8594932e-08 1.9847452e-08 3.6154371e-08 -2.1702693e-10 -3574.7466 0 Loop time of 3.18564 on 1 procs for 1046 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 = -3574.73225853 -3574.74656719 -3574.74656719 Force two-norm initial, final = 15.8034 8.53735e-11 Force max component initial, final = 10.1391 3.81712e-11 Final line search alpha, max atom move = 1 3.81712e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4921 | 2.4921 | 2.4921 | 0.0 | 78.23 Neigh | 0.23588 | 0.23588 | 0.23588 | 0.0 | 7.40 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 3.61 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.04 Other | | 0.3411 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 89199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89199 -3573.6535 -3573.6535 5400.4294 -7580.3363 9833.2954 13948.329 -3573.6535 0 89200 -3573.6575 -3573.6575 -4636.964 -6456.2721 -2795.8832 -4658.7367 -3573.6575 0 89300 -3573.6999 -3573.6999 15.827051 85.462834 -101.91132 63.929635 -3573.6999 0 89400 -3573.7002 -3573.7002 -6.1437235 21.872286 -3.7673414 -36.536115 -3573.7002 0 89500 -3573.7002 -3573.7002 5.4714731 6.0965103 16.330347 -6.0124376 -3573.7002 0 89600 -3573.7003 -3573.7003 -2.4223268 -12.097119 1.4923411 3.3377976 -3573.7003 0 89700 -3573.7003 -3573.7003 -0.052711719 0.045445565 -0.19714241 -0.0064383173 -3573.7003 0 89800 -3573.7003 -3573.7003 -0.081224995 -0.13781397 -0.028000455 -0.077860562 -3573.7003 0 89900 -3573.7003 -3573.7003 0.0092649936 -0.0035211438 0.012558816 0.018757308 -3573.7003 0 90000 -3573.7003 -3573.7003 -1.1589219e-05 -1.0495131e-05 -1.153743e-05 -1.2735095e-05 -3573.7003 0 90100 -3573.7003 -3573.7003 9.5952015e-07 9.5196541e-07 1.3881991e-06 5.3839595e-07 -3573.7003 0 90174 -3573.7003 -3573.7003 -4.7924138e-07 -4.902207e-07 -4.1242275e-07 -5.350807e-07 -3573.7003 0 Loop time of 2.62747 on 1 procs for 975 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 = -3573.65346419 -3573.70025206 -3573.70025206 Force two-norm initial, final = 20.2359 9.50198e-10 Force max component initial, final = 14.7299 5.65036e-10 Final line search alpha, max atom move = 1 5.65036e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9576 | 1.9576 | 1.9576 | 0.0 | 74.51 Neigh | 0.32763 | 0.32763 | 0.32763 | 0.0 | 12.47 Comm | 0.091174 | 0.091174 | 0.091174 | 0.0 | 3.47 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.05 Other | | 0.2496 | | | 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: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 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 : 90174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90174 -3572.3921 -3572.3921 6470.7899 -6375.3069 8814.2357 16973.441 -3572.3921 0 90200 -3572.4515 -3572.4515 -1202.287 -2297.9008 -1004.0405 -304.91961 -3572.4515 0 90300 -3572.4574 -3572.4574 -445.41958 -713.36261 -509.39572 -113.50043 -3572.4574 0 90400 -3572.4575 -3572.4575 -2.2131361 -2.9706644 0.87631013 -4.5450542 -3572.4575 0 90500 -3572.4576 -3572.4576 -33.547682 -67.088816 -22.569683 -10.984548 -3572.4576 0 90600 -3572.4576 -3572.4576 0.18745085 -0.67917121 1.1516145 0.089909252 -3572.4576 0 90700 -3572.4576 -3572.4576 -1.1697636 -0.074654049 -1.8759778 -1.5586589 -3572.4576 0 90800 -3572.4576 -3572.4576 -0.24373594 0.04688537 -1.1312154 0.3531222 -3572.4576 0 90900 -3572.4576 -3572.4576 -1.5925116 -0.90373363 -2.0597279 -1.8140732 -3572.4576 0 90972 -3572.4576 -3572.4576 -0.1050967 -0.10733155 -0.084653963 -0.12330459 -3572.4576 0 Loop time of 2.48071 on 1 procs for 798 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 = -3572.39213605 -3572.4575527 -3572.4575527 Force two-norm initial, final = 21.9797 0.000197109 Force max component initial, final = 17.928 0.000130232 Final line search alpha, max atom move = 1 0.000130232 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7489 | 1.7489 | 1.7489 | 0.0 | 70.50 Neigh | 0.44754 | 0.44754 | 0.44754 | 0.0 | 18.04 Comm | 0.086173 | 0.086173 | 0.086173 | 0.0 | 3.47 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.04 Other | | 0.197 | | | 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 254 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 : 90972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90972 -3571.1787 -3571.1787 6339.1438 -5132.7 7467.5927 16682.539 -3571.1787 0 91000 -3571.237 -3571.237 173.24675 367.11536 27.163202 125.46168 -3571.237 0 91100 -3571.2411 -3571.2411 63.277412 172.96663 14.132582 2.7330263 -3571.2411 0 91200 -3571.2412 -3571.2412 24.125258 66.150496 -19.421697 25.646976 -3571.2412 0 91300 -3571.2412 -3571.2412 -0.59927567 -2.2700246 9.1800695 -8.7078719 -3571.2412 0 91400 -3571.2412 -3571.2412 -0.201295 -2.288756 3.4556766 -1.7708056 -3571.2412 0 91500 -3571.2412 -3571.2412 0.20212416 0.62364751 -0.21136734 0.19409231 -3571.2412 0 91600 -3571.2412 -3571.2412 0.53073818 2.3680338 0.58811514 -1.3639344 -3571.2412 0 91700 -3571.2412 -3571.2412 -0.0028535539 -0.0086142731 0.0071846402 -0.0071310289 -3571.2412 0 91800 -3571.2412 -3571.2412 -0.00067014836 -0.00021054182 -0.0011159039 -0.00068399932 -3571.2412 0 91900 -3571.2412 -3571.2412 4.8716026e-06 6.8713499e-06 8.5635637e-06 -8.2010567e-07 -3571.2412 0 91994 -3571.2412 -3571.2412 -2.1392093e-07 -3.0787896e-07 -5.1572845e-07 1.8184461e-07 -3571.2412 0 Loop time of 2.17508 on 1 procs for 1022 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 = -3571.17867669 -3571.24119587 -3571.24119587 Force two-norm initial, final = 20.7562 6.84366e-10 Force max component initial, final = 17.6249 5.44944e-10 Final line search alpha, max atom move = 1 5.44944e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 76.28 Neigh | 0.23032 | 0.23032 | 0.23032 | 0.0 | 10.59 Comm | 0.087871 | 0.087871 | 0.087871 | 0.0 | 4.04 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.05 Other | | 0.1964 | | | 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: 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 = 222 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91994 -3570.1462 -3570.1462 5267.1442 -4025.821 5744.9452 14082.308 -3570.1462 0 92000 -3570.1767 -3570.1767 -370.19448 -3574.5631 4768.6028 -2304.6231 -3570.1767 0 92100 -3570.1919 -3570.1919 -58.078996 56.635075 -11.159858 -219.7122 -3570.1919 0 92200 -3570.192 -3570.192 35.193181 1.990645 24.771755 78.817143 -3570.192 0 92300 -3570.1921 -3570.1921 -23.112583 8.8087203 -48.532244 -29.614226 -3570.1921 0 92400 -3570.1921 -3570.1921 -4.3481101 -2.820789 -9.4613527 -0.76218848 -3570.1921 0 92500 -3570.1921 -3570.1921 0.5814879 0.21516306 0.0011928334 1.5281078 -3570.1921 0 92600 -3570.1921 -3570.1921 -0.03830362 -0.080524826 0.011342062 -0.045728097 -3570.1921 0 92629 -3570.1921 -3570.1921 0.00025647902 -0.0022112868 0.0014153754 0.0015653485 -3570.1921 0 Loop time of 1.35863 on 1 procs for 635 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 = -3570.1461788 -3570.19205404 -3570.19205404 Force two-norm initial, final = 17.2454 4.3354e-06 Force max component initial, final = 14.8813 2.33742e-06 Final line search alpha, max atom move = 1 2.33742e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93265 | 0.93265 | 0.93265 | 0.0 | 68.65 Neigh | 0.24126 | 0.24126 | 0.24126 | 0.0 | 17.76 Comm | 0.064291 | 0.064291 | 0.064291 | 0.0 | 4.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.1196 | | | 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: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 229 Dangerous builds = 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 : 92629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92629 -3569.3627 -3569.3627 4073.4746 -2703.5509 4138.2502 10785.725 -3569.3627 0 92700 -3569.3888 -3569.3888 58.421054 -52.551613 425.93577 -198.12099 -3569.3888 0 92800 -3569.3896 -3569.3896 -3.8171798 -1.97369 -16.283788 6.8059387 -3569.3896 0 92900 -3569.3896 -3569.3896 3.5276277 23.132121 5.5501128 -18.099351 -3569.3896 0 93000 -3569.3896 -3569.3896 8.0079501 16.704118 5.5039159 1.8158164 -3569.3896 0 93100 -3569.3896 -3569.3896 0.29027811 0.54980844 -0.66982561 0.99085149 -3569.3896 0 93200 -3569.3896 -3569.3896 -0.0039023685 -0.069084737 -0.016410608 0.073788239 -3569.3896 0 93300 -3569.3896 -3569.3896 -0.017866435 -0.10035785 0.016963582 0.029794965 -3569.3896 0 93400 -3569.3896 -3569.3896 0.0012226278 0.0094266398 0.0032462337 -0.00900499 -3569.3896 0 93500 -3569.3896 -3569.3896 2.6934631e-06 3.4015653e-05 1.5643958e-05 -4.1579221e-05 -3569.3896 0 93587 -3569.3896 -3569.3896 -4.7803563e-08 1.3936103e-07 -3.0618191e-07 2.3410194e-08 -3569.3896 0 Loop time of 2.69966 on 1 procs for 958 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 = -3569.36268175 -3569.38957041 -3569.38957041 Force two-norm initial, final = 13.0146 5.02966e-10 Force max component initial, final = 11.4 3.23661e-10 Final line search alpha, max atom move = 1 3.23661e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0564 | 2.0564 | 2.0564 | 0.0 | 76.17 Neigh | 0.30983 | 0.30983 | 0.30983 | 0.0 | 11.48 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 3.85 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.04 Other | | 0.2282 | | | 8.45 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 256 Dangerous builds = 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 : 93587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93587 -3568.8698 -3568.8698 2681.3356 -1693.2317 2745.6282 6991.6102 -3568.8698 0 93600 -3568.8787 -3568.8787 316.78852 62.245453 608.04129 280.07883 -3568.8787 0 93700 -3568.8808 -3568.8808 -82.175038 -169.32133 -147.07836 69.874572 -3568.8808 0 93800 -3568.8809 -3568.8809 15.275345 33.931778 3.9667397 7.9275183 -3568.8809 0 93900 -3568.8809 -3568.8809 -2.0285148 -2.9203573 -0.58381355 -2.5813736 -3568.8809 0 94000 -3568.8809 -3568.8809 2.6927345 2.0721913 3.1908097 2.8152025 -3568.8809 0 94032 -3568.8809 -3568.8809 -0.014346506 0.38030495 -0.21348546 -0.20985901 -3568.8809 0 Loop time of 1.28611 on 1 procs for 445 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 = -3568.86979823 -3568.88090492 -3568.88090492 Force two-norm initial, final = 8.43357 0.000584024 Force max component initial, final = 7.39094 0.000402082 Final line search alpha, max atom move = 1 0.000402082 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77441 | 0.77441 | 0.77441 | 0.0 | 60.21 Neigh | 0.33107 | 0.33107 | 0.33107 | 0.0 | 25.74 Comm | 0.041781 | 0.041781 | 0.041781 | 0.0 | 3.25 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.04 Other | | 0.1383 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 198 Dangerous builds = 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 : 94032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94032 -3568.6834 -3568.6834 931.1643 -751.00067 934.38074 2610.1128 -3568.6834 0 94100 -3568.685 -3568.685 20.081106 19.296527 -15.26811 56.2149 -3568.685 0 94200 -3568.685 -3568.685 -3.621415 -3.3116646 -6.4149365 -1.137644 -3568.685 0 94300 -3568.685 -3568.685 0.058914305 -0.067826536 -0.12884322 0.37341267 -3568.685 0 94400 -3568.685 -3568.685 -0.21456442 -0.08846307 -0.016082036 -0.53914815 -3568.685 0 94500 -3568.685 -3568.685 0.0027991943 0.021063028 -0.018757843 0.0060923972 -3568.685 0 94600 -3568.685 -3568.685 0.0015344513 0.00037877384 0.005214472 -0.00098989209 -3568.685 0 94700 -3568.685 -3568.685 0.0007308054 0.00047029577 0.0009121953 0.00080992512 -3568.685 0 94800 -3568.685 -3568.685 4.0421016e-07 -3.8006714e-07 1.2367448e-06 3.5595277e-07 -3568.685 0 94900 -3568.685 -3568.685 4.0424703e-08 8.212932e-08 1.6232951e-08 2.2911837e-08 -3568.685 0 94942 -3568.685 -3568.685 4.2641373e-08 6.2971047e-08 5.1038834e-08 1.3914239e-08 -3568.685 0 Loop time of 1.9712 on 1 procs for 910 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 = -3568.68339386 -3568.68504436 -3568.68504436 Force two-norm initial, final = 3.15429 1.55004e-10 Force max component initial, final = 2.75948 6.65782e-11 Final line search alpha, max atom move = 1 6.65782e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.574 | 1.574 | 1.574 | 0.0 | 79.85 Neigh | 0.11522 | 0.11522 | 0.11522 | 0.0 | 5.85 Comm | 0.073479 | 0.073479 | 0.073479 | 0.0 | 3.73 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.06 Other | | 0.2071 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 94942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94942 -3568.8064 -3568.8064 -627.00685 270.99889 -576.85316 -1575.1663 -3568.8064 0 95000 -3568.807 -3568.807 41.577483 54.460533 21.984678 48.287237 -3568.807 0 95100 -3568.807 -3568.807 0.84623518 -2.241059 2.9245638 1.8552007 -3568.807 0 95200 -3568.807 -3568.807 1.4064966 -2.6129324 2.6360008 4.1964214 -3568.807 0 95300 -3568.807 -3568.807 -0.048131859 0.35813263 0.1347813 -0.6373095 -3568.807 0 95400 -3568.807 -3568.807 -0.046578596 -0.026491455 -0.085808034 -0.0274363 -3568.807 0 95500 -3568.807 -3568.807 -0.021439838 -0.015684656 -0.027284663 -0.021350195 -3568.807 0 95600 -3568.807 -3568.807 -0.0010762108 -0.00097340763 -0.00070199346 -0.0015532312 -3568.807 0 95700 -3568.807 -3568.807 -4.520698e-06 -3.659134e-05 4.6830878e-05 -2.3801632e-05 -3568.807 0 95719 -3568.807 -3568.807 -6.1467995e-06 -1.0221857e-05 -8.5136338e-06 2.9509232e-07 -3568.807 0 Loop time of 1.84063 on 1 procs for 777 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 = -3568.80642063 -3568.80698858 -3568.80698858 Force two-norm initial, final = 1.86152 1.85725e-08 Force max component initial, final = 1.66537 1.08069e-08 Final line search alpha, max atom move = 1 1.08069e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 77.13 Neigh | 0.14007 | 0.14007 | 0.14007 | 0.0 | 7.61 Comm | 0.068689 | 0.068689 | 0.068689 | 0.0 | 3.73 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.2111 | | | 11.47 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: 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 : 95719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95719 -3569.2361 -3569.2361 -2128.6696 1354.1781 -2057.7893 -5682.3975 -3569.2361 0 95800 -3569.2436 -3569.2436 85.579974 208.6307 -46.010198 94.119419 -3569.2436 0 95900 -3569.2437 -3569.2437 10.729413 -4.5453863 27.85783 8.8757964 -3569.2437 0 96000 -3569.2437 -3569.2437 -7.4912113 -5.3026441 -8.8460874 -8.3249025 -3569.2437 0 96100 -3569.2437 -3569.2437 4.6461088 5.6547168 3.9067066 4.3769029 -3569.2437 0 96200 -3569.2437 -3569.2437 0.88141073 0.24974181 1.041671 1.3528194 -3569.2437 0 96300 -3569.2437 -3569.2437 0.32033418 0.057067115 0.60599872 0.29793669 -3569.2437 0 96368 -3569.2437 -3569.2437 0.87515218 0.27761078 1.2615448 1.086301 -3569.2437 0 Loop time of 1.45159 on 1 procs for 649 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 = -3569.23609485 -3569.24370241 -3569.24370241 Force two-norm initial, final = 6.78533 0.00194701 Force max component initial, final = 6.00767 0.00133366 Final line search alpha, max atom move = 1 0.00133366 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 72.70 Neigh | 0.24704 | 0.24704 | 0.24704 | 0.0 | 17.02 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 3.16 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.1025 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 174 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96368 -3569.959 -3569.959 -3455.6196 2488.868 -3507.5087 -9348.2181 -3569.959 0 96400 -3569.9783 -3569.9783 -975.67542 -709.75974 -147.04629 -2070.2202 -3569.9783 0 96500 -3569.9803 -3569.9803 19.656319 2.1744429 49.435859 7.3586559 -3569.9803 0 96600 -3569.9803 -3569.9803 -2.4060033 -3.1833276 -2.2237471 -1.8109353 -3569.9803 0 96700 -3569.9803 -3569.9803 0.16995565 5.9535603 -1.9209471 -3.5227463 -3569.9803 0 96800 -3569.9803 -3569.9803 0.51225963 1.0214645 1.1271118 -0.61179735 -3569.9803 0 96900 -3569.9803 -3569.9803 -0.25626836 -0.18802624 -0.35811938 -0.22265945 -3569.9803 0 97000 -3569.9803 -3569.9803 -0.5134756 -0.079341264 -0.074280462 -1.3868051 -3569.9803 0 97100 -3569.9803 -3569.9803 0.03626856 -0.0447199 0.16816363 -0.014638051 -3569.9803 0 97200 -3569.9803 -3569.9803 0.0036221501 -0.0074534963 0.023347301 -0.0050273542 -3569.9803 0 97300 -3569.9803 -3569.9803 -4.3470907e-05 -2.2964409e-05 -3.6514636e-05 -7.0933676e-05 -3569.9803 0 97400 -3569.9803 -3569.9803 7.4770844e-07 6.176286e-07 9.8443478e-07 6.4106196e-07 -3569.9803 0 97500 -3569.9803 -3569.9803 5.8953821e-08 6.8744962e-08 -2.447202e-08 1.3258852e-07 -3569.9803 0 97524 -3569.9803 -3569.9803 -2.9176543e-08 -2.2623468e-08 -3.2653718e-08 -3.2252443e-08 -3569.9803 0 Loop time of 2.8557 on 1 procs for 1156 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 = -3569.95898452 -3569.98032382 -3569.98032382 Force two-norm initial, final = 11.2762 6.76719e-11 Force max component initial, final = 9.88246 3.45158e-11 Final line search alpha, max atom move = 1 3.45158e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 76.89 Neigh | 0.22402 | 0.22402 | 0.22402 | 0.0 | 7.84 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 4.66 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.05 Other | | 0.3011 | | | 10.54 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: 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 = 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 : 97524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97524 -3570.9424 -3570.9424 -4628.7224 3406.2343 -4886.558 -12405.844 -3570.9424 0 97600 -3570.9805 -3570.9805 -59.003322 88.164064 25.239282 -290.41331 -3570.9805 0 97700 -3570.9812 -3570.9812 -11.541455 -9.9660193 -41.569205 16.910857 -3570.9812 0 97800 -3570.9812 -3570.9812 0.67649351 -0.65796445 2.3510986 0.33634644 -3570.9812 0 97900 -3570.9812 -3570.9812 -6.9673522 -21.4232 -3.1532402 3.6743838 -3570.9812 0 98000 -3570.9812 -3570.9812 0.5008259 0.99068638 -0.53410726 1.0458986 -3570.9812 0 98100 -3570.9812 -3570.9812 0.23048379 -0.68691498 1.0236849 0.35468148 -3570.9812 0 98120 -3570.9812 -3570.9812 0.16004723 0.44820153 0.018039072 0.01390108 -3570.9812 0 Loop time of 1.39131 on 1 procs for 596 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 = -3570.94235472 -3570.9811811 -3570.9811811 Force two-norm initial, final = 15.0837 0.000546247 Force max component initial, final = 13.1129 0.000473621 Final line search alpha, max atom move = 1 0.000473621 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92104 | 0.92104 | 0.92104 | 0.0 | 66.20 Neigh | 0.31993 | 0.31993 | 0.31993 | 0.0 | 22.99 Comm | 0.046011 | 0.046011 | 0.046011 | 0.0 | 3.31 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.1035 | | | 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: 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 = 263 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 : 98120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98120 -3572.1196 -3572.1196 -5446.4968 4506.4503 -6255.7311 -14590.21 -3572.1196 0 98200 -3572.1736 -3572.1736 -242.96792 315.82764 -1039.3489 -5.3824731 -3572.1736 0 98300 -3572.1744 -3572.1744 -10.274075 -18.728489 -0.23823748 -11.855499 -3572.1744 0 98400 -3572.1745 -3572.1745 -3.6745865 -10.902878 4.0603617 -4.1812429 -3572.1745 0 98500 -3572.1745 -3572.1745 -1.5107612 -0.50797884 -1.7281079 -2.2961969 -3572.1745 0 98600 -3572.1745 -3572.1745 0.20468198 3.379169 -1.0218321 -1.743291 -3572.1745 0 98700 -3572.1745 -3572.1745 -0.085526663 -0.042575415 -0.15727352 -0.056731056 -3572.1745 0 98800 -3572.1745 -3572.1745 -0.045051617 -0.036455897 -0.014545869 -0.084153086 -3572.1745 0 98900 -3572.1745 -3572.1745 0.006476842 0.0037487068 0.0069890229 0.0086927963 -3572.1745 0 99000 -3572.1745 -3572.1745 0.030969251 0.04072272 0.016643563 0.035541469 -3572.1745 0 99100 -3572.1745 -3572.1745 -3.4885666e-05 0.00049620952 0.00055081721 -0.0011516837 -3572.1745 0 99103 -3572.1745 -3572.1745 0.00016728179 0.0010565845 -0.0003794148 -0.00017532437 -3572.1745 0 Loop time of 2.248 on 1 procs for 983 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 = -3572.11957461 -3572.17445762 -3572.17445762 Force two-norm initial, final = 18.0677 1.73447e-06 Force max component initial, final = 15.4189 1.11621e-06 Final line search alpha, max atom move = 1 1.11621e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 76.69 Neigh | 0.23707 | 0.23707 | 0.23707 | 0.0 | 10.55 Comm | 0.081669 | 0.081669 | 0.081669 | 0.0 | 3.63 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.05 Other | | 0.2039 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 224 Dangerous builds = 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 : 99103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99103 -3573.3765 -3573.3765 -5948.369 5503.7287 -7539.5769 -15809.259 -3573.3765 0 99200 -3573.4384 -3573.4384 168.88464 -968.43215 1084.0019 391.08418 -3573.4384 0 99300 -3573.439 -3573.439 -3.6223728 -12.036152 -4.3606229 5.5296563 -3573.439 0 99400 -3573.439 -3573.439 -11.448181 -17.960239 -4.1906639 -12.193641 -3573.439 0 99500 -3573.439 -3573.439 0.22516396 -2.4474136 1.3127624 1.8101431 -3573.439 0 99600 -3573.439 -3573.439 1.3867508 -2.1400473 7.5024514 -1.2021517 -3573.439 0 99700 -3573.439 -3573.439 -0.017155524 -0.088604864 0.023526811 0.013611482 -3573.439 0 99800 -3573.439 -3573.439 -0.014445878 -0.0089300762 -0.020696436 -0.013711121 -3573.439 0 99866 -3573.439 -3573.439 8.1698366e-06 0.0012226247 -0.0021983402 0.0010002249 -3573.439 0 Loop time of 1.60859 on 1 procs for 763 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 = -3573.37650937 -3573.43904798 -3573.43904798 Force two-norm initial, final = 20.0298 2.87301e-06 Force max component initial, final = 16.7034 2.32238e-06 Final line search alpha, max atom move = 1 2.32238e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 70.29 Neigh | 0.30127 | 0.30127 | 0.30127 | 0.0 | 18.73 Comm | 0.054647 | 0.054647 | 0.054647 | 0.0 | 3.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1211 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 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 : 99866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99866 -3574.5221 -3574.5221 -5112.7652 6874.899 -8559.5829 -13653.612 -3574.5221 0 99900 -3574.5662 -3574.5662 499.67285 503.9534 399.25332 595.81183 -3574.5662 0 100000 -3574.5722 -3574.5722 -27.181444 123.5944 -231.07288 25.934147 -3574.5722 0 100100 -3574.5722 -3574.5722 44.656671 74.500895 11.364649 48.104468 -3574.5722 0 100200 -3574.5723 -3574.5723 -1.4300395 -0.75384678 1.4496318 -4.9859037 -3574.5723 0 100300 -3574.5723 -3574.5723 0.70579725 3.6282474 -0.12919187 -1.3816638 -3574.5723 0 100400 -3574.5723 -3574.5723 1.5366007 2.4469242 0.79432504 1.368553 -3574.5723 0 100457 -3574.5723 -3574.5723 0.21870633 -0.27435616 0.94384021 -0.013365049 -3574.5723 0 Loop time of 1.31185 on 1 procs for 591 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 = -3574.52207539 -3574.57225719 -3574.57225719 Force two-norm initial, final = 19.0416 0.00112396 Force max component initial, final = 14.4224 0.000996952 Final line search alpha, max atom move = 1 0.000996952 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88862 | 0.88862 | 0.88862 | 0.0 | 67.74 Neigh | 0.27582 | 0.27582 | 0.27582 | 0.0 | 21.03 Comm | 0.048528 | 0.048528 | 0.048528 | 0.0 | 3.70 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.09809 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 231 Dangerous builds = 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 : 100457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100457 -3575.2653 -3575.2653 -3217.7301 8173.9933 -9127.2414 -8699.9423 -3575.2653 0 100500 -3575.286 -3575.286 -238.54363 305.22988 319.94254 -1340.8033 -3575.286 0 100600 -3575.2872 -3575.2872 -11.195339 -1.553127 -27.273796 -4.7590953 -3575.2872 0 100700 -3575.2872 -3575.2872 3.3038539 17.92525 -12.448453 4.4347645 -3575.2872 0 100800 -3575.2872 -3575.2872 -1.3482859 -1.7732481 -1.1687286 -1.1028809 -3575.2872 0 100900 -3575.2872 -3575.2872 -0.10035571 -0.50091939 0.22100821 -0.021155962 -3575.2872 0 101000 -3575.2872 -3575.2872 -0.00089787801 0.041544032 -0.079499876 0.03526221 -3575.2872 0 101100 -3575.2872 -3575.2872 -0.0015690607 -0.001074967 -0.0026187831 -0.001013432 -3575.2872 0 101200 -3575.2872 -3575.2872 1.2500961e-06 -5.4810504e-05 9.369995e-06 4.9190798e-05 -3575.2872 0 101263 -3575.2872 -3575.2872 6.9501038e-09 2.678712e-07 -2.7358607e-07 2.6565177e-08 -3575.2872 0 Loop time of 1.54211 on 1 procs for 806 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.26532017 -3575.28719369 -3575.28719369 Force two-norm initial, final = 16.1283 6.23015e-10 Force max component initial, final = 9.63926 2.88963e-10 Final line search alpha, max atom move = 1 2.88963e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 73.72 Neigh | 0.22171 | 0.22171 | 0.22171 | 0.0 | 14.38 Comm | 0.05575 | 0.05575 | 0.05575 | 0.0 | 3.62 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1268 | | | 8.22 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: 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 = 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 : 101263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101263 -3575.2623 -3575.2623 134.49613 9176.4133 -9023.0089 250.08404 -3575.2623 0 101300 -3575.2648 -3575.2648 -8.1804963 -29.057105 -14.276832 18.792448 -3575.2648 0 101400 -3575.2648 -3575.2648 -1.3607047 -0.83776097 -1.9461205 -1.2982326 -3575.2648 0 101500 -3575.2648 -3575.2648 0.0068977003 0.021999905 0.0062259167 -0.007532721 -3575.2648 0 101600 -3575.2648 -3575.2648 -0.0049849791 0.011185554 -0.034015007 0.0078745159 -3575.2648 0 101700 -3575.2648 -3575.2648 -0.00070978259 -0.00038509273 -0.00077127679 -0.00097297824 -3575.2648 0 101800 -3575.2648 -3575.2648 -4.5441138e-06 -5.1614026e-06 -2.4581143e-06 -6.0128245e-06 -3575.2648 0 101900 -3575.2648 -3575.2648 2.4551025e-06 4.259255e-06 -1.511965e-06 4.6180175e-06 -3575.2648 0 101913 -3575.2648 -3575.2648 -8.8383313e-07 -2.3001006e-07 -1.8872424e-06 -5.3424696e-07 -3575.2648 0 Loop time of 1.89061 on 1 procs for 650 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 = -3575.26227165 -3575.26478421 -3575.26478421 Force two-norm initial, final = 13.5925 2.12983e-09 Force max component initial, final = 9.69 1.99339e-09 Final line search alpha, max atom move = 1 1.99339e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 80.85 Neigh | 0.041965 | 0.041965 | 0.041965 | 0.0 | 2.22 Comm | 0.057503 | 0.057503 | 0.057503 | 0.0 | 3.04 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0036573 | 0.0036573 | 0.0036573 | 0.0 | 0.19 Other | | 0.2587 | | | 13.68 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: 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 = 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 : 101913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101913 -3574.2448 -3574.2448 4756.1556 9605.7018 -8061.0371 12723.802 -3574.2448 0 102000 -3574.2851 -3574.2851 -181.94803 -355.51602 -43.910002 -146.41807 -3574.2851 0 102100 -3574.2855 -3574.2855 -32.790693 -33.216903 -20.464245 -44.690931 -3574.2855 0 102200 -3574.2855 -3574.2855 -2.7581929 -25.926017 14.529417 3.1220215 -3574.2855 0 102300 -3574.2855 -3574.2855 0.5403249 1.8459513 1.6335545 -1.8585312 -3574.2855 0 102400 -3574.2855 -3574.2855 -0.35423249 -0.050937141 -0.40902663 -0.60273371 -3574.2855 0 102500 -3574.2855 -3574.2855 0.19625768 0.30429209 -0.16363674 0.44811768 -3574.2855 0 102600 -3574.2855 -3574.2855 0.21882883 0.51796504 -0.22572567 0.36424711 -3574.2855 0 102700 -3574.2855 -3574.2855 0.0039979899 0.0054120641 0.0032467218 0.0033351838 -3574.2855 0 102800 -3574.2855 -3574.2855 6.4970769e-05 9.1900667e-05 2.1085686e-05 8.1925955e-05 -3574.2855 0 102900 -3574.2855 -3574.2855 6.0952163e-06 1.5572213e-05 1.60746e-06 1.105976e-06 -3574.2855 0 103000 -3574.2855 -3574.2855 4.4276054e-06 6.7372219e-06 1.951306e-06 4.5942884e-06 -3574.2855 0 103100 -3574.2855 -3574.2855 -2.6780121e-08 -1.0760409e-07 2.8478482e-07 -2.575211e-07 -3574.2855 0 103110 -3574.2855 -3574.2855 1.4633154e-07 1.245794e-07 -4.349579e-08 3.57911e-07 -3574.2855 0 Loop time of 2.31812 on 1 procs for 1197 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 = -3574.24483639 -3574.28554303 -3574.28554303 Force two-norm initial, final = 19.3313 4.03928e-10 Force max component initial, final = 13.436 3.77924e-10 Final line search alpha, max atom move = 1 3.77924e-10 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7609 | 1.7609 | 1.7609 | 0.0 | 75.96 Neigh | 0.23735 | 0.23735 | 0.23735 | 0.0 | 10.24 Comm | 0.093714 | 0.093714 | 0.093714 | 0.0 | 4.04 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.06 Other | | 0.2244 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 202 Dangerous builds = 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 : 103110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103110 -3572.2075 -3572.2075 9611.7513 8933.0486 -6468.7566 26370.962 -3572.2075 0 103200 -3572.3634 -3572.3634 -19.069724 696.31937 -816.09355 62.565 -3572.3634 0 103300 -3572.3648 -3572.3648 -4.3988583 -5.3075509 -5.6655417 -2.2234825 -3572.3648 0 103400 -3572.3649 -3572.3649 9.6539015 -6.2518996 4.3292649 30.884339 -3572.3649 0 103500 -3572.3649 -3572.3649 0.013966636 -0.25614302 0.34800431 -0.049961384 -3572.3649 0 103600 -3572.3649 -3572.3649 -2.1516847 -0.85341011 -0.17000842 -5.4316354 -3572.3649 0 103676 -3572.3649 -3572.3649 0.081245526 0.039835328 0.1359012 0.068000049 -3572.3649 0 Loop time of 1.71847 on 1 procs for 566 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 = -3572.20745985 -3572.36489948 -3572.36489948 Force two-norm initial, final = 31.4189 0.000192907 Force max component initial, final = 27.8517 0.000143608 Final line search alpha, max atom move = 1 0.000143608 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 67.23 Neigh | 0.34575 | 0.34575 | 0.34575 | 0.0 | 20.12 Comm | 0.06323 | 0.06323 | 0.06323 | 0.0 | 3.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.04 Other | | 0.1533 | | | 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 = 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 : 103676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103676 -3569.4533 -3569.4533 13517.022 7303.8461 -4612.4268 37859.648 -3569.4533 0 103700 -3569.728 -3569.728 -3271.3387 -1325.4124 -3743.2839 -4745.3198 -3569.728 0 103800 -3569.7556 -3569.7556 89.330764 42.872146 64.601235 160.51891 -3569.7556 0 103900 -3569.7566 -3569.7566 14.247462 -0.015080882 15.693499 27.063967 -3569.7566 0 104000 -3569.7566 -3569.7566 21.817715 25.564342 14.802013 25.086789 -3569.7566 0 104100 -3569.7566 -3569.7566 6.0144173 19.03765 0.16315618 -1.1575541 -3569.7566 0 104200 -3569.7566 -3569.7566 -3.4807921 -5.8349536 -4.4337574 -0.17366534 -3569.7566 0 104300 -3569.7566 -3569.7566 -0.62312443 -0.45652456 -2.1867019 0.77385314 -3569.7566 0 104400 -3569.7566 -3569.7566 -0.27670102 -0.75450516 0.40262442 -0.47822232 -3569.7566 0 104500 -3569.7566 -3569.7566 0.011227893 -0.13553532 0.12941039 0.039808609 -3569.7566 0 104600 -3569.7566 -3569.7566 -0.013731886 -0.075401179 -0.019216113 0.053421634 -3569.7566 0 104700 -3569.7566 -3569.7566 0.017631902 0.046494695 0.033553365 -0.027152354 -3569.7566 0 104800 -3569.7566 -3569.7566 -0.00053859019 -0.0027738814 0.0012130227 -5.4911815e-05 -3569.7566 0 104900 -3569.7566 -3569.7566 -0.00011358808 -0.00050243932 0.00021318527 -5.1510192e-05 -3569.7566 0 105000 -3569.7566 -3569.7566 -1.9103678e-05 -0.00012226651 5.0350272e-05 1.4605202e-05 -3569.7566 0 105100 -3569.7566 -3569.7566 9.9839608e-05 0.00024228441 -3.8905276e-05 9.6139692e-05 -3569.7566 0 105200 -3569.7566 -3569.7566 3.4959415e-07 7.0843097e-09 9.3652238e-07 1.0517575e-07 -3569.7566 0 105300 -3569.7566 -3569.7566 2.6231264e-08 4.360648e-08 4.2493391e-08 -7.4060795e-09 -3569.7566 0 105305 -3569.7566 -3569.7566 4.9513114e-08 5.9254086e-08 7.1183731e-08 1.8101526e-08 -3569.7566 0 Loop time of 5.26184 on 1 procs for 1629 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 = -3569.45332679 -3569.75664839 -3569.75664839 Force two-norm initial, final = 42.8482 1.31211e-10 Force max component initial, final = 39.9993 7.52504e-11 Final line search alpha, max atom move = 1 7.52504e-11 Iterations, force evaluations = 1629 3258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8537 | 3.8537 | 3.8537 | 0.0 | 73.24 Neigh | 0.75667 | 0.75667 | 0.75667 | 0.0 | 14.38 Comm | 0.27683 | 0.27683 | 0.27683 | 0.0 | 5.26 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.01 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.03 Other | | 0.3723 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 371 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105305 -3566.3998 -3566.3998 15841.904 5122.3219 -2831.5165 45234.906 -3566.3998 0 105400 -3566.8019 -3566.8019 -290.93867 -385.554 -179.01598 -308.24602 -3566.8019 0 105500 -3566.8068 -3566.8068 46.350624 72.176749 71.902036 -5.026915 -3566.8068 0 105600 -3566.807 -3566.807 -31.75287 10.625736 -57.190784 -48.693562 -3566.807 0 105700 -3566.8071 -3566.8071 -1.0754343 -5.5275144 2.4220901 -0.12087869 -3566.8071 0 105800 -3566.8071 -3566.8071 -1.1408894 -0.52625541 -0.95081293 -1.9455999 -3566.8071 0 105900 -3566.8071 -3566.8071 0.32451426 1.9693545 0.34537582 -1.3411876 -3566.8071 0 106000 -3566.8071 -3566.8071 -0.0050624745 -0.0188052 -0.00071892886 0.0043367059 -3566.8071 0 106100 -3566.8071 -3566.8071 -0.0030316009 -0.015227489 -0.0095121277 0.015644814 -3566.8071 0 106200 -3566.8071 -3566.8071 -0.0012692709 -0.0013588621 -0.0019520253 -0.00049692515 -3566.8071 0 106300 -3566.8071 -3566.8071 -7.5733883e-06 1.2060443e-05 -1.3472264e-05 -2.1308344e-05 -3566.8071 0 106332 -3566.8071 -3566.8071 -4.9770421e-05 6.2787236e-06 -9.2238516e-05 -6.3351472e-05 -3566.8071 0 Loop time of 3.66976 on 1 procs for 1027 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 = -3566.39980565 -3566.80708275 -3566.80708275 Force two-norm initial, final = 50.3368 1.53143e-07 Force max component initial, final = 47.8148 9.75578e-08 Final line search alpha, max atom move = 1 9.75578e-08 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9056 | 2.9056 | 2.9056 | 0.0 | 79.18 Neigh | 0.33819 | 0.33819 | 0.33819 | 0.0 | 9.22 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 4.20 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.016788 | 0.016788 | 0.016788 | 0.0 | 0.46 Other | | 0.2547 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 258 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 : 106332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106332 -3563.3774 -3563.3774 16302.497 3044.6085 -1721.6666 47584.549 -3563.3774 0 106400 -3563.8055 -3563.8055 -590.86949 -442.46182 260.38922 -1590.5359 -3563.8055 0 106500 -3563.8146 -3563.8146 38.727449 25.931281 89.310426 0.94063969 -3563.8146 0 106600 -3563.8148 -3563.8148 -3.4732214 -16.441308 -18.408392 24.430036 -3563.8148 0 106700 -3563.8148 -3563.8148 29.356715 27.685599 30.468471 29.916075 -3563.8148 0 106800 -3563.8148 -3563.8148 6.5360698 21.15579 -35.49971 33.95213 -3563.8148 0 106900 -3563.8148 -3563.8148 -0.65032218 -0.29932305 -1.0341386 -0.61750484 -3563.8148 0 107000 -3563.8148 -3563.8148 -0.0024130279 -0.00142808 -0.0030511674 -0.0027598364 -3563.8148 0 107100 -3563.8148 -3563.8148 -6.9204574e-06 -0.00013203485 0.00014960465 -3.8331172e-05 -3563.8148 0 107176 -3563.8148 -3563.8148 1.996798e-08 -2.0131512e-08 3.2410131e-08 4.7625322e-08 -3563.8148 0 Loop time of 2.20677 on 1 procs for 844 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 = -3563.37738235 -3563.81483725 -3563.81483725 Force two-norm initial, final = 52.649 2.17221e-10 Force max component initial, final = 50.328 5.03669e-11 Final line search alpha, max atom move = 1 5.03669e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 67.11 Neigh | 0.49456 | 0.49456 | 0.49456 | 0.0 | 22.41 Comm | 0.099305 | 0.099305 | 0.099305 | 0.0 | 4.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.04 Other | | 0.1308 | | | 5.93 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: 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 = 298 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 : 107176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107176 -3560.5701 -3560.5701 15409.003 856.76882 -922.93235 46293.173 -3560.5701 0 107200 -3560.9375 -3560.9375 -1881.9099 1553.3014 -5650.046 -1548.985 -3560.9375 0 107300 -3560.9775 -3560.9775 -186.2463 -116.63651 -256.27987 -185.82252 -3560.9775 0 107400 -3560.9781 -3560.9781 28.061112 0.50289026 36.30354 47.376907 -3560.9781 0 107500 -3560.9782 -3560.9782 54.040636 30.227748 83.224118 48.670043 -3560.9782 0 107600 -3560.9782 -3560.9782 -1.4030327 -1.7060228 0.54612305 -3.0491982 -3560.9782 0 107700 -3560.9782 -3560.9782 -6.3352259 -14.795872 -3.3379882 -0.87181699 -3560.9782 0 107800 -3560.9782 -3560.9782 -0.34781101 -1.4432395 0.21645886 0.18334767 -3560.9782 0 107900 -3560.9782 -3560.9782 0.030696959 0.11814548 0.00020827113 -0.026262875 -3560.9782 0 108000 -3560.9782 -3560.9782 -0.0061653971 -0.01018456 -0.0025040254 -0.0058076057 -3560.9782 0 108100 -3560.9782 -3560.9782 -0.01786865 -0.0054624219 -0.023268797 -0.024874732 -3560.9782 0 108200 -3560.9782 -3560.9782 -0.00032484928 -0.00043294832 -0.001088953 0.0005473535 -3560.9782 0 108300 -3560.9782 -3560.9782 1.8762872e-06 2.5592927e-06 1.7077339e-06 1.3618351e-06 -3560.9782 0 108400 -3560.9782 -3560.9782 9.3699457e-08 1.1736034e-07 -5.2205819e-08 2.1594385e-07 -3560.9782 0 108436 -3560.9782 -3560.9782 9.6023032e-08 3.9687727e-07 2.4999377e-07 -3.5880195e-07 -3560.9782 0 Loop time of 3.47881 on 1 procs for 1260 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 = -3560.57011219 -3560.97818232 -3560.97818232 Force two-norm initial, final = 51.0893 6.3691e-10 Force max component initial, final = 48.9931 4.20336e-10 Final line search alpha, max atom move = 1 4.20336e-10 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5444 | 2.5444 | 2.5444 | 0.0 | 73.14 Neigh | 0.44716 | 0.44716 | 0.44716 | 0.0 | 12.85 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 3.45 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.04 Other | | 0.3654 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 287 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 : 108436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108436 -3558.0536 -3558.0536 14259.411 -99.245734 -393.27662 43270.756 -3558.0536 0 108500 -3558.3989 -3558.3989 49.423437 34.859222 -318.38303 431.79412 -3558.3989 0 108600 -3558.4047 -3558.4047 -36.961877 -41.503307 5.3001684 -74.682493 -3558.4047 0 108700 -3558.4049 -3558.4049 2.3411913 -13.254087 -26.816558 47.094219 -3558.4049 0 108800 -3558.4049 -3558.4049 -9.5897968 -9.9596972 3.8167238 -22.626417 -3558.4049 0 108900 -3558.4049 -3558.4049 1.7362443 -2.8981979 0.89010716 7.2168237 -3558.4049 0 109000 -3558.4049 -3558.4049 0.52781655 1.4039145 0.41146056 -0.23192537 -3558.4049 0 109040 -3558.4049 -3558.4049 0.85830839 0.77585615 0.096983802 1.7020852 -3558.4049 0 Loop time of 1.7566 on 1 procs for 604 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 = -3558.05358099 -3558.40488198 -3558.40488198 Force two-norm initial, final = 47.6921 0.00219208 Force max component initial, final = 45.8229 0.00180242 Final line search alpha, max atom move = 1 0.00180242 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 60.52 Neigh | 0.43112 | 0.43112 | 0.43112 | 0.0 | 24.54 Comm | 0.067396 | 0.067396 | 0.067396 | 0.0 | 3.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.1941 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 325 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109040 -3555.8586 -3555.8586 12648.914 -911.04247 -107.38936 38965.174 -3555.8586 0 109100 -3556.1302 -3556.1302 -580.68678 -2721.1576 -5927.2678 6906.365 -3556.1302 0 109200 -3556.1419 -3556.1419 13.334129 -19.487173 46.685029 12.80453 -3556.1419 0 109300 -3556.1422 -3556.1422 7.9292867 14.302578 7.8950978 1.5901841 -3556.1422 0 109400 -3556.1422 -3556.1422 0.075265221 -0.14386271 0.31534183 0.054316546 -3556.1422 0 109500 -3556.1422 -3556.1422 -0.98322605 -13.658697 3.4703552 7.238664 -3556.1422 0 109600 -3556.1422 -3556.1422 -0.5184381 -0.079153275 2.7957149 -4.2718759 -3556.1422 0 109687 -3556.1422 -3556.1422 0.19658955 0.12571324 0.26095711 0.20309829 -3556.1422 0 Loop time of 2.33186 on 1 procs for 647 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 = -3555.85861458 -3556.14219038 -3556.14219038 Force two-norm initial, final = 42.9182 0.000689173 Force max component initial, final = 41.2882 0.000276653 Final line search alpha, max atom move = 1 0.000276653 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 65.43 Neigh | 0.45915 | 0.45915 | 0.45915 | 0.0 | 19.69 Comm | 0.092448 | 0.092448 | 0.092448 | 0.0 | 3.96 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Other | | 0.2535 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 288 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109687 -3553.9865 -3553.9865 10846.979 -1368.073 23.059856 33885.951 -3553.9865 0 109700 -3554.161 -3554.161 410.19077 -1705.1179 -1133.0181 4068.7083 -3554.161 0 109800 -3554.2005 -3554.2005 -2207.4245 -2274.8172 -3539.4358 -808.02059 -3554.2005 0 109900 -3554.202 -3554.202 12.332342 24.426913 -13.302242 25.872355 -3554.202 0 110000 -3554.2021 -3554.2021 -13.089055 -23.866583 -3.6140246 -11.786556 -3554.2021 0 110100 -3554.2021 -3554.2021 -3.2665884 -5.2030394 0.41556549 -5.0122913 -3554.2021 0 110177 -3554.2021 -3554.2021 -0.45031725 -0.89071819 0.022663338 -0.4828969 -3554.2021 0 Loop time of 1.5908 on 1 procs for 490 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 = -3553.98652585 -3554.20205901 -3554.20205901 Force two-norm initial, final = 37.3282 0.00113285 Force max component initial, final = 35.9263 0.000944875 Final line search alpha, max atom move = 1 0.000944875 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 67.07 Neigh | 0.3322 | 0.3322 | 0.3322 | 0.0 | 20.88 Comm | 0.069947 | 0.069947 | 0.069947 | 0.0 | 4.40 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.04 Other | | 0.121 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 242 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110177 -3552.4187 -3552.4187 8989.6433 -1680.2193 43.679318 28605.47 -3552.4187 0 110200 -3552.5606 -3552.5606 -358.65635 -169.78679 -352.26073 -553.92152 -3552.5606 0 110300 -3552.5738 -3552.5738 -212.26127 -64.631117 -454.53745 -117.61523 -3552.5738 0 110400 -3552.5743 -3552.5743 -49.896908 -17.747515 -81.550244 -50.392964 -3552.5743 0 110500 -3552.5744 -3552.5744 3.1606181 -1.2654092 4.0074613 6.7398022 -3552.5744 0 110600 -3552.5744 -3552.5744 -0.97793045 -1.0395962 -0.83167786 -1.0625173 -3552.5744 0 110700 -3552.5744 -3552.5744 -4.1658733 -2.6667617 -0.064453142 -9.766405 -3552.5744 0 110800 -3552.5744 -3552.5744 -0.065649917 -0.0045562628 -0.33624534 0.14385185 -3552.5744 0 110900 -3552.5744 -3552.5744 0.052637152 0.097461814 -0.0027525793 0.063202222 -3552.5744 0 111000 -3552.5744 -3552.5744 -0.0015806556 0.0024847152 -0.010549996 0.0033233146 -3552.5744 0 111100 -3552.5744 -3552.5744 -4.032357e-05 -6.0529358e-05 3.7838042e-05 -9.8279394e-05 -3552.5744 0 111147 -3552.5744 -3552.5744 7.32759e-06 4.989403e-06 3.4266645e-05 -1.7273278e-05 -3552.5744 0 Loop time of 2.89527 on 1 procs for 970 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 = -3552.41873572 -3552.57437084 -3552.57437084 Force two-norm initial, final = 31.5326 5.70791e-08 Force max component initial, final = 30.3429 3.63619e-08 Final line search alpha, max atom move = 1 3.63619e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9888 | 1.9888 | 1.9888 | 0.0 | 68.69 Neigh | 0.5078 | 0.5078 | 0.5078 | 0.0 | 17.54 Comm | 0.095566 | 0.095566 | 0.095566 | 0.0 | 3.30 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.3018 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 111147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111147 -3551.1385 -3551.1385 7288.0558 -1725.7535 111.95308 23477.968 -3551.1385 0 111200 -3551.2397 -3551.2397 505.70604 704.14219 320.60468 492.37127 -3551.2397 0 111300 -3551.2446 -3551.2446 27.686938 103.94841 -15.789294 -5.0982981 -3551.2446 0 111400 -3551.2447 -3551.2447 1.9894865 -32.84185 13.861533 24.948777 -3551.2447 0 111500 -3551.2447 -3551.2447 -27.255858 -30.417887 -6.1409179 -45.208769 -3551.2447 0 111600 -3551.2447 -3551.2447 -13.824337 -23.475731 -8.2892133 -9.7080665 -3551.2447 0 111700 -3551.2447 -3551.2447 -0.0051573838 -0.047719667 -0.11329168 0.1455392 -3551.2447 0 111800 -3551.2447 -3551.2447 -0.005126712 -0.0041091447 -0.013283255 0.0020122634 -3551.2447 0 111900 -3551.2447 -3551.2447 -4.3234061e-05 -0.001008842 -0.00080810272 0.0016872426 -3551.2447 0 112000 -3551.2447 -3551.2447 -7.5475372e-07 -2.1616781e-06 -1.4025402e-06 1.2999571e-06 -3551.2447 0 112018 -3551.2447 -3551.2447 -1.5752087e-06 -1.6191595e-06 -1.1479064e-06 -1.9585602e-06 -3551.2447 0 Loop time of 1.82884 on 1 procs for 871 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 = -3551.13849814 -3551.2446813 -3551.2446813 Force two-norm initial, final = 25.898 2.99735e-09 Force max component initial, final = 24.9147 2.07842e-09 Final line search alpha, max atom move = 1 2.07842e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 68.82 Neigh | 0.29297 | 0.29297 | 0.29297 | 0.0 | 16.02 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 5.71 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.1717 | | | 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: 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 = 260 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 : 112018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112018 -3550.1304 -3550.1304 5728.0148 -1500.0048 147.84803 18536.201 -3550.1304 0 112100 -3550.1958 -3550.1958 -119.09132 -1617.599 286.21095 974.11403 -3550.1958 0 112200 -3550.1975 -3550.1975 -73.914365 26.160544 -53.950878 -193.95276 -3550.1975 0 112300 -3550.1975 -3550.1975 -0.64598399 -37.156839 29.394242 5.8246446 -3550.1975 0 112400 -3550.1975 -3550.1975 8.9696576e-05 1.4770172 -4.2622126 2.7854645 -3550.1975 0 112500 -3550.1975 -3550.1975 -0.59425336 0.17561972 -0.71529102 -1.2430888 -3550.1975 0 112600 -3550.1975 -3550.1975 -0.17203113 -0.34321904 -0.37053093 0.19765658 -3550.1975 0 112700 -3550.1975 -3550.1975 -0.021467667 -0.15226033 0.039291547 0.048565778 -3550.1975 0 112800 -3550.1975 -3550.1975 0.0033985884 -0.029615181 0.027280407 0.012530539 -3550.1975 0 112900 -3550.1975 -3550.1975 0.0017122305 0.0013743061 0.0029199904 0.0008423951 -3550.1975 0 113000 -3550.1975 -3550.1975 -8.3774038e-05 -5.9310793e-05 -8.6653468e-05 -0.00010535785 -3550.1975 0 113100 -3550.1975 -3550.1975 -5.6100233e-06 -4.8390492e-06 -6.1681565e-06 -5.8228641e-06 -3550.1975 0 113158 -3550.1975 -3550.1975 -1.3793862e-07 -3.3716762e-07 -4.3128555e-07 3.546373e-07 -3550.1975 0 Loop time of 3.12193 on 1 procs for 1140 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 = -3550.13041177 -3550.19750333 -3550.19750333 Force two-norm initial, final = 20.4535 7.16069e-10 Force max component initial, final = 19.6776 4.57961e-10 Final line search alpha, max atom move = 1 4.57961e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.389 | 2.389 | 2.389 | 0.0 | 76.52 Neigh | 0.30185 | 0.30185 | 0.30185 | 0.0 | 9.67 Comm | 0.13508 | 0.13508 | 0.13508 | 0.0 | 4.33 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.04 Other | | 0.2944 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 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 : 113158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113158 -3549.3799 -3549.3799 4202.1045 -1242.1051 158.9552 13689.463 -3549.3799 0 113200 -3549.4146 -3549.4146 -1421.8643 -1930.1853 -1489.547 -845.86074 -3549.4146 0 113300 -3549.4173 -3549.4173 -42.513927 110.67149 -154.40906 -83.804207 -3549.4173 0 113400 -3549.4175 -3549.4175 42.632709 35.437542 -12.001771 104.46236 -3549.4175 0 113500 -3549.4175 -3549.4175 -3.232207 -3.9771511 -3.7034858 -2.0159841 -3549.4175 0 113600 -3549.4175 -3549.4175 4.5150307 6.2225851 5.8372772 1.4852299 -3549.4175 0 113700 -3549.4175 -3549.4175 0.00034208803 0.0087852588 0.034591546 -0.042350541 -3549.4175 0 113800 -3549.4175 -3549.4175 0.0026308748 0.0009649561 0.0047561518 0.0021715166 -3549.4175 0 113900 -3549.4175 -3549.4175 -2.0369713e-07 -6.348225e-08 -7.2013524e-07 1.7252611e-07 -3549.4175 0 113978 -3549.4175 -3549.4175 -1.5907734e-07 -2.6648399e-07 1.0591258e-07 -3.1666062e-07 -3549.4175 0 Loop time of 2.45089 on 1 procs for 820 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 = -3549.37985294 -3549.41747643 -3549.41747643 Force two-norm initial, final = 15.1213 4.58953e-10 Force max component initial, final = 14.5366 3.36259e-10 Final line search alpha, max atom move = 1 3.36259e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6414 | 1.6414 | 1.6414 | 0.0 | 66.97 Neigh | 0.47685 | 0.47685 | 0.47685 | 0.0 | 19.46 Comm | 0.11827 | 0.11827 | 0.11827 | 0.0 | 4.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.04 Other | | 0.2131 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 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 : 113978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113978 -3548.8769 -3548.8769 2697.4949 -879.11511 -91.734191 9063.334 -3548.8769 0 114000 -3548.8917 -3548.8917 945.61774 482.94995 729.79866 1624.1046 -3548.8917 0 114100 -3548.8937 -3548.8937 -39.560525 -77.915862 -29.842002 -10.92371 -3548.8937 0 114200 -3548.8937 -3548.8937 4.5727621 3.3719492 -5.686816 16.033153 -3548.8937 0 114300 -3548.8937 -3548.8937 -0.39634198 -0.24822142 4.2795386 -5.2203432 -3548.8937 0 114400 -3548.8937 -3548.8937 6.5977436 17.138514 4.7953053 -2.1405885 -3548.8937 0 114500 -3548.8937 -3548.8937 4.2972569 5.6219829 5.364554 1.9052339 -3548.8937 0 114535 -3548.8937 -3548.8937 -0.003774435 -0.042971046 -0.01621844 0.047866181 -3548.8937 0 Loop time of 1.75784 on 1 procs for 557 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 = -3548.87690151 -3548.89374976 -3548.89374976 Force two-norm initial, final = 10.0201 8.66513e-05 Force max component initial, final = 9.62636 5.08397e-05 Final line search alpha, max atom move = 1 5.08397e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 67.24 Neigh | 0.33155 | 0.33155 | 0.33155 | 0.0 | 18.86 Comm | 0.06925 | 0.06925 | 0.06925 | 0.0 | 3.94 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.04 Other | | 0.1742 | | | 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: 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 = 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 : 114535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114535 -3548.6146 -3548.6146 1365.7263 -546.50445 -15.748174 4659.4315 -3548.6146 0 114600 -3548.6191 -3548.6191 -31.432982 -63.439779 -28.576567 -2.2825981 -3548.6191 0 114700 -3548.6192 -3548.6192 3.3034722 -3.80833 1.9440729 11.774674 -3548.6192 0 114800 -3548.6192 -3548.6192 2.3905413 4.0577716 0.86305687 2.2507954 -3548.6192 0 114875 -3548.6192 -3548.6192 -0.011912168 0.6673734 -0.17620729 -0.52690261 -3548.6192 0 Loop time of 1.54755 on 1 procs for 340 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 = -3548.61460299 -3548.61922125 -3548.61922125 Force two-norm initial, final = 5.16598 0.00158137 Force max component initial, final = 4.9496 0.000708993 Final line search alpha, max atom move = 1 0.000708993 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92618 | 0.92618 | 0.92618 | 0.0 | 59.85 Neigh | 0.43917 | 0.43917 | 0.43917 | 0.0 | 28.38 Comm | 0.055967 | 0.055967 | 0.055967 | 0.0 | 3.62 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.03 Other | | 0.1258 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 114875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114875 -3548.5885 -3548.5885 275.88874 185.99658 13.920878 627.74876 -3548.5885 0 114900 -3548.5885 -3548.5885 6.7629506 28.13379 12.948855 -20.793793 -3548.5885 0 115000 -3548.5885 -3548.5885 0.88351267 2.6204357 -3.2804891 3.3105914 -3548.5885 0 115100 -3548.5885 -3548.5885 0.011872401 -0.26485706 0.012589112 0.28788515 -3548.5885 0 115200 -3548.5885 -3548.5885 0.21797782 0.079537844 0.61189014 -0.037494528 -3548.5885 0 115300 -3548.5885 -3548.5885 0.003158791 -0.017163189 -0.0025664115 0.029205974 -3548.5885 0 115400 -3548.5885 -3548.5885 0.0001755789 -7.0749796e-06 -9.7872185e-05 0.00063168388 -3548.5885 0 115500 -3548.5885 -3548.5885 -4.217861e-08 -4.3704927e-07 7.4121311e-07 -4.3069968e-07 -3548.5885 0 115582 -3548.5885 -3548.5885 -2.7863863e-08 4.3988655e-08 2.0393363e-07 -3.3151388e-07 -3548.5885 0 Loop time of 2.31896 on 1 procs for 707 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.58845286 -3548.58852744 -3548.58852744 Force two-norm initial, final = 0.714435 4.28613e-10 Force max component initial, final = 0.666892 3.52187e-10 Final line search alpha, max atom move = 1 3.52187e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8575 | 1.8575 | 1.8575 | 0.0 | 80.10 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 6.12 Comm | 0.078486 | 0.078486 | 0.078486 | 0.0 | 3.38 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.2402 | | | 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: 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 = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115582 -3548.7956 -3548.7956 -1018.4545 391.52156 21.463009 -3468.3482 -3548.7956 0 115600 -3548.7979 -3548.7979 -137.82909 -0.79153339 -347.24651 -65.449246 -3548.7979 0 115700 -3548.7983 -3548.7983 -4.278839 83.74905 -73.415624 -23.169943 -3548.7983 0 115800 -3548.7983 -3548.7983 -0.83618151 2.110761 -4.5775744 -0.041731127 -3548.7983 0 115900 -3548.7983 -3548.7983 -0.16853981 -0.61558688 -0.46807817 0.57804562 -3548.7983 0 116000 -3548.7983 -3548.7983 0.23415969 2.6703525 2.3246779 -4.2925513 -3548.7983 0 116100 -3548.7983 -3548.7983 -0.21737493 -0.54776783 0.10100805 -0.205365 -3548.7983 0 116200 -3548.7983 -3548.7983 0.070580178 0.035084578 0.0064127891 0.17024317 -3548.7983 0 116300 -3548.7983 -3548.7983 0.0017140692 0.0027428057 -0.0018760226 0.0042754243 -3548.7983 0 116400 -3548.7983 -3548.7983 -0.0018629699 -0.003208409 -0.0010772177 -0.0013032831 -3548.7983 0 116416 -3548.7983 -3548.7983 0.00080134011 0.0010178945 0.0004076281 0.00097849773 -3548.7983 0 Loop time of 2.89858 on 1 procs for 834 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 = -3548.79562521 -3548.79831658 -3548.79831658 Force two-norm initial, final = 3.84402 1.86197e-06 Force max component initial, final = 3.68467 1.08131e-06 Final line search alpha, max atom move = 1 1.08131e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2742 | 2.2742 | 2.2742 | 0.0 | 78.46 Neigh | 0.2852 | 0.2852 | 0.2852 | 0.0 | 9.84 Comm | 0.07449 | 0.07449 | 0.07449 | 0.0 | 2.57 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.03 Other | | 0.2635 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 160 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 : 116416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116416 -3549.2418 -3549.2418 -2349.7712 645.12638 -90.667839 -7603.7722 -3549.2418 0 116500 -3549.2543 -3549.2543 -134.84325 262.79872 -121.10667 -546.2218 -3549.2543 0 116600 -3549.2544 -3549.2544 4.6938259 38.275959 -24.719547 0.52506621 -3549.2544 0 116700 -3549.2544 -3549.2544 3.1805528 0.80218958 1.2813785 7.4580904 -3549.2544 0 116800 -3549.2544 -3549.2544 0.17424245 -0.16780261 -0.082255516 0.77278548 -3549.2544 0 116900 -3549.2544 -3549.2544 0.46614222 1.6783173 -0.1893961 -0.090494511 -3549.2544 0 117000 -3549.2544 -3549.2544 0.13717902 -0.05593765 0.46778838 -0.00031367273 -3549.2544 0 117100 -3549.2544 -3549.2544 0.4344652 0.47895911 0.19011672 0.63431979 -3549.2544 0 117200 -3549.2544 -3549.2544 0.010912211 -0.096739081 0.083493496 0.045982217 -3549.2544 0 117300 -3549.2544 -3549.2544 -0.0010417301 -0.0071962802 0.00095750455 0.0031135853 -3549.2544 0 117400 -3549.2544 -3549.2544 0.00025852873 0.0055782812 -0.0047446782 -5.801681e-05 -3549.2544 0 117500 -3549.2544 -3549.2544 0.002118821 0.0013411536 0.002918202 0.0020971073 -3549.2544 0 117600 -3549.2544 -3549.2544 1.0709542e-06 2.8422237e-06 2.1741367e-07 1.5322508e-07 -3549.2544 0 117700 -3549.2544 -3549.2544 7.2842653e-08 2.2319947e-07 1.0906924e-08 -1.5578433e-08 -3549.2544 0 117800 -3549.2544 -3549.2544 -1.979602e-10 7.0953817e-08 -2.5147251e-08 -4.6400447e-08 -3549.2544 0 117807 -3549.2544 -3549.2544 5.6263011e-08 8.432984e-09 1.646689e-07 -4.3128497e-09 -3549.2544 0 Loop time of 4.08754 on 1 procs for 1391 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 = -3549.24177 -3549.25436444 -3549.25436444 Force two-norm initial, final = 8.39171 1.88127e-10 Force max component initial, final = 8.07753 1.74908e-10 Final line search alpha, max atom move = 1 1.74908e-10 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2868 | 3.2868 | 3.2868 | 0.0 | 80.41 Neigh | 0.24023 | 0.24023 | 0.24023 | 0.0 | 5.88 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 4.34 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.04 Other | | 0.381 | | | 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: 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 = 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 : 117807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117807 -3549.9346 -3549.9346 -3536.8797 956.54491 -52.66598 -11514.518 -3549.9346 0 117900 -3549.964 -3549.964 -424.82775 -271.63368 -405.19495 -597.65462 -3549.964 0 118000 -3549.9642 -3549.9642 16.669524 25.553355 76.027668 -51.572449 -3549.9642 0 118100 -3549.9642 -3549.9642 14.247011 40.033855 17.9925 -15.285322 -3549.9642 0 118200 -3549.9642 -3549.9642 1.4412831 1.1587057 1.3953457 1.7697978 -3549.9642 0 118300 -3549.9642 -3549.9642 0.019063136 1.2045087 -0.92905222 -0.21826705 -3549.9642 0 118400 -3549.9642 -3549.9642 -0.046830176 -0.16108385 -0.0087463466 0.029339668 -3549.9642 0 118500 -3549.9642 -3549.9642 -0.0058307188 -0.017660685 0.0114198 -0.011251272 -3549.9642 0 118600 -3549.9642 -3549.9642 -7.4188385e-05 -0.00013164888 -0.00017524888 8.433261e-05 -3549.9642 0 118700 -3549.9642 -3549.9642 -5.2470399e-06 -4.3556923e-06 -4.0824501e-06 -7.3029772e-06 -3549.9642 0 118720 -3549.9642 -3549.9642 1.2508242e-07 8.7542171e-08 -9.1668394e-08 3.7937349e-07 -3549.9642 0 Loop time of 2.94789 on 1 procs for 913 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 = -3549.93459883 -3549.96419553 -3549.96419553 Force two-norm initial, final = 12.71 1.63795e-09 Force max component initial, final = 12.2303 4.02955e-10 Final line search alpha, max atom move = 1 4.02955e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1807 | 2.1807 | 2.1807 | 0.0 | 73.97 Neigh | 0.30916 | 0.30916 | 0.30916 | 0.0 | 10.49 Comm | 0.14416 | 0.14416 | 0.14416 | 0.0 | 4.89 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.03 Other | | 0.3126 | | | 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: 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 = 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 : 118720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118720 -3550.8835 -3550.8835 -4940.9448 1122.2218 -331.84958 -15613.207 -3550.8835 0 118800 -3550.9374 -3550.9374 -515.88091 -278.74318 -687.53337 -581.36618 -3550.9374 0 118900 -3550.9382 -3550.9382 8.9587781 1.3322879 15.507643 10.036403 -3550.9382 0 119000 -3550.9382 -3550.9382 8.6927426 0.17373551 16.460431 9.4440611 -3550.9382 0 119100 -3550.9382 -3550.9382 -9.8539989 -7.8118258 -4.6224222 -17.127749 -3550.9382 0 119200 -3550.9382 -3550.9382 0.72063098 -0.47509933 1.7661164 0.87087582 -3550.9382 0 119300 -3550.9382 -3550.9382 -0.19776546 -0.44829915 -0.51108511 0.36608788 -3550.9382 0 119400 -3550.9382 -3550.9382 -0.036862493 -0.083691253 -0.22170076 0.19480454 -3550.9382 0 119500 -3550.9382 -3550.9382 0.00094799104 0.0069497308 -0.0053558399 0.0012500823 -3550.9382 0 119600 -3550.9382 -3550.9382 0.0009014236 -0.0034693968 0.0025137652 0.0036599024 -3550.9382 0 119698 -3550.9382 -3550.9382 9.6988826e-05 0.00030123846 0.0002581164 -0.00026838839 -3550.9382 0 Loop time of 3.62391 on 1 procs for 978 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 = -3550.88354152 -3550.93824001 -3550.93824001 Force two-norm initial, final = 17.2129 5.24852e-07 Force max component initial, final = 16.5805 3.19805e-07 Final line search alpha, max atom move = 1 3.19805e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7157 | 2.7157 | 2.7157 | 0.0 | 74.94 Neigh | 0.52091 | 0.52091 | 0.52091 | 0.0 | 14.37 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 3.11 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.03 Other | | 0.2735 | | | 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: 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 = 220 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119698 -3552.1034 -3552.1034 -6029.7393 1393.7166 -68.010918 -19414.924 -3552.1034 0 119700 -3552.1086 -3552.1086 -2976.4961 -4380.9968 -4219.4041 -329.08735 -3552.1086 0 119800 -3552.1889 -3552.1889 22.21461 -41.118506 -10.987083 118.74942 -3552.1889 0 119900 -3552.1902 -3552.1902 -3.1120442 -11.879932 5.6510793 -3.1072801 -3552.1902 0 120000 -3552.1902 -3552.1902 2.1151032 2.0060536 2.7702055 1.5690505 -3552.1902 0 120100 -3552.1902 -3552.1902 2.9466087 4.0390926 3.1718663 1.6288673 -3552.1902 0 120200 -3552.1902 -3552.1902 1.3761368 -1.6136423 6.0461688 -0.304116 -3552.1902 0 120300 -3552.1902 -3552.1902 -0.025757797 -0.022182202 -0.029698138 -0.025393051 -3552.1902 0 120333 -3552.1902 -3552.1902 0.03149933 0.042819833 0.051875205 -0.00019704877 -3552.1902 0 Loop time of 2.35369 on 1 procs for 635 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 = -3552.10343703 -3552.19018552 -3552.19018552 Force two-norm initial, final = 21.408 9.33918e-05 Force max component initial, final = 20.612 5.50569e-05 Final line search alpha, max atom move = 1 5.50569e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7275 | 1.7275 | 1.7275 | 0.0 | 73.40 Neigh | 0.37098 | 0.37098 | 0.37098 | 0.0 | 15.76 Comm | 0.082179 | 0.082179 | 0.082179 | 0.0 | 3.49 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.03 Other | | 0.1721 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59455 ave 59455 max 59455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59455 Ave neighs/atom = 512.543 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 : 120333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120333 -3553.6084 -3553.6084 -7317.2368 1370.5116 -54.314533 -23267.907 -3553.6084 0 120400 -3553.7286 -3553.7286 -223.84935 -544.32595 -31.98677 -95.235333 -3553.7286 0 120500 -3553.7355 -3553.7355 -12.545426 -89.548644 -87.164798 139.07716 -3553.7355 0 120600 -3553.7356 -3553.7356 14.567681 16.848694 -3.1423219 29.996671 -3553.7356 0 120700 -3553.7356 -3553.7356 5.8429012 2.9125038 3.9148276 10.701372 -3553.7356 0 120800 -3553.7356 -3553.7356 -0.29358509 -0.22081477 -0.57310428 -0.086836231 -3553.7356 0 120900 -3553.7356 -3553.7356 0.0091578058 0.064218148 0.62960006 -0.66634479 -3553.7356 0 121000 -3553.7356 -3553.7356 0.051633692 -0.068527402 0.32242349 -0.098995013 -3553.7356 0 121100 -3553.7356 -3553.7356 6.4431278e-05 -0.0035101766 0.0030184677 0.00068500268 -3553.7356 0 121200 -3553.7356 -3553.7356 -6.8048627e-08 -5.541647e-07 -1.1399136e-06 1.4899324e-06 -3553.7356 0 121258 -3553.7356 -3553.7356 -7.1638785e-07 -1.9963282e-06 -1.5764649e-06 1.4236296e-06 -3553.7356 0 Loop time of 3.3301 on 1 procs for 925 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 = -3553.60836822 -3553.73556596 -3553.73556596 Force two-norm initial, final = 25.6399 3.13214e-09 Force max component initial, final = 24.6941 2.11773e-09 Final line search alpha, max atom move = 1 2.11773e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3826 | 2.3826 | 2.3826 | 0.0 | 71.55 Neigh | 0.50813 | 0.50813 | 0.50813 | 0.0 | 15.26 Comm | 0.18283 | 0.18283 | 0.18283 | 0.0 | 5.49 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.03 Other | | 0.2552 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 121258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121258 -3555.415 -3555.415 -8554.186 1303.5675 -18.034093 -26948.091 -3555.415 0 121300 -3555.5765 -3555.5765 -923.9687 -877.81954 116.91022 -2010.9968 -3555.5765 0 121400 -3555.5885 -3555.5885 -349.49252 -397.86549 -849.46962 198.85756 -3555.5885 0 121500 -3555.5899 -3555.5899 0.80104651 -0.47891621 6.0321167 -3.1500609 -3555.5899 0 121600 -3555.5899 -3555.5899 5.1270656 6.1260455 -1.657808 10.912959 -3555.5899 0 121700 -3555.5899 -3555.5899 -0.46175778 -6.1484065 -0.10020398 4.8633372 -3555.5899 0 121800 -3555.5899 -3555.5899 1.0956351 2.0200939 0.27202112 0.9947904 -3555.5899 0 121876 -3555.5899 -3555.5899 0.21179164 0.2119876 0.40775482 0.015632492 -3555.5899 0 Loop time of 2.68279 on 1 procs for 618 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.41503102 -3555.58989833 -3555.58989833 Force two-norm initial, final = 29.6906 0.000555568 Force max component initial, final = 28.5881 0.000432388 Final line search alpha, max atom move = 1 0.000432388 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9237 | 1.9237 | 1.9237 | 0.0 | 71.71 Neigh | 0.48064 | 0.48064 | 0.48064 | 0.0 | 17.92 Comm | 0.09247 | 0.09247 | 0.09247 | 0.0 | 3.45 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.02 Other | | 0.1852 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 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 : 121876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121876 -3557.5337 -3557.5337 -9847.4845 905.05342 34.724213 -30482.231 -3557.5337 0 121900 -3557.7368 -3557.7368 -115.5224 962.32776 -2543.0361 1234.1412 -3557.7368 0 122000 -3557.7628 -3557.7628 126.89914 -417.83517 -6.4196618 804.95225 -3557.7628 0 122100 -3557.7632 -3557.7632 17.452347 -18.319457 15.817616 54.858881 -3557.7632 0 122200 -3557.7632 -3557.7632 18.792244 32.835829 30.458111 -6.9172065 -3557.7632 0 122300 -3557.7633 -3557.7633 1.5690332 1.9279011 1.5074268 1.2717717 -3557.7633 0 122400 -3557.7633 -3557.7633 0.77493956 0.5695012 -0.25689161 2.0122091 -3557.7633 0 122500 -3557.7633 -3557.7633 -0.50632377 -0.20836414 -0.8248951 -0.48571206 -3557.7633 0 122600 -3557.7633 -3557.7633 0.019480784 0.0026764683 -0.086172641 0.14193852 -3557.7633 0 122700 -3557.7633 -3557.7633 -0.0064402384 -0.014371266 0.0129935 -0.01794295 -3557.7633 0 122800 -3557.7633 -3557.7633 0.00025938635 5.4665744e-06 0.0009182297 -0.00014553724 -3557.7633 0 122900 -3557.7633 -3557.7633 4.2514086e-06 1.6757719e-05 9.4431987e-06 -1.3446692e-05 -3557.7633 0 123000 -3557.7633 -3557.7633 -2.4892392e-07 3.8709527e-06 -2.6761334e-06 -1.9415911e-06 -3557.7633 0 123045 -3557.7633 -3557.7633 3.1389892e-08 7.0846128e-08 -3.8402662e-08 6.1726212e-08 -3557.7633 0 Loop time of 3.99673 on 1 procs for 1169 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 = -3557.53374605 -3557.7632541 -3557.7632541 Force two-norm initial, final = 33.5721 1.69976e-10 Force max component initial, final = 32.322 7.50757e-11 Final line search alpha, max atom move = 1 7.50757e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.864 | 2.864 | 2.864 | 0.0 | 71.66 Neigh | 0.6392 | 0.6392 | 0.6392 | 0.0 | 15.99 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 3.54 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.03 Other | | 0.3504 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 302 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 : 123045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123045 -3559.9666 -3559.9666 -11069.278 256.53231 176.78927 -33641.156 -3559.9666 0 123100 -3560.2428 -3560.2428 -1099.5566 840.68592 -848.63915 -3290.7167 -3560.2428 0 123200 -3560.2518 -3560.2518 102.95386 152.47552 63.142739 93.243339 -3560.2518 0 123300 -3560.2519 -3560.2519 -111.61072 -114.89206 -92.493364 -127.44673 -3560.2519 0 123400 -3560.2519 -3560.2519 -9.4190695 -14.37763 -17.412451 3.5328726 -3560.2519 0 123500 -3560.2519 -3560.2519 0.10863701 1.2637242 0.20627876 -1.1440919 -3560.2519 0 123600 -3560.2519 -3560.2519 0.086773788 0.17928232 0.15793137 -0.07689232 -3560.2519 0 123700 -3560.2519 -3560.2519 0.087088238 0.0433955 0.021625362 0.19624385 -3560.2519 0 123800 -3560.2519 -3560.2519 0.014862687 0.020372177 0.0015479864 0.022667897 -3560.2519 0 123900 -3560.2519 -3560.2519 5.8637454e-05 3.6783039e-05 8.2480855e-05 5.6648469e-05 -3560.2519 0 123991 -3560.2519 -3560.2519 -1.3320373e-07 -5.2371836e-07 2.2688675e-07 -1.0277957e-07 -3560.2519 0 Loop time of 3.81546 on 1 procs for 946 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 = -3559.96662625 -3560.25193626 -3560.25193626 Force two-norm initial, final = 37.0521 6.35837e-10 Force max component initial, final = 35.6522 5.54648e-10 Final line search alpha, max atom move = 1 5.54648e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6368 | 2.6368 | 2.6368 | 0.0 | 69.11 Neigh | 0.70027 | 0.70027 | 0.70027 | 0.0 | 18.35 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 3.86 Output | 0.012957 | 0.012957 | 0.012957 | 0.0 | 0.34 Modify | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.32 Other | | 0.3058 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 252 Dangerous builds = 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 : 123991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123991 -3562.6835 -3562.6835 -11990.06 -542.83149 555.70923 -35983.059 -3562.6835 0 124000 -3562.9169 -3562.9169 10185.42 16439.766 19529.373 -5412.8781 -3562.9169 0 124100 -3563.0156 -3563.0156 -67.580929 -141.97796 -37.435884 -23.328942 -3563.0156 0 124200 -3563.0185 -3563.0185 67.210621 -179.89825 27.35721 354.1729 -3563.0185 0 124300 -3563.0186 -3563.0186 -21.592432 -74.646064 -33.770852 43.639619 -3563.0186 0 124400 -3563.0186 -3563.0186 -1.7528506 -6.0621134 -0.12402772 0.9275894 -3563.0186 0 124500 -3563.0186 -3563.0186 0.13095679 0.25574944 0.0824064 0.054714538 -3563.0186 0 124600 -3563.0186 -3563.0186 -0.0031333081 0.014456067 -0.0014732215 -0.02238277 -3563.0186 0 124700 -3563.0186 -3563.0186 -0.018955632 -0.011697947 -0.024214005 -0.020954943 -3563.0186 0 124717 -3563.0186 -3563.0186 0.064626776 0.057903112 0.11221859 0.023758624 -3563.0186 0 Loop time of 3.03719 on 1 procs for 726 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 = -3562.68350718 -3563.01862472 -3563.01862472 Force two-norm initial, final = 39.6639 0.000136148 Force max component initial, final = 38.1116 0.00011879 Final line search alpha, max atom move = 1 0.00011879 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9502 | 1.9502 | 1.9502 | 0.0 | 64.21 Neigh | 0.66937 | 0.66937 | 0.66937 | 0.0 | 22.04 Comm | 0.094109 | 0.094109 | 0.094109 | 0.0 | 3.10 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.03 Other | | 0.3224 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 286 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 : 124717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124717 -3565.6094 -3565.6094 -12597.773 -1783.8093 1109.4598 -37118.971 -3565.6094 0 124800 -3565.9684 -3565.9684 -1334.1327 -327.41476 114.01755 -3789.0009 -3565.9684 0 124900 -3565.9755 -3565.9755 -158.52604 -126.80781 -138.55478 -210.21553 -3565.9755 0 125000 -3565.9757 -3565.9757 -3.4758971 4.5950083 -18.92387 3.9011701 -3565.9757 0 125100 -3565.9757 -3565.9757 -1.4207537 0.76027542 1.5276827 -6.5502192 -3565.9757 0 125200 -3565.9757 -3565.9757 -0.50259197 -1.7893234 1.5973442 -1.3157967 -3565.9757 0 125300 -3565.9757 -3565.9757 0.16880134 0.46084603 0.55219441 -0.50663641 -3565.9757 0 125400 -3565.9757 -3565.9757 0.087936414 -0.080573168 -0.18307449 0.5274569 -3565.9757 0 125451 -3565.9757 -3565.9757 -0.068426284 -0.185974 -0.0028433045 -0.016461552 -3565.9757 0 Loop time of 2.72968 on 1 procs for 734 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 = -3565.60937927 -3565.97569918 -3565.97569918 Force two-norm initial, final = 40.9961 0.000214834 Force max component initial, final = 39.2902 0.000196704 Final line search alpha, max atom move = 1 0.000196704 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.939 | 1.939 | 1.939 | 0.0 | 71.03 Neigh | 0.44111 | 0.44111 | 0.44111 | 0.0 | 16.16 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 3.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.03 Other | | 0.2457 | | | 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: 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 = 250 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125451 -3568.5943 -3568.5943 -12563.881 -3390.3721 1989.0855 -36290.357 -3568.5943 0 125500 -3568.9368 -3568.9368 473.26543 56.025069 772.33871 591.43252 -3568.9368 0 125600 -3568.9494 -3568.9494 93.475334 13.292517 103.45367 163.67982 -3568.9494 0 125700 -3568.9495 -3568.9495 -18.954981 -13.443787 22.306647 -65.727803 -3568.9495 0 125800 -3568.9496 -3568.9496 -32.980803 25.680552 -64.641125 -59.981837 -3568.9496 0 125900 -3568.9496 -3568.9496 2.2788205 -2.8313498 5.1376487 4.5301626 -3568.9496 0 126000 -3568.9496 -3568.9496 -0.082510384 -0.88129929 -0.53001214 1.1637803 -3568.9496 0 126100 -3568.9496 -3568.9496 0.072887777 0.17472542 0.0015591063 0.042378809 -3568.9496 0 126200 -3568.9496 -3568.9496 -0.081210447 -0.090782359 0.09037781 -0.24322679 -3568.9496 0 126300 -3568.9496 -3568.9496 -0.013566121 -0.088717413 0.048853521 -0.00083447225 -3568.9496 0 126400 -3568.9496 -3568.9496 -0.0051430449 -0.0081272667 -0.00045010143 -0.0068517665 -3568.9496 0 126500 -3568.9496 -3568.9496 -0.0074553732 -0.0099876929 -0.0029529302 -0.0094254967 -3568.9496 0 126600 -3568.9496 -3568.9496 6.3975543e-06 4.8915201e-06 2.6547725e-06 1.164637e-05 -3568.9496 0 126614 -3568.9496 -3568.9496 -2.0485019e-06 -4.1881854e-06 1.2826859e-06 -3.2400061e-06 -3568.9496 0 Loop time of 4.28096 on 1 procs for 1163 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 = -3568.5942823 -3568.94956874 -3568.94956874 Force two-norm initial, final = 40.2696 6.15118e-09 Force max component initial, final = 38.3887 4.42724e-09 Final line search alpha, max atom move = 1 4.42724e-09 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0959 | 3.0959 | 3.0959 | 0.0 | 72.32 Neigh | 0.68017 | 0.68017 | 0.68017 | 0.0 | 15.89 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 3.65 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.017165 | 0.017165 | 0.017165 | 0.0 | 0.40 Other | | 0.3313 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 282 Dangerous builds = 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 : 126614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126614 -3571.376 -3571.376 -11754.234 -5365.8022 3170.7566 -33067.656 -3571.376 0 126700 -3571.6633 -3571.6633 646.77748 1166.5932 41.397699 732.34156 -3571.6633 0 126800 -3571.668 -3571.668 -55.500933 -72.902863 -70.057726 -23.54221 -3571.668 0 126900 -3571.6681 -3571.6681 -8.6625125 63.852047 -56.468558 -33.371027 -3571.6681 0 127000 -3571.6682 -3571.6682 10.382886 10.160291 -8.3577983 29.346164 -3571.6682 0 127100 -3571.6682 -3571.6682 3.1720933 17.044684 -7.9389956 0.41059139 -3571.6682 0 127200 -3571.6682 -3571.6682 -1.9782697 -0.28397829 -1.9319869 -3.7188438 -3571.6682 0 127300 -3571.6682 -3571.6682 0.033796697 -0.18339397 0.21007995 0.074704117 -3571.6682 0 127400 -3571.6682 -3571.6682 0.010015935 0.01194272 0.0017941255 0.016310958 -3571.6682 0 127500 -3571.6682 -3571.6682 1.0619694e-05 -3.5895178e-05 1.7387373e-05 5.0366887e-05 -3571.6682 0 127600 -3571.6682 -3571.6682 1.4833127e-06 7.8613071e-07 2.50207e-06 1.1617374e-06 -3571.6682 0 127629 -3571.6682 -3571.6682 4.9008405e-08 4.6588088e-08 6.1608897e-08 3.882823e-08 -3571.6682 0 Loop time of 3.59222 on 1 procs for 1015 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 = -3571.37604478 -3571.66815845 -3571.66815845 Force two-norm initial, final = 37.0774 2.87141e-10 Force max component initial, final = 34.9588 6.7891e-11 Final line search alpha, max atom move = 1 6.7891e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4457 | 2.4457 | 2.4457 | 0.0 | 68.08 Neigh | 0.78871 | 0.78871 | 0.78871 | 0.0 | 21.96 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 3.27 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.03 Other | | 0.2388 | | | 6.65 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: 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 = 318 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127629 -3573.6132 -3573.6132 -9276.6849 -7223.7395 4982.0822 -25588.397 -3573.6132 0 127700 -3573.7851 -3573.7851 347.71392 -1044.3653 987.43583 1100.0712 -3573.7851 0 127800 -3573.7894 -3573.7894 -293.44432 41.013103 -537.25508 -384.09098 -3573.7894 0 127900 -3573.7895 -3573.7895 7.0850764 4.622635 2.8461295 13.786465 -3573.7895 0 128000 -3573.7895 -3573.7895 7.2772875 4.7955918 15.471443 1.5648283 -3573.7895 0 128100 -3573.7895 -3573.7895 -1.3415055 -4.7455829 -6.0657718 6.7868382 -3573.7895 0 128200 -3573.7895 -3573.7895 0.33750238 -0.077331374 0.12692581 0.9629127 -3573.7895 0 128300 -3573.7895 -3573.7895 0.25153144 0.448423 0.41714015 -0.11096882 -3573.7895 0 128400 -3573.7895 -3573.7895 -0.37382423 -0.6556392 -0.32499307 -0.14084044 -3573.7895 0 128500 -3573.7895 -3573.7895 -0.24326996 -0.1209355 -0.30999365 -0.29888072 -3573.7895 0 128600 -3573.7895 -3573.7895 -0.030471064 0.10806457 -0.13616707 -0.063310694 -3573.7895 0 128700 -3573.7895 -3573.7895 0.19407964 -0.031200773 0.42899504 0.18444463 -3573.7895 0 128766 -3573.7895 -3573.7895 -0.0032279964 -0.007349159 -0.00047463768 -0.0018601924 -3573.7895 0 Loop time of 4.17571 on 1 procs for 1137 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 = -3573.61322505 -3573.78954932 -3573.78954932 Force two-norm initial, final = 29.7505 3.73825e-05 Force max component initial, final = 27.0376 9.06532e-06 Final line search alpha, max atom move = 1 9.06532e-06 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.039 | 3.039 | 3.039 | 0.0 | 72.78 Neigh | 0.68316 | 0.68316 | 0.68316 | 0.0 | 16.36 Comm | 0.097003 | 0.097003 | 0.097003 | 0.0 | 2.32 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.03 Other | | 0.3551 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 288 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 : 128766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128766 -3574.965 -3574.965 -5787.2401 -9070.769 6878.3826 -15169.334 -3574.965 0 128800 -3575.021 -3575.021 -561.26686 -37.433111 -1211.1768 -435.19067 -3575.021 0 128900 -3575.0261 -3575.0261 53.871082 277.15888 29.608332 -145.15397 -3575.0261 0 129000 -3575.0261 -3575.0261 11.84821 51.974476 -33.966454 17.536609 -3575.0261 0 129100 -3575.0261 -3575.0261 -1.6860278 -33.537809 5.9169033 22.562822 -3575.0261 0 129200 -3575.0261 -3575.0261 -0.81593832 -1.416626 0.94102042 -1.9722094 -3575.0261 0 129300 -3575.0261 -3575.0261 0.18081142 -0.42083983 3.2563262 -2.2930521 -3575.0261 0 129400 -3575.0261 -3575.0261 0.85178002 0.26907321 0.62129349 1.6649733 -3575.0261 0 129500 -3575.0261 -3575.0261 -0.064402225 -0.081213666 -0.06703014 -0.044962871 -3575.0261 0 129600 -3575.0261 -3575.0261 3.6093348e-05 -0.0003597227 -7.8162561e-05 0.0005461653 -3575.0261 0 129700 -3575.0261 -3575.0261 7.649645e-05 0.00010484973 0.00017220792 -4.75683e-05 -3575.0261 0 129800 -3575.0261 -3575.0261 -5.3349103e-07 1.2943301e-06 -9.3885892e-07 -1.9559442e-06 -3575.0261 0 129806 -3575.0261 -3575.0261 -3.7559414e-08 -2.8291883e-07 9.4821226e-07 -7.7797167e-07 -3575.0261 0 Loop time of 3.23337 on 1 procs for 1040 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 = -3574.96500889 -3575.02614005 -3575.02614005 Force two-norm initial, final = 20.6265 1.44404e-09 Force max component initial, final = 16.0222 1.00106e-09 Final line search alpha, max atom move = 1 1.00106e-09 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2433 | 2.2433 | 2.2433 | 0.0 | 69.38 Neigh | 0.50222 | 0.50222 | 0.50222 | 0.0 | 15.53 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 3.92 Output | 0.011085 | 0.011085 | 0.011085 | 0.0 | 0.34 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.03 Other | | 0.3488 | | | 10.79 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: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 286 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 : 129806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129806 -3575.2816 -3575.2816 -1202.4855 -9169.1619 8692.1416 -3130.4363 -3575.2816 0 129900 -3575.2865 -3575.2865 27.660095 -7.8416753 62.72102 28.10094 -3575.2865 0 130000 -3575.2865 -3575.2865 -6.3627882 -6.1418476 -6.009173 -6.9373439 -3575.2865 0 130100 -3575.2865 -3575.2865 0.82511431 -0.72870562 4.3570954 -1.1530468 -3575.2865 0 130200 -3575.2865 -3575.2865 0.0072550433 0.011138791 0.01811443 -0.0074880918 -3575.2865 0 130300 -3575.2865 -3575.2865 0.00025107061 0.00055839397 -0.00025222898 0.00044704683 -3575.2865 0 130400 -3575.2865 -3575.2865 8.5561909e-05 -0.0001001649 0.00025047064 0.00010637999 -3575.2865 0 130500 -3575.2865 -3575.2865 1.7531917e-06 4.1963641e-06 -1.5500505e-06 2.6132615e-06 -3575.2865 0 130600 -3575.2865 -3575.2865 4.656391e-07 6.758197e-07 5.1243768e-07 2.0865993e-07 -3575.2865 0 130689 -3575.2865 -3575.2865 -1.7482693e-09 -1.049544e-07 7.2731729e-08 2.6977862e-08 -3575.2865 0 Loop time of 2.87836 on 1 procs for 883 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 = -3575.28159404 -3575.28650947 -3575.28650947 Force two-norm initial, final = 13.7843 1.42132e-10 Force max component initial, final = 9.68249 1.10853e-10 Final line search alpha, max atom move = 1 1.10853e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1132 | 2.1132 | 2.1132 | 0.0 | 73.42 Neigh | 0.42833 | 0.42833 | 0.42833 | 0.0 | 14.88 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 3.50 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.015661 | 0.015661 | 0.015661 | 0.0 | 0.54 Other | | 0.2203 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130689 -3574.5811 -3574.5811 3303.3006 626.05886 502.17136 8781.6716 -3574.5811 0 130700 -3574.5962 -3574.5962 -69.430731 121.7086 165.82772 -495.82851 -3574.5962 0 130800 -3574.5999 -3574.5999 163.76482 128.73519 16.69008 345.86919 -3574.5999 0 130900 -3574.6 -3574.6 0.92141861 48.661687 24.909541 -70.806972 -3574.6 0 131000 -3574.6 -3574.6 32.702241 50.821113 8.4766659 38.808944 -3574.6 0 131100 -3574.6 -3574.6 9.0869138 -0.40412939 22.484265 5.1806057 -3574.6 0 131200 -3574.6 -3574.6 -2.8025543 -0.54412155 -1.5784561 -6.2850853 -3574.6 0 131300 -3574.6 -3574.6 0.02734504 -0.26283829 -0.22517105 0.57004446 -3574.6 0 131400 -3574.6 -3574.6 9.2520793e-05 9.3948341e-05 9.2348229e-05 9.126581e-05 -3574.6 0 131452 -3574.6 -3574.6 -7.259052e-08 8.7474912e-08 1.2334779e-07 -4.2859426e-07 -3574.6 0 Loop time of 3.07567 on 1 procs for 763 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 = -3574.58109678 -3574.59995568 -3574.59995568 Force two-norm initial, final = 9.75802 9.74218e-10 Force max component initial, final = 9.27289 4.52551e-10 Final line search alpha, max atom move = 1 4.52551e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1379 | 2.1379 | 2.1379 | 0.0 | 69.51 Neigh | 0.47849 | 0.47849 | 0.47849 | 0.0 | 15.56 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 4.17 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.03 Other | | 0.3298 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 216 Dangerous builds = 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 : 131452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131452 -3573.8768 -3573.8768 3439.7409 -8178.055 9244.4428 9252.8349 -3573.8768 0 131500 -3573.8986 -3573.8986 -292.90994 -412.03536 6.6841033 -473.37855 -3573.8986 0 131600 -3573.8994 -3573.8994 -124.68993 -77.519361 -149.06825 -147.48217 -3573.8994 0 131700 -3573.8994 -3573.8994 3.7598642 3.1672414 3.339922 4.7724294 -3573.8994 0 131800 -3573.8994 -3573.8994 -24.638682 17.855902 -37.420464 -54.351484 -3573.8994 0 131900 -3573.8994 -3573.8994 -0.025620253 0.2153029 -0.11916415 -0.17299951 -3573.8994 0 132000 -3573.8994 -3573.8994 -0.13556436 -0.14460917 -0.17745759 -0.084626312 -3573.8994 0 132100 -3573.8994 -3573.8994 0.059251423 -0.11482708 -0.050946719 0.34352806 -3573.8994 0 132200 -3573.8994 -3573.8994 0.016307861 0.02538252 0.046054918 -0.022513854 -3573.8994 0 132300 -3573.8994 -3573.8994 0.014593118 0.012377031 0.014512795 0.016889529 -3573.8994 0 132400 -3573.8994 -3573.8994 -7.7168385e-05 -9.76527e-05 -8.8911544e-05 -4.494091e-05 -3573.8994 0 132451 -3573.8994 -3573.8994 -2.4824605e-05 -2.4322692e-05 -3.2526811e-05 -1.7624313e-05 -3573.8994 0 Loop time of 4.37084 on 1 procs for 999 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.8768199 -3573.89943628 -3573.89943628 Force two-norm initial, final = 16.5729 4.78188e-08 Force max component initial, final = 9.77157 3.43472e-08 Final line search alpha, max atom move = 1 3.43472e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2973 | 3.2973 | 3.2973 | 0.0 | 75.44 Neigh | 0.48426 | 0.48426 | 0.48426 | 0.0 | 11.08 Comm | 0.17566 | 0.17566 | 0.17566 | 0.0 | 4.02 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.03 Other | | 0.4122 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 214 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132451 -3572.6999 -3572.6999 5814.4227 -7191.2053 9072.3456 15562.128 -3572.6999 0 132500 -3572.7538 -3572.7538 80.96929 61.940292 292.7674 -111.79983 -3572.7538 0 132600 -3572.7563 -3572.7563 181.37529 341.36902 -46.741308 249.49817 -3572.7563 0 132700 -3572.7564 -3572.7564 5.1619417 6.2978807 15.464291 -6.2763465 -3572.7564 0 132800 -3572.7564 -3572.7564 2.7699967 1.1725191 4.5965836 2.5408874 -3572.7564 0 132900 -3572.7564 -3572.7564 1.7227131 5.1668595 -0.87142157 0.87270146 -3572.7564 0 133000 -3572.7564 -3572.7564 -1.4689169 -1.662539 0.56259733 -3.3068092 -3572.7564 0 133100 -3572.7564 -3572.7564 0.065143569 0.1032626 -0.66546878 0.75763689 -3572.7564 0 133200 -3572.7564 -3572.7564 0.055258251 -0.019723395 -0.4022597 0.58775785 -3572.7564 0 133300 -3572.7564 -3572.7564 -0.0011849502 -6.2088624e-05 -0.0025114396 -0.00098132245 -3572.7564 0 133400 -3572.7564 -3572.7564 -0.00023097634 -0.00022688303 -0.0002293523 -0.00023669368 -3572.7564 0 133500 -3572.7564 -3572.7564 -9.7750816e-08 -8.4782511e-06 8.0881887e-06 9.6809988e-08 -3572.7564 0 133556 -3572.7564 -3572.7564 -4.5981909e-08 2.6675306e-07 -5.2822012e-07 1.2352134e-07 -3572.7564 0 Loop time of 4.11377 on 1 procs for 1105 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 = -3572.69986604 -3572.75638246 -3572.75638246 Force two-norm initial, final = 21.0954 8.68627e-10 Force max component initial, final = 16.4366 5.5793e-10 Final line search alpha, max atom move = 1 5.5793e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1098 | 3.1098 | 3.1098 | 0.0 | 75.60 Neigh | 0.49602 | 0.49602 | 0.49602 | 0.0 | 12.06 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 2.63 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.03 Other | | 0.3979 | | | 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: 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 = 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 : 133556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133556 -3571.3899 -3571.3899 6634.2817 -5965.9823 8012.1029 17856.725 -3571.3899 0 133600 -3571.458 -3571.458 -197.78912 50.280984 81.342951 -724.99129 -3571.458 0 133700 -3571.4616 -3571.4616 32.921745 14.629437 61.294974 22.840823 -3571.4616 0 133800 -3571.4617 -3571.4617 -2.6887797 6.8695581 -7.2370927 -7.6988045 -3571.4617 0 133900 -3571.4617 -3571.4617 0.90210592 -2.4501043 4.2368201 0.91960203 -3571.4617 0 134000 -3571.4617 -3571.4617 4.91152 1.3527189 14.626146 -1.2443055 -3571.4617 0 134100 -3571.4617 -3571.4617 0.22570357 0.18421878 0.042429839 0.45046209 -3571.4617 0 134200 -3571.4617 -3571.4617 0.0083801097 0.00072354886 -0.0050562826 0.029473063 -3571.4617 0 134300 -3571.4617 -3571.4617 -0.0098716681 -0.011563145 -0.012560996 -0.0054908631 -3571.4617 0 134400 -3571.4617 -3571.4617 -0.0069144078 0.0044629122 -0.01376347 -0.011442665 -3571.4617 0 134500 -3571.4617 -3571.4617 -0.00075715442 0.00060678521 -0.00042164937 -0.0024565991 -3571.4617 0 134550 -3571.4617 -3571.4617 -0.0012497948 -0.00032321756 0.0026841694 -0.0061103362 -3571.4617 0 Loop time of 3.63159 on 1 procs for 994 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 = -3571.38993823 -3571.46168173 -3571.46168173 Force two-norm initial, final = 22.3645 7.24042e-06 Force max component initial, final = 18.8642 6.45472e-06 Final line search alpha, max atom move = 1 6.45472e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4357 | 2.4357 | 2.4357 | 0.0 | 67.07 Neigh | 0.63052 | 0.63052 | 0.63052 | 0.0 | 17.36 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 3.51 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.03 Other | | 0.4364 | | | 12.02 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 233 Dangerous builds = 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 : 134550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134550 -3570.1571 -3570.1571 6296.3728 -4925.8017 6698.6628 17116.257 -3570.1571 0 134600 -3570.2201 -3570.2201 -1159.9695 1422.7307 -2838.1107 -2064.5286 -3570.2201 0 134700 -3570.2224 -3570.2224 -2.2453827 -76.934011 -125.34736 195.54522 -3570.2224 0 134800 -3570.2225 -3570.2225 21.570745 12.938007 36.579839 15.194389 -3570.2225 0 134900 -3570.2225 -3570.2225 4.7740723 2.5364308 7.5400707 4.2457154 -3570.2225 0 135000 -3570.2225 -3570.2225 -0.35262311 -0.11227631 -0.68098233 -0.2646107 -3570.2225 0 135100 -3570.2225 -3570.2225 0.088104403 0.032446748 -0.19258058 0.42444704 -3570.2225 0 135200 -3570.2225 -3570.2225 0.063170143 0.090483665 0.075625527 0.023401237 -3570.2225 0 135300 -3570.2225 -3570.2225 0.00013650374 0.00018038053 0.00015108931 7.8041379e-05 -3570.2225 0 135400 -3570.2225 -3570.2225 -1.0228771e-07 -7.9818594e-07 6.2422248e-07 -1.3289965e-07 -3570.2225 0 135489 -3570.2225 -3570.2225 6.512692e-08 3.1820248e-08 1.317098e-07 3.1850712e-08 -3570.2225 0 Loop time of 3.77678 on 1 procs for 939 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 = -3570.15706147 -3570.2225331 -3570.2225331 Force two-norm initial, final = 20.8439 1.82788e-10 Force max component initial, final = 18.0864 1.39198e-10 Final line search alpha, max atom move = 1 1.39198e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6619 | 2.6619 | 2.6619 | 0.0 | 70.48 Neigh | 0.62518 | 0.62518 | 0.62518 | 0.0 | 16.55 Comm | 0.19255 | 0.19255 | 0.19255 | 0.0 | 5.10 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.03 Other | | 0.2958 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 229 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135489 -3569.1201 -3569.1201 5411.7478 -3665.3755 5362.1078 14538.511 -3569.1201 0 135500 -3569.1582 -3569.1582 -884.8147 -1392.8195 -998.03374 -263.59089 -3569.1582 0 135600 -3569.1672 -3569.1672 203.38378 -165.62501 611.35386 164.42249 -3569.1672 0 135700 -3569.1676 -3569.1676 -65.416718 -194.99272 1.9218215 -3.1792595 -3569.1676 0 135800 -3569.1676 -3569.1676 -105.26643 -97.756085 18.085541 -236.12875 -3569.1676 0 135900 -3569.1676 -3569.1676 -0.026544898 -0.00095628701 -0.061274577 -0.017403829 -3569.1676 0 136000 -3569.1676 -3569.1676 -0.0043679196 0.0041305819 -0.0039272272 -0.013307113 -3569.1676 0 136100 -3569.1676 -3569.1676 -0.0027658459 0.0046268716 -0.0040329257 -0.0088914836 -3569.1676 0 136200 -3569.1676 -3569.1676 -0.00020917488 -0.00020959618 -0.00022178103 -0.00019614743 -3569.1676 0 136243 -3569.1676 -3569.1676 4.5232075e-05 7.1115635e-05 1.7823238e-05 4.6757353e-05 -3569.1676 0 Loop time of 3.16036 on 1 procs for 754 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 = -3569.12005958 -3569.16763316 -3569.16763316 Force two-norm initial, final = 17.4635 9.49937e-08 Force max component initial, final = 15.3662 7.51861e-08 Final line search alpha, max atom move = 1 7.51861e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1456 | 2.1456 | 2.1456 | 0.0 | 67.89 Neigh | 0.5271 | 0.5271 | 0.5271 | 0.0 | 16.68 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 4.03 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.03 Other | | 0.3592 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 190 Dangerous builds = 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 : 136243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136243 -3568.3408 -3568.3408 4008.6527 -2618.4677 3725.1056 10919.32 -3568.3408 0 136300 -3568.3671 -3568.3671 30.262034 154.89579 19.732633 -83.842321 -3568.3671 0 136400 -3568.368 -3568.368 21.23564 37.438826 -3.364426 29.63252 -3568.368 0 136500 -3568.368 -3568.368 -5.4674385 -1.5338967 -6.2953036 -8.5731153 -3568.368 0 136600 -3568.368 -3568.368 -1.4742917 -1.5805537 -2.4540728 -0.38824841 -3568.368 0 136700 -3568.368 -3568.368 -0.87098888 -3.0963015 1.5696881 -1.0863532 -3568.368 0 136800 -3568.368 -3568.368 -0.7943063 -0.078195411 -1.4242742 -0.88044925 -3568.368 0 136900 -3568.368 -3568.368 -0.062040855 -0.12077465 -0.00030704097 -0.065040873 -3568.368 0 137000 -3568.368 -3568.368 6.0073552e-05 0.0023815829 0.001083103 -0.0032844652 -3568.368 0 137083 -3568.368 -3568.368 -0.00016348788 -0.00013057503 -0.00016175273 -0.00019813588 -3568.368 0 Loop time of 3.62877 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 = -3568.34082769 -3568.36802903 -3568.36802903 Force two-norm initial, final = 12.9883 3.0684e-07 Force max component initial, final = 11.5434 2.09455e-07 Final line search alpha, max atom move = 1 2.09455e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5774 | 2.5774 | 2.5774 | 0.0 | 71.03 Neigh | 0.56984 | 0.56984 | 0.56984 | 0.0 | 15.70 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 3.31 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.03 Other | | 0.3601 | | | 9.92 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: 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 = 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 : 137083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137083 -3567.8522 -3567.8522 2468.7321 -1666.6295 2215.608 6857.2178 -3567.8522 0 137100 -3567.8612 -3567.8612 249.54119 311.67449 400.83414 36.114941 -3567.8612 0 137200 -3567.863 -3567.863 0.028539027 -80.664723 44.676459 36.073881 -3567.863 0 137300 -3567.863 -3567.863 -9.148743 -4.0439396 -6.2507228 -17.151567 -3567.863 0 137400 -3567.863 -3567.863 -14.318864 5.8846117 -19.766683 -29.074522 -3567.863 0 137500 -3567.863 -3567.863 -2.7730862 -8.1290756 -2.0299817 1.8397988 -3567.863 0 137600 -3567.863 -3567.863 -0.0062482411 3.7492807 -0.54601508 -3.2220103 -3567.863 0 137700 -3567.863 -3567.863 -0.29866028 0.36506049 -0.34371058 -0.91733076 -3567.863 0 137800 -3567.863 -3567.863 0.19910253 0.18510858 -0.23057765 0.64277667 -3567.863 0 137900 -3567.863 -3567.863 -0.0016110277 -0.014684498 0.082010916 -0.072159501 -3567.863 0 138000 -3567.863 -3567.863 0.025884495 0.0036386822 0.027317477 0.046697326 -3567.863 0 138100 -3567.863 -3567.863 2.5239563e-05 -0.0019627913 -8.1788205e-05 0.0021202982 -3567.863 0 138200 -3567.863 -3567.863 2.4677094e-06 1.0204652e-05 -8.580105e-06 5.7785817e-06 -3567.863 0 138300 -3567.863 -3567.863 4.8762351e-07 -8.0523036e-07 -2.7780561e-09 2.270879e-06 -3567.863 0 138340 -3567.863 -3567.863 3.6984889e-08 -1.793602e-07 2.269261e-07 6.3388769e-08 -3567.863 0 Loop time of 4.44621 on 1 procs for 1257 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 = -3567.85216343 -3567.86304262 -3567.86304262 Force two-norm initial, final = 8.12349 3.70538e-10 Force max component initial, final = 7.2503 2.39955e-10 Final line search alpha, max atom move = 1 2.39955e-10 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3525 | 3.3525 | 3.3525 | 0.0 | 75.40 Neigh | 0.4202 | 0.4202 | 0.4202 | 0.0 | 9.45 Comm | 0.20151 | 0.20151 | 0.20151 | 0.0 | 4.53 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.013199 | 0.013199 | 0.013199 | 0.0 | 0.30 Other | | 0.4585 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 138340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138340 -3567.6698 -3567.6698 1101.568 -557.47059 1084.8464 2777.3282 -3567.6698 0 138400 -3567.6714 -3567.6714 210.70205 -41.872231 211.59701 462.38137 -3567.6714 0 138500 -3567.6715 -3567.6715 -1.4571855 -16.374686 0.34647116 11.656659 -3567.6715 0 138600 -3567.6715 -3567.6715 0.42670056 0.013977134 0.030209868 1.2359147 -3567.6715 0 138700 -3567.6715 -3567.6715 -0.18208932 -0.44848392 -0.060904279 -0.036879752 -3567.6715 0 138800 -3567.6715 -3567.6715 -0.15678488 -0.28596422 -0.14738896 -0.037001448 -3567.6715 0 138900 -3567.6715 -3567.6715 -0.042465789 0.14597542 0.065980489 -0.33935327 -3567.6715 0 139000 -3567.6715 -3567.6715 0.026181883 0.029029471 -0.066801234 0.11631741 -3567.6715 0 139100 -3567.6715 -3567.6715 -0.00057894333 -0.00093342013 -0.0016613523 0.00085794249 -3567.6715 0 139200 -3567.6715 -3567.6715 -0.00012290148 -0.00012519607 -0.00013864888 -0.0001048595 -3567.6715 0 139300 -3567.6715 -3567.6715 -5.4420047e-06 -1.3666862e-06 -9.8617111e-06 -5.0976168e-06 -3567.6715 0 139313 -3567.6715 -3567.6715 5.5531388e-07 -2.0743306e-07 1.2833481e-06 5.9002656e-07 -3567.6715 0 Loop time of 3.78293 on 1 procs for 973 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 = -3567.66976229 -3567.67146699 -3567.67146699 Force two-norm initial, final = 3.31899 1.57876e-09 Force max component initial, final = 2.93683 1.3571e-09 Final line search alpha, max atom move = 1 1.3571e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8705 | 2.8705 | 2.8705 | 0.0 | 75.88 Neigh | 0.33666 | 0.33666 | 0.33666 | 0.0 | 8.90 Comm | 0.18143 | 0.18143 | 0.18143 | 0.0 | 4.80 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.03 Other | | 0.393 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139313 -3567.7952 -3567.7952 -640.64645 265.11274 -550.32007 -1636.732 -3567.7952 0 139400 -3567.7958 -3567.7958 4.5969696 -32.709187 55.027933 -8.527837 -3567.7958 0 139500 -3567.7958 -3567.7958 0.66748628 9.1834267 2.3263632 -9.5073311 -3567.7958 0 139600 -3567.7958 -3567.7958 -1.387964 -1.1118279 -3.1912425 0.13917859 -3567.7958 0 139700 -3567.7958 -3567.7958 -0.047287657 0.011203965 0.067786896 -0.22085383 -3567.7958 0 139800 -3567.7958 -3567.7958 0.006112553 0.0015232564 0.010489598 0.0063248043 -3567.7958 0 139900 -3567.7958 -3567.7958 0.00027658484 -0.0002289004 -4.7451178e-05 0.0011061061 -3567.7958 0 140000 -3567.7958 -3567.7958 -2.6634494e-06 -9.095661e-05 -3.9180857e-05 0.00012214712 -3567.7958 0 140100 -3567.7958 -3567.7958 2.5804463e-07 -3.931322e-06 -4.1022487e-06 8.8077045e-06 -3567.7958 0 140186 -3567.7958 -3567.7958 -7.0370415e-08 -1.5620691e-07 -3.2177529e-08 -2.2726806e-08 -3567.7958 0 Loop time of 3.01192 on 1 procs for 873 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.79515843 -3567.79576629 -3567.79576629 Force two-norm initial, final = 1.91513 1.9506e-10 Force max component initial, final = 1.73081 1.6518e-10 Final line search alpha, max atom move = 1 1.6518e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1535 | 2.1535 | 2.1535 | 0.0 | 71.50 Neigh | 0.4063 | 0.4063 | 0.4063 | 0.0 | 13.49 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 3.50 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.03 Other | | 0.3456 | | | 11.47 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: 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 = 146 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 : 140186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140186 -3568.2269 -3568.2269 -2138.5804 1291.5589 -1914.4006 -5792.8996 -3568.2269 0 140200 -3568.2333 -3568.2333 115.67529 -550.46433 -232.13285 1129.623 -3568.2333 0 140300 -3568.2347 -3568.2347 -132.78976 -129.99057 -233.62193 -34.756765 -3568.2347 0 140400 -3568.2347 -3568.2347 5.2139433 -6.961639 15.531388 7.0720812 -3568.2347 0 140500 -3568.2347 -3568.2347 -5.2571992 -32.450385 11.154382 5.524405 -3568.2347 0 140600 -3568.2347 -3568.2347 1.1760167 1.4120315 0.54675456 1.569264 -3568.2347 0 140644 -3568.2347 -3568.2347 0.0511383 -0.41174512 -0.32217145 0.88733147 -3568.2347 0 Loop time of 1.86073 on 1 procs for 458 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 = -3568.22686113 -3568.23468033 -3568.23468033 Force two-norm initial, final = 6.83673 0.00115322 Force max component initial, final = 6.1257 0.00093832 Final line search alpha, max atom move = 1 0.00093832 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 66.42 Neigh | 0.40951 | 0.40951 | 0.40951 | 0.0 | 22.01 Comm | 0.059391 | 0.059391 | 0.059391 | 0.0 | 3.19 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.03 Other | | 0.1554 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 188 Dangerous builds = 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 : 140644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140644 -3568.952 -3568.952 -3386.6389 2458.634 -3209.8839 -9408.6669 -3568.952 0 140700 -3568.973 -3568.973 -104.67399 43.073845 -273.8112 -83.284621 -3568.973 0 140800 -3568.9737 -3568.9737 79.42408 86.173402 62.840254 89.258584 -3568.9737 0 140900 -3568.9737 -3568.9737 -1.8854066 -2.668011 4.9250862 -7.9132951 -3568.9737 0 141000 -3568.9738 -3568.9738 0.46889895 0.28010471 0.56487457 0.56171757 -3568.9738 0 141100 -3568.9738 -3568.9738 -0.033927463 0.22169525 -0.27888003 -0.044597608 -3568.9738 0 141200 -3568.9738 -3568.9738 0.056029165 0.02980238 0.29001147 -0.15172635 -3568.9738 0 141300 -3568.9738 -3568.9738 0.011768353 0.020694378 0.0078803349 0.0067303478 -3568.9738 0 141400 -3568.9738 -3568.9738 -0.0006380526 -0.00085690499 -0.00040871671 -0.0006485361 -3568.9738 0 141494 -3568.9738 -3568.9738 6.7793974e-07 4.9351042e-07 5.5689357e-07 9.8341522e-07 -3568.9738 0 Loop time of 2.85054 on 1 procs for 850 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 = -3568.95204302 -3568.97375043 -3568.97375043 Force two-norm initial, final = 11.2368 1.87875e-09 Force max component initial, final = 9.9483 1.03984e-09 Final line search alpha, max atom move = 1 1.03984e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.004 | 2.004 | 2.004 | 0.0 | 70.30 Neigh | 0.42164 | 0.42164 | 0.42164 | 0.0 | 14.79 Comm | 0.091853 | 0.091853 | 0.091853 | 0.0 | 3.22 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.03 Other | | 0.3319 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 141494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141494 -3569.9414 -3569.9414 -4741.5646 3132.1098 -4565.223 -12791.581 -3569.9414 0 141500 -3569.9686 -3569.9686 -2108.5229 -1235.7917 -3082.9462 -2006.8307 -3569.9686 0 141600 -3569.9812 -3569.9812 115.29894 52.289291 -145.4811 439.08862 -3569.9812 0 141700 -3569.9817 -3569.9817 -5.358064 9.2974173 -18.656391 -6.7152179 -3569.9817 0 141800 -3569.9817 -3569.9817 -5.4206276 -4.4564074 -12.141207 0.3357311 -3569.9817 0 141900 -3569.9817 -3569.9817 0.13185192 0.23314565 0.089246285 0.073163831 -3569.9817 0 142000 -3569.9817 -3569.9817 -0.27329868 -1.0973927 0.28769419 -0.010197568 -3569.9817 0 142073 -3569.9817 -3569.9817 -0.0019284436 -0.010926015 0.0067489552 -0.0016082713 -3569.9817 0 Loop time of 2.37148 on 1 procs for 579 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 = -3569.94136186 -3569.98172085 -3569.98172085 Force two-norm initial, final = 15.2846 2.7278e-05 Force max component initial, final = 13.5233 1.15479e-05 Final line search alpha, max atom move = 1 1.15479e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6027 | 1.6027 | 1.6027 | 0.0 | 67.58 Neigh | 0.45221 | 0.45221 | 0.45221 | 0.0 | 19.07 Comm | 0.085674 | 0.085674 | 0.085674 | 0.0 | 3.61 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.03 Other | | 0.2301 | | | 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: 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 = 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 : 142073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142073 -3571.1371 -3571.1371 -5529.6798 4239.4565 -5791.4019 -15037.094 -3571.1371 0 142100 -3571.1885 -3571.1885 611.80788 1060.7703 -363.727 1138.3803 -3571.1885 0 142200 -3571.1947 -3571.1947 123.30368 286.9719 -53.285098 136.22424 -3571.1947 0 142300 -3571.1948 -3571.1948 -30.662034 -69.613509 -28.869956 6.4973636 -3571.1948 0 142400 -3571.1948 -3571.1948 -0.86780152 -0.3000036 0.75289264 -3.0562936 -3571.1948 0 142500 -3571.1948 -3571.1948 0.77010932 0.83314398 1.5159625 -0.038778524 -3571.1948 0 142600 -3571.1948 -3571.1948 0.36353568 -0.064340799 1.2236868 -0.068738977 -3571.1948 0 142700 -3571.1948 -3571.1948 0.12102259 0.30895853 0.0065980301 0.04751121 -3571.1948 0 142800 -3571.1948 -3571.1948 0.10876942 0.066278914 0.15427603 0.10575331 -3571.1948 0 142900 -3571.1948 -3571.1948 -0.0019467956 0.012524484 -0.0025009773 -0.015863893 -3571.1948 0 143000 -3571.1948 -3571.1948 0.00012992221 0.00025894202 2.2475557e-05 0.00010834907 -3571.1948 0 143100 -3571.1948 -3571.1948 -1.382037e-06 -0.00011449907 9.24025e-05 1.7950463e-05 -3571.1948 0 143195 -3571.1948 -3571.1948 1.3789633e-07 1.4645292e-07 9.9862864e-08 1.6737322e-07 -3571.1948 0 Loop time of 4.15327 on 1 procs for 1122 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.13711808 -3571.19476584 -3571.19476584 Force two-norm initial, final = 18.2648 3.49757e-10 Force max component initial, final = 15.8941 1.7692e-10 Final line search alpha, max atom move = 1 1.7692e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.11 | 3.11 | 3.11 | 0.0 | 74.88 Neigh | 0.57163 | 0.57163 | 0.57163 | 0.0 | 13.76 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 3.64 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.011519 | 0.011519 | 0.011519 | 0.0 | 0.28 Other | | 0.3087 | | | 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: 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 = 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 : 143195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143195 -3572.4343 -3572.4343 -6017.2468 5195.9054 -6984.6555 -16262.99 -3572.4343 0 143200 -3572.4775 -3572.4775 3881.0879 13015.642 1049.0443 -2421.423 -3572.4775 0 143300 -3572.5014 -3572.5014 -80.153325 47.778343 -157.69151 -130.54681 -3572.5014 0 143400 -3572.5016 -3572.5016 -5.9871377 -8.4473683 -26.506863 16.992818 -3572.5016 0 143500 -3572.5016 -3572.5016 15.754179 24.123132 24.335061 -1.1956553 -3572.5016 0 143600 -3572.5016 -3572.5016 -1.3855855 -3.6454564 -0.39302058 -0.11827935 -3572.5016 0 143700 -3572.5016 -3572.5016 5.4772581 -6.511314 10.160311 12.782778 -3572.5016 0 143767 -3572.5016 -3572.5016 -0.70246515 -0.66187394 -0.98392994 -0.46159158 -3572.5016 0 Loop time of 2.2775 on 1 procs for 572 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 = -3572.43429299 -3572.50158346 -3572.50158346 Force two-norm initial, final = 20.1726 0.00144369 Force max component initial, final = 17.1859 0.00103961 Final line search alpha, max atom move = 1 0.00103961 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5084 | 1.5084 | 1.5084 | 0.0 | 66.23 Neigh | 0.48929 | 0.48929 | 0.48929 | 0.0 | 21.48 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 4.83 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.0072725 | 0.0072725 | 0.0072725 | 0.0 | 0.32 Other | | 0.1623 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 236 Dangerous builds = 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 : 143767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143767 -3573.6573 -3573.6573 -5423.546 6461.5816 -7948.6033 -14783.616 -3573.6573 0 143800 -3573.7109 -3573.7109 652.77312 848.51746 529.94774 579.85415 -3573.7109 0 143900 -3573.7152 -3573.7152 -2.6799279 2.7308713 76.696026 -87.46668 -3573.7152 0 144000 -3573.7152 -3573.7152 7.0525158 41.423299 -60.115805 39.850054 -3573.7152 0 144100 -3573.7152 -3573.7152 -15.575799 -20.364951 -24.588768 -1.7736785 -3573.7152 0 144200 -3573.7152 -3573.7152 1.7110166 3.7326984 3.3853122 -1.9849608 -3573.7152 0 144300 -3573.7152 -3573.7152 1.1083975 2.0902116 0.96032292 0.27465789 -3573.7152 0 144400 -3573.7152 -3573.7152 0.1630462 0.19726737 -0.020388254 0.31225948 -3573.7152 0 144500 -3573.7152 -3573.7152 -0.019301385 -0.018023265 -0.017898001 -0.021982889 -3573.7152 0 144600 -3573.7152 -3573.7152 -7.1967078e-05 -0.00047519384 0.00016003077 9.9261833e-05 -3573.7152 0 144700 -3573.7152 -3573.7152 -4.3631741e-07 2.3730823e-07 -2.5433305e-06 9.9707007e-07 -3573.7152 0 144787 -3573.7152 -3573.7152 -7.0043632e-09 -6.9832404e-09 -6.5061385e-08 5.1031536e-08 -3573.7152 0 Loop time of 4.03075 on 1 procs for 1020 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 = -3573.65725057 -3573.71524956 -3573.71524956 Force two-norm initial, final = 19.6052 1.37428e-10 Force max component initial, final = 15.6187 6.87318e-11 Final line search alpha, max atom move = 1 6.87318e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9496 | 2.9496 | 2.9496 | 0.0 | 73.18 Neigh | 0.46324 | 0.46324 | 0.46324 | 0.0 | 11.49 Comm | 0.20491 | 0.20491 | 0.20491 | 0.0 | 5.08 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.013445 | 0.013445 | 0.013445 | 0.0 | 0.33 Other | | 0.3993 | | | 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: 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 = 234 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144787 -3574.5308 -3574.5308 -3806.7496 7527.3886 -8548.6941 -10398.943 -3574.5308 0 144800 -3574.5553 -3574.5553 -3.3267723 821.75958 130.82193 -962.56183 -3574.5553 0 144900 -3574.5605 -3574.5605 -1.8822926 -72.988543 142.31761 -74.975948 -3574.5605 0 145000 -3574.5607 -3574.5607 3.3112562 4.7374309 18.817258 -13.62092 -3574.5607 0 145100 -3574.5607 -3574.5607 -1.2340437 -1.4013957 -3.4172845 1.1165491 -3574.5607 0 145200 -3574.5607 -3574.5607 -14.330564 -8.5233286 -21.332367 -13.135996 -3574.5607 0 145300 -3574.5607 -3574.5607 0.98410148 1.6642348 1.2252303 0.062839337 -3574.5607 0 145400 -3574.5607 -3574.5607 0.065387151 -0.054136596 -0.10599973 0.35629778 -3574.5607 0 145500 -3574.5607 -3574.5607 -0.00010288647 0.0019213078 -0.001510178 -0.00071978924 -3574.5607 0 145600 -3574.5607 -3574.5607 -5.620491e-06 -3.2109335e-05 1.6593916e-05 -1.3460542e-06 -3574.5607 0 145692 -3574.5607 -3574.5607 -1.2894845e-07 -3.4187696e-07 -9.5299883e-08 5.0331494e-08 -3574.5607 0 Loop time of 3.62765 on 1 procs for 905 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 = -3574.530771 -3574.56067871 -3574.56067871 Force two-norm initial, final = 16.6462 5.32546e-10 Force max component initial, final = 10.984 3.60966e-10 Final line search alpha, max atom move = 1 3.60966e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6365 | 2.6365 | 2.6365 | 0.0 | 72.68 Neigh | 0.59082 | 0.59082 | 0.59082 | 0.0 | 16.29 Comm | 0.12295 | 0.12295 | 0.12295 | 0.0 | 3.39 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.03 Other | | 0.2759 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145692 -3574.7153 -3574.7153 -679.84476 8524.0762 -8499.6982 -2063.9122 -3574.7153 0 145700 -3574.7182 -3574.7182 -134.31508 -183.97277 -160.08804 -58.884445 -3574.7182 0 145800 -3574.7186 -3574.7186 -43.467316 -75.602245 -4.4839025 -50.315801 -3574.7186 0 145900 -3574.7186 -3574.7186 0.99019302 1.0266311 0.25262842 1.6913196 -3574.7186 0 146000 -3574.7186 -3574.7186 2.0018707 3.4655786 1.3558056 1.1842278 -3574.7186 0 146100 -3574.7186 -3574.7186 1.5766211 2.9370903 1.8720877 -0.079314708 -3574.7186 0 146200 -3574.7186 -3574.7186 0.03026316 -0.082773616 0.22092778 -0.04736468 -3574.7186 0 146300 -3574.7186 -3574.7186 -0.12181518 -0.13579264 -0.20117891 -0.028473983 -3574.7186 0 146400 -3574.7186 -3574.7186 0.0080103243 0.012413659 0.011088645 0.00052866919 -3574.7186 0 146500 -3574.7186 -3574.7186 7.3745074e-05 7.2691077e-05 7.3279271e-05 7.5264875e-05 -3574.7186 0 146586 -3574.7186 -3574.7186 6.0452734e-07 1.3406582e-05 -1.3827384e-06 -1.0210262e-05 -3574.7186 0 Loop time of 3.36373 on 1 procs for 894 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 = -3574.71526029 -3574.71857508 -3574.71857508 Force two-norm initial, final = 12.9166 1.81381e-08 Force max component initial, final = 9.00229 1.41548e-08 Final line search alpha, max atom move = 1 1.41548e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6577 | 2.6577 | 2.6577 | 0.0 | 79.01 Neigh | 0.32492 | 0.32492 | 0.32492 | 0.0 | 9.66 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 2.99 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.03 Other | | 0.2793 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 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 : 146586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146586 -3573.9193 -3573.9193 3759.6906 8970.517 -7660.2234 9968.7783 -3573.9193 0 146600 -3573.9404 -3573.9404 1910.3274 2826.2195 998.86651 1905.8963 -3573.9404 0 146700 -3573.9449 -3573.9449 33.032305 49.938407 251.09749 -201.93898 -3573.9449 0 146800 -3573.945 -3573.945 -5.6198796 -2.6320247 -8.0002386 -6.2273756 -3573.945 0 146900 -3573.945 -3573.945 -15.534562 -12.393693 -8.8265624 -25.383431 -3573.945 0 147000 -3573.945 -3573.945 -1.1338101 -3.0145283 -1.0876158 0.70071365 -3573.945 0 147100 -3573.945 -3573.945 -0.3803491 -0.69064524 -0.46746382 0.01706174 -3573.945 0 147200 -3573.945 -3573.945 -0.24567796 1.0647722 0.057160462 -1.8589666 -3573.945 0 147300 -3573.945 -3573.945 -1.6694799 -1.7417141 -3.807731 0.54100533 -3573.945 0 147400 -3573.945 -3573.945 0.19419973 0.11116917 0.25016475 0.22126526 -3573.945 0 147500 -3573.945 -3573.945 4.4652871e-05 0.00015641559 -0.00017806383 0.00015560686 -3573.945 0 147600 -3573.945 -3573.945 -4.0632437e-06 -5.3291731e-06 -4.4332221e-06 -2.4273359e-06 -3573.945 0 147618 -3573.945 -3573.945 1.954498e-08 -8.1484767e-07 -1.2541185e-07 9.9889446e-07 -3573.945 0 Loop time of 3.08034 on 1 procs for 1032 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 = -3573.91932202 -3573.94498944 -3573.94498944 Force two-norm initial, final = 16.6402 2.54424e-09 Force max component initial, final = 10.5278 1.05486e-09 Final line search alpha, max atom move = 1 1.05486e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4091 | 2.4091 | 2.4091 | 0.0 | 78.21 Neigh | 0.32433 | 0.32433 | 0.32433 | 0.0 | 10.53 Comm | 0.096967 | 0.096967 | 0.096967 | 0.0 | 3.15 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.03 Other | | 0.2486 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 147618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147618 -3572.0876 -3572.0876 8611.4158 8413.8406 -6192.9369 23613.344 -3572.0876 0 147700 -3572.2141 -3572.2141 -4.4726057 -300.03785 -287.59785 574.21789 -3572.2141 0 147800 -3572.2155 -3572.2155 -15.799735 -19.230677 -0.36479899 -27.803728 -3572.2155 0 147900 -3572.2155 -3572.2155 -3.8810657 11.789067 -27.184747 3.752483 -3572.2155 0 148000 -3572.2155 -3572.2155 -4.9426333 3.6066036 -7.2755035 -11.159 -3572.2155 0 148100 -3572.2155 -3572.2155 -22.068608 -33.403331 -7.0966356 -25.705859 -3572.2155 0 148200 -3572.2155 -3572.2155 0.41131484 0.41207732 0.69882795 0.12303924 -3572.2155 0 148300 -3572.2155 -3572.2155 0.076742026 0.16107642 0.1430602 -0.073910547 -3572.2155 0 148400 -3572.2155 -3572.2155 -0.00079481492 0.00026874897 -0.0047891988 0.002136005 -3572.2155 0 148494 -3572.2155 -3572.2155 -0.00020114985 -0.00033620019 -0.00035394013 8.6690767e-05 -3572.2155 0 Loop time of 3.63083 on 1 procs for 876 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.08762644 -3572.21550936 -3572.21550936 Force two-norm initial, final = 28.36 5.24659e-07 Force max component initial, final = 24.9408 3.7402e-07 Final line search alpha, max atom move = 1 3.7402e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5589 | 2.5589 | 2.5589 | 0.0 | 70.48 Neigh | 0.69654 | 0.69654 | 0.69654 | 0.0 | 19.18 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 2.91 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.03 Other | | 0.2686 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 289 Dangerous builds = 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 : 148494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148494 -3569.4837 -3569.4837 12719.47 6997.6774 -4398.3253 35559.058 -3569.4837 0 148500 -3569.6667 -3569.6667 -1172.5815 3561.8313 -3076.6449 -4002.931 -3569.6667 0 148600 -3569.753 -3569.753 603.15805 455.10483 -315.44001 1669.8093 -3569.753 0 148700 -3569.7537 -3569.7537 -0.93912828 24.564646 15.594929 -42.97696 -3569.7537 0 148800 -3569.7538 -3569.7538 -15.236679 -16.708372 -16.835074 -12.166589 -3569.7538 0 148900 -3569.7538 -3569.7538 17.361893 13.420158 26.742446 11.923077 -3569.7538 0 149000 -3569.7538 -3569.7538 -0.94484267 -0.77820516 1.8136557 -3.8699786 -3569.7538 0 149100 -3569.7538 -3569.7538 1.03781 -0.80785019 4.7662694 -0.84498934 -3569.7538 0 149200 -3569.7538 -3569.7538 0.0081680108 -0.011596107 0.010201412 0.025898728 -3569.7538 0 149300 -3569.7538 -3569.7538 -0.0046646061 0.028233488 0.02020831 -0.062435617 -3569.7538 0 149400 -3569.7538 -3569.7538 3.5486604e-05 0.00018674503 -8.708191e-05 6.7966874e-06 -3569.7538 0 149500 -3569.7538 -3569.7538 6.9930625e-06 1.0386077e-05 8.3194972e-06 2.2736132e-06 -3569.7538 0 149532 -3569.7538 -3569.7538 -1.9743274e-06 -2.3466266e-06 -1.342395e-06 -2.2339606e-06 -3569.7538 0 Loop time of 4.9151 on 1 procs for 1038 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.48366671 -3569.75377069 -3569.75377069 Force two-norm initial, final = 40.2772 5.00128e-09 Force max component initial, final = 37.5698 2.48053e-09 Final line search alpha, max atom move = 1 2.48053e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2907 | 3.2907 | 3.2907 | 0.0 | 66.95 Neigh | 0.98874 | 0.98874 | 0.98874 | 0.0 | 20.12 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 3.14 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.03 Other | | 0.4795 | | | 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: 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 = 342 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149532 -3566.5201 -3566.5201 15235.982 4929.2719 -2795.1517 43573.825 -3566.5201 0 149600 -3566.8955 -3566.8955 414.62096 259.09055 355.01745 629.75487 -3566.8955 0 149700 -3566.9006 -3566.9006 73.984866 197.1753 -39.900812 64.68011 -3566.9006 0 149800 -3566.9007 -3566.9007 -22.065558 36.94938 -19.845143 -83.300912 -3566.9007 0 149900 -3566.9008 -3566.9008 -35.579363 -42.501742 -7.8204388 -56.415907 -3566.9008 0 150000 -3566.9008 -3566.9008 -2.1088992 1.1724928 -1.4742351 -6.0249551 -3566.9008 0 150100 -3566.9008 -3566.9008 0.36976976 1.8112686 0.61522958 -1.3171889 -3566.9008 0 150200 -3566.9008 -3566.9008 -0.33010998 -0.52457498 -1.4509166 0.98516161 -3566.9008 0 150300 -3566.9008 -3566.9008 -0.594313 -0.44544068 -1.2010411 -0.1364572 -3566.9008 0 150400 -3566.9008 -3566.9008 -0.011072871 -0.0036592094 -0.01295981 -0.016599593 -3566.9008 0 150500 -3566.9008 -3566.9008 -0.027802093 -0.0098897086 -0.012804802 -0.060711767 -3566.9008 0 150600 -3566.9008 -3566.9008 1.8095631e-06 0.00034921536 -0.0003275147 -1.6271965e-05 -3566.9008 0 150700 -3566.9008 -3566.9008 4.695217e-07 8.7362917e-07 1.553405e-06 -1.0184691e-06 -3566.9008 0 150769 -3566.9008 -3566.9008 9.4439695e-08 2.1571891e-08 8.8401217e-08 1.7334598e-07 -3566.9008 0 Loop time of 5.23995 on 1 procs for 1237 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.52014574 -3566.90076448 -3566.90076448 Force two-norm initial, final = 48.4914 2.20273e-10 Force max component initial, final = 46.0591 1.83213e-10 Final line search alpha, max atom move = 1 1.83213e-10 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8121 | 3.8121 | 3.8121 | 0.0 | 72.75 Neigh | 0.75012 | 0.75012 | 0.75012 | 0.0 | 14.32 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 3.84 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.03 Other | | 0.4745 | | | 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: 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 = 288 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 : 150769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150769 -3563.5446 -3563.5446 15860.882 2788.6653 -1608.5958 46402.576 -3563.5446 0 150800 -3563.9365 -3563.9365 927.86032 238.53111 2160.2786 384.77125 -3563.9365 0 150900 -3563.9625 -3563.9625 -557.62597 -294.1761 -1096.5247 -282.17707 -3563.9625 0 151000 -3563.9642 -3563.9642 11.341542 22.138018 -21.38338 33.269989 -3563.9642 0 151100 -3563.9643 -3563.9643 -7.3263869 -16.02332 -9.3351718 3.3793314 -3563.9643 0 151200 -3563.9643 -3563.9643 1.1486728 3.3456449 -0.56732536 0.66769891 -3563.9643 0 151300 -3563.9643 -3563.9643 0.456051 -0.35616492 0.93534461 0.78897331 -3563.9643 0 151400 -3563.9643 -3563.9643 0.045407734 -0.065273117 0.2217732 -0.020276879 -3563.9643 0 151500 -3563.9643 -3563.9643 -0.0041588965 0.0086634979 0.018874233 -0.04001442 -3563.9643 0 151600 -3563.9643 -3563.9643 3.5412731e-05 -1.0115053e-05 7.7046527e-05 3.9306718e-05 -3563.9643 0 151700 -3563.9643 -3563.9643 9.1487476e-07 1.8559534e-06 3.5342117e-07 5.3524968e-07 -3563.9643 0 151750 -3563.9643 -3563.9643 -1.0228381e-06 -2.4149262e-06 1.2959145e-06 -1.9495026e-06 -3563.9643 0 Loop time of 4.82099 on 1 procs for 981 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.54460897 -3563.96426934 -3563.96426934 Force two-norm initial, final = 51.3377 3.71414e-09 Force max component initial, final = 49.077 2.55598e-09 Final line search alpha, max atom move = 1 2.55598e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3472 | 3.3472 | 3.3472 | 0.0 | 69.43 Neigh | 0.78818 | 0.78818 | 0.78818 | 0.0 | 16.35 Comm | 0.18436 | 0.18436 | 0.18436 | 0.0 | 3.82 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.02 Other | | 0.4999 | | | 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: 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 = 314 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 : 151750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151750 -3560.7576 -3560.7576 15264.05 767.19341 -781.54673 45806.504 -3560.7576 0 151800 -3561.1457 -3561.1457 31.079226 83.342681 273.07745 -263.18246 -3561.1457 0 151900 -3561.1569 -3561.1569 -241.74121 -216.44508 -214.28199 -294.49658 -3561.1569 0 152000 -3561.1573 -3561.1573 -5.5490224 -17.848334 9.3451825 -8.143916 -3561.1573 0 152100 -3561.1573 -3561.1573 -5.730363 -6.1005292 -4.5223389 -6.568221 -3561.1573 0 152200 -3561.1573 -3561.1573 -4.1357328 -3.190859 -4.3889387 -4.8274007 -3561.1573 0 152300 -3561.1573 -3561.1573 -0.048563561 -0.02903222 -0.01283119 -0.10382727 -3561.1573 0 152400 -3561.1573 -3561.1573 0.00045019075 -0.00023986447 -0.0016973895 0.0032878262 -3561.1573 0 152500 -3561.1573 -3561.1573 -8.3620129e-06 3.9747294e-05 2.9806925e-05 -9.4640258e-05 -3561.1573 0 152547 -3561.1573 -3561.1573 4.0058292e-07 2.208754e-06 3.8622606e-07 -1.3932313e-06 -3561.1573 0 Loop time of 4.00959 on 1 procs for 797 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.75757988 -3561.15734985 -3561.15734985 Force two-norm initial, final = 50.5384 2.92275e-09 Force max component initial, final = 48.4763 2.33922e-09 Final line search alpha, max atom move = 1 2.33922e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7254 | 2.7254 | 2.7254 | 0.0 | 67.97 Neigh | 0.8624 | 0.8624 | 0.8624 | 0.0 | 21.51 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 3.43 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.02 Other | | 0.2829 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 269 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 : 152547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152547 -3558.2526 -3558.2526 14146.561 -165.8819 -290.18262 42895.748 -3558.2526 0 152600 -3558.5824 -3558.5824 286.8655 105.14995 21.119885 734.32665 -3558.5824 0 152700 -3558.5986 -3558.5986 -248.57571 -197.96258 -389.43915 -158.32541 -3558.5986 0 152800 -3558.5987 -3558.5987 13.102778 -9.1738057 -48.165141 96.647281 -3558.5987 0 152900 -3558.5988 -3558.5988 9.6918323 9.4960441 10.927256 8.6521965 -3558.5988 0 153000 -3558.5988 -3558.5988 -1.6042988 -4.0136993 2.9928394 -3.7920365 -3558.5988 0 153100 -3558.5988 -3558.5988 -0.41188623 -0.039541269 -0.043962596 -1.1521548 -3558.5988 0 153200 -3558.5988 -3558.5988 -0.0078108512 -0.0067700896 -0.032644402 0.015981938 -3558.5988 0 153300 -3558.5988 -3558.5988 0.0019142154 -0.0021114816 -0.005289885 0.013144013 -3558.5988 0 153392 -3558.5988 -3558.5988 -6.4157069e-09 -4.9435592e-08 2.9509164e-08 6.7930737e-10 -3558.5988 0 Loop time of 3.04901 on 1 procs for 845 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 = -3558.25261003 -3558.59878731 -3558.59878731 Force two-norm initial, final = 47.2804 1.91652e-10 Force max component initial, final = 45.4239 5.23856e-11 Final line search alpha, max atom move = 1 5.23856e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1424 | 2.1424 | 2.1424 | 0.0 | 70.27 Neigh | 0.57802 | 0.57802 | 0.57802 | 0.0 | 18.96 Comm | 0.092051 | 0.092051 | 0.092051 | 0.0 | 3.02 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.2354 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 153392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153392 -3556.0602 -3556.0602 12591.471 -957.80171 -18.797558 38751.011 -3556.0602 0 153400 -3556.2526 -3556.2526 -9511.4137 -12915.698 -17412.751 1794.2072 -3556.2526 0 153500 -3556.3409 -3556.3409 146.36348 119.48767 251.30551 68.297265 -3556.3409 0 153600 -3556.3412 -3556.3412 59.780591 -6.7032563 83.956842 102.08819 -3556.3412 0 153700 -3556.3413 -3556.3413 -34.438251 -27.089195 -54.902914 -21.322645 -3556.3413 0 153800 -3556.3413 -3556.3413 10.987267 8.111314 21.787503 3.0629835 -3556.3413 0 153900 -3556.3413 -3556.3413 -6.598724 -12.633528 -9.2903036 2.1276597 -3556.3413 0 154000 -3556.3413 -3556.3413 0.73819207 0.66348041 0.22829458 1.3228012 -3556.3413 0 154100 -3556.3413 -3556.3413 0.0043398037 0.14387046 -0.042974337 -0.087876711 -3556.3413 0 154200 -3556.3413 -3556.3413 -0.018153066 -0.0098180549 -0.025940544 -0.018700599 -3556.3413 0 154229 -3556.3413 -3556.3413 0.00011716979 0.00022957684 4.3761719e-05 7.8170807e-05 -3556.3413 0 Loop time of 3.50698 on 1 procs for 837 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.06024232 -3556.34127008 -3556.34127008 Force two-norm initial, final = 42.6854 5.66412e-07 Force max component initial, final = 41.0594 2.43407e-07 Final line search alpha, max atom move = 1 2.43407e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3867 | 2.3867 | 2.3867 | 0.0 | 68.06 Neigh | 0.63156 | 0.63156 | 0.63156 | 0.0 | 18.01 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 4.06 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.03 Other | | 0.3453 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 312 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154229 -3554.1883 -3554.1883 10791.27 -1428.4539 43.806642 33758.458 -3554.1883 0 154300 -3554.3985 -3554.3985 -384.01886 -1326.4524 88.616646 85.779186 -3554.3985 0 154400 -3554.4025 -3554.4025 3.2110941 -23.512425 -3.0801752 36.225883 -3554.4025 0 154500 -3554.4025 -3554.4025 -12.92715 -0.8035437 -20.354717 -17.62319 -3554.4025 0 154600 -3554.4025 -3554.4025 5.7797942 1.8426979 5.1784092 10.318276 -3554.4025 0 154700 -3554.4025 -3554.4025 -1.8589308 -0.64121193 -2.9004317 -2.0351487 -3554.4025 0 154800 -3554.4025 -3554.4025 1.4178498 -1.716728 4.362812 1.6074654 -3554.4025 0 154900 -3554.4025 -3554.4025 -0.091917037 -0.19770863 -0.084373749 0.0063312716 -3554.4025 0 154919 -3554.4025 -3554.4025 0.1298257 0.2300783 0.29658959 -0.1371908 -3554.4025 0 Loop time of 2.95808 on 1 procs for 690 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 = -3554.18827567 -3554.40253787 -3554.40253787 Force two-norm initial, final = 37.1921 0.000429495 Force max component initial, final = 35.7893 0.000314571 Final line search alpha, max atom move = 1 0.000314571 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0636 | 2.0636 | 2.0636 | 0.0 | 69.76 Neigh | 0.56509 | 0.56509 | 0.56509 | 0.0 | 19.10 Comm | 0.076408 | 0.076408 | 0.076408 | 0.0 | 2.58 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.04 Other | | 0.2514 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 154919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154919 -3552.6191 -3552.6191 9004.6735 -1683.174 158.01075 28539.184 -3552.6191 0 155000 -3552.7702 -3552.7702 -325.78628 -453.898 -436.28471 -87.176129 -3552.7702 0 155100 -3552.7742 -3552.7742 -12.372574 -19.130096 14.632205 -32.619833 -3552.7742 0 155200 -3552.7743 -3552.7743 -1.9828605 -4.3796861 3.5148386 -5.0837339 -3552.7743 0 155300 -3552.7743 -3552.7743 0.18626251 0.116061 0.01111942 0.4316071 -3552.7743 0 155400 -3552.7743 -3552.7743 0.007880087 0.0063385301 -0.015980667 0.033282398 -3552.7743 0 155500 -3552.7743 -3552.7743 -0.00039500557 -0.0065888782 -0.00077244581 0.0061763073 -3552.7743 0 155600 -3552.7743 -3552.7743 -3.3570143e-05 -7.0384878e-05 -4.2306096e-05 1.1980545e-05 -3552.7743 0 155696 -3552.7743 -3552.7743 1.303778e-07 1.0476558e-07 5.5016433e-09 2.8086617e-07 -3552.7743 0 Loop time of 2.24309 on 1 procs for 777 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 = -3552.6191453 -3552.77426436 -3552.77426436 Force two-norm initial, final = 31.4616 4.99195e-10 Force max component initial, final = 30.271 2.9791e-10 Final line search alpha, max atom move = 1 2.9791e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6573 | 1.6573 | 1.6573 | 0.0 | 73.88 Neigh | 0.32087 | 0.32087 | 0.32087 | 0.0 | 14.30 Comm | 0.091773 | 0.091773 | 0.091773 | 0.0 | 4.09 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.04 Other | | 0.1721 | | | 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: 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 = 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 : 155696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155696 -3551.3377 -3551.3377 7281.2583 -1747.1286 161.64532 23429.258 -3551.3377 0 155700 -3551.3693 -3551.3693 -20146.503 -30150.724 -31435.849 1147.0651 -3551.3693 0 155800 -3551.4426 -3551.4426 -779.76785 523.37926 -2365.3219 -497.36095 -3551.4426 0 155900 -3551.4435 -3551.4435 -47.179374 5.8034854 -96.764085 -50.577522 -3551.4435 0 156000 -3551.4435 -3551.4435 -2.7915193 1.3143778 -15.412113 5.723177 -3551.4435 0 156100 -3551.4435 -3551.4435 -0.068390828 0.46019078 -0.49183858 -0.17352468 -3551.4435 0 156200 -3551.4435 -3551.4435 -0.35473238 -0.32868881 -0.73814841 0.0026400724 -3551.4435 0 156300 -3551.4435 -3551.4435 -0.218668 0.18661226 -0.288573 -0.55404328 -3551.4435 0 156400 -3551.4435 -3551.4435 -0.0017062998 -0.099534141 0.11373379 -0.019318549 -3551.4435 0 156500 -3551.4435 -3551.4435 -0.0073762935 -0.019760589 0.0011107281 -0.0034790196 -3551.4435 0 156600 -3551.4435 -3551.4435 -3.2354281e-05 2.1617251e-06 -3.0489762e-05 -6.8734806e-05 -3551.4435 0 156678 -3551.4435 -3551.4435 3.3834059e-07 1.7610027e-06 8.6796849e-07 -1.6139494e-06 -3551.4435 0 Loop time of 3.31783 on 1 procs for 982 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 = -3551.33767652 -3551.44354236 -3551.44354236 Force two-norm initial, final = 25.8474 3.18978e-09 Force max component initial, final = 24.8617 1.8694e-09 Final line search alpha, max atom move = 1 1.8694e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5926 | 2.5926 | 2.5926 | 0.0 | 78.14 Neigh | 0.39297 | 0.39297 | 0.39297 | 0.0 | 11.84 Comm | 0.094868 | 0.094868 | 0.094868 | 0.0 | 2.86 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.04 Other | | 0.236 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 156678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156678 -3550.3286 -3550.3286 5668.6514 -1533.7125 79.114609 18460.552 -3550.3286 0 156700 -3550.3875 -3550.3875 1363.2804 345.3954 -324.80605 4069.2518 -3550.3875 0 156800 -3550.3951 -3550.3951 405.71936 129.78969 655.59347 431.77492 -3550.3951 0 156900 -3550.3953 -3550.3953 -62.274402 -127.0458 -46.76656 -13.010844 -3550.3953 0 157000 -3550.3954 -3550.3954 -4.3241499 5.3850093 5.4924137 -23.849873 -3550.3954 0 157100 -3550.3954 -3550.3954 0.71215176 0.70146038 0.9991472 0.4358477 -3550.3954 0 157200 -3550.3954 -3550.3954 -0.0068099543 -0.01964191 0.012369303 -0.013157256 -3550.3954 0 157300 -3550.3954 -3550.3954 -0.0004316686 -0.00095099717 0.00056704298 -0.0009110516 -3550.3954 0 157400 -3550.3954 -3550.3954 -4.0718562e-08 5.0829508e-07 6.4558446e-07 -1.2760352e-06 -3550.3954 0 157500 -3550.3954 -3550.3954 8.1692811e-07 -6.017985e-07 2.3554856e-06 6.9709727e-07 -3550.3954 0 157502 -3550.3954 -3550.3954 -1.0976748e-07 2.4522007e-07 3.1747104e-08 -6.0626963e-07 -3550.3954 0 Loop time of 3.15962 on 1 procs for 824 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 = -3550.32862493 -3550.39535721 -3550.39535721 Force two-norm initial, final = 20.3758 8.51198e-10 Force max component initial, final = 19.5962 6.43568e-10 Final line search alpha, max atom move = 1 6.43568e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2549 | 2.2549 | 2.2549 | 0.0 | 71.37 Neigh | 0.49029 | 0.49029 | 0.49029 | 0.0 | 15.52 Comm | 0.094076 | 0.094076 | 0.094076 | 0.0 | 2.98 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.03 Other | | 0.3191 | | | 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: 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 = 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 : 157502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157502 -3549.5782 -3549.5782 4168.5914 -1255.0792 112.5238 13648.33 -3549.5782 0 157600 -3549.6152 -3549.6152 -183.94442 -51.469323 434.68058 -935.04452 -3549.6152 0 157700 -3549.6154 -3549.6154 22.590478 36.892596 39.074433 -8.1955958 -3549.6154 0 157800 -3549.6154 -3549.6154 0.80885885 1.151041 2.1602971 -0.88476149 -3549.6154 0 157900 -3549.6154 -3549.6154 -4.6883151 -4.5687279 -7.9729537 -1.5232636 -3549.6154 0 158000 -3549.6154 -3549.6154 -0.75803007 -1.9293541 -2.6445088 2.2997727 -3549.6154 0 158100 -3549.6154 -3549.6154 0.24568484 1.5535065 -1.5244958 0.70804372 -3549.6154 0 158200 -3549.6154 -3549.6154 0.25255339 0.19180231 0.01496978 0.55088807 -3549.6154 0 158300 -3549.6154 -3549.6154 0.0013186399 0.0024449455 0.00051256608 0.00099840808 -3549.6154 0 158400 -3549.6154 -3549.6154 2.8553923e-05 -0.00014095138 0.00032971592 -0.00010310278 -3549.6154 0 158475 -3549.6154 -3549.6154 -3.9818151e-06 7.3384351e-06 -3.1380293e-07 -1.8970078e-05 -3549.6154 0 Loop time of 3.67135 on 1 procs for 973 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 = -3549.57815033 -3549.61543654 -3549.61543654 Force two-norm initial, final = 15.0776 2.24519e-08 Force max component initial, final = 14.4921 2.01429e-08 Final line search alpha, max atom move = 1 2.01429e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6494 | 2.6494 | 2.6494 | 0.0 | 72.16 Neigh | 0.47068 | 0.47068 | 0.47068 | 0.0 | 12.82 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 4.14 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.59 Other | | 0.3772 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 231 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158475 -3549.0753 -3549.0753 2772.6262 -864.03614 28.602614 9153.3121 -3549.0753 0 158500 -3549.0906 -3549.0906 -110.85682 147.80753 -428.62397 -51.754032 -3549.0906 0 158600 -3549.0923 -3549.0923 73.300691 221.26993 141.31444 -142.6823 -3549.0923 0 158700 -3549.0923 -3549.0923 -2.0280552 -4.0578505 -1.2248063 -0.80150864 -3549.0923 0 158800 -3549.0923 -3549.0923 -2.2860793 -4.23418 1.0785919 -3.7026499 -3549.0923 0 158900 -3549.0923 -3549.0923 0.66003584 -0.85776735 3.4730782 -0.63520338 -3549.0923 0 158905 -3549.0923 -3549.0923 -0.17809652 -0.1105989 -0.18181123 -0.24187942 -3549.0923 0 Loop time of 2.19588 on 1 procs for 430 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 = -3549.07533442 -3549.09232082 -3549.09232082 Force two-norm initial, final = 10.1091 0.000639944 Force max component initial, final = 9.72131 0.00025689 Final line search alpha, max atom move = 1 0.00025689 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 59.53 Neigh | 0.62338 | 0.62338 | 0.62338 | 0.0 | 28.39 Comm | 0.095052 | 0.095052 | 0.095052 | 0.0 | 4.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.02 Other | | 0.1696 | | | 7.72 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: 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 = 230 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 : 158905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158905 -3548.8144 -3548.8144 1437.3006 -369.11517 17.850241 4663.1668 -3548.8144 0 159000 -3548.819 -3548.819 12.796099 20.961444 -13.99802 31.424871 -3548.819 0 159100 -3548.819 -3548.819 -2.7020395 2.0789013 3.2251204 -13.41014 -3548.819 0 159200 -3548.819 -3548.819 1.9107766 9.895841 -7.8042976 3.6407862 -3548.819 0 159300 -3548.819 -3548.819 0.10135498 -0.61829089 -0.51766169 1.4400175 -3548.819 0 159400 -3548.819 -3548.819 0.15779324 -0.022059689 -0.78018938 1.2756288 -3548.819 0 159500 -3548.819 -3548.819 0.051997653 0.28139073 0.070622679 -0.19602045 -3548.819 0 159600 -3548.819 -3548.819 0.059622616 0.05217102 -0.13114522 0.25784205 -3548.819 0 159700 -3548.819 -3548.819 -0.020141471 -0.011557028 -0.031504316 -0.017363069 -3548.819 0 159800 -3548.819 -3548.819 -0.00020297758 -0.0010065362 0.00068997648 -0.00029237302 -3548.819 0 159900 -3548.819 -3548.819 -3.3949043e-06 4.2364466e-06 -1.0589226e-05 -3.8319332e-06 -3548.819 0 160000 -3548.819 -3548.819 -8.0631565e-07 -1.6277071e-06 -4.3908031e-06 3.5995632e-06 -3548.819 0 160100 -3548.819 -3548.819 1.8864524e-07 3.2187075e-07 2.2251627e-07 2.1548694e-08 -3548.819 0 160133 -3548.819 -3548.819 3.4836608e-10 -3.0831928e-09 -1.7721082e-08 2.1849373e-08 -3548.819 0 Loop time of 4.00266 on 1 procs for 1228 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 = -3548.81440896 -3548.81900528 -3548.81900528 Force two-norm initial, final = 5.15041 9.35705e-11 Force max component initial, final = 4.95328 2.39217e-11 Final line search alpha, max atom move = 1 2.39217e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1839 | 3.1839 | 3.1839 | 0.0 | 79.55 Neigh | 0.32331 | 0.32331 | 0.32331 | 0.0 | 8.08 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 3.48 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.03 Other | | 0.3545 | | | 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: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 166 Dangerous builds = 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 : 160133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160133 -3548.7908 -3548.7908 234.82066 69.453481 50.754722 584.25379 -3548.7908 0 160200 -3548.7908 -3548.7908 -4.5754507 17.076005 -50.79363 19.991273 -3548.7908 0 160300 -3548.7908 -3548.7908 -2.8714032 -6.7107728 -3.5863376 1.6829009 -3548.7908 0 160400 -3548.7908 -3548.7908 -0.099972638 0.041505235 -0.46158312 0.12015997 -3548.7908 0 160497 -3548.7908 -3548.7908 0.0031647873 0.027327696 0.05217608 -0.070009414 -3548.7908 0 Loop time of 1.33101 on 1 procs for 364 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 = -3548.79077951 -3548.79084107 -3548.79084107 Force two-norm initial, final = 0.644253 0.000113117 Force max component initial, final = 0.62065 7.43709e-05 Final line search alpha, max atom move = 1 7.43709e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 78.85 Neigh | 0.18326 | 0.18326 | 0.18326 | 0.0 | 13.77 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 1.85 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.03 Other | | 0.07316 | | | 5.50 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: 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 = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160497 -3549.0027 -3549.0027 -1010.5979 373.7152 40.962025 -3446.471 -3549.0027 0 160500 -3549.0031 -3549.0031 -91.231098 -2415.5227 -1266.8483 3408.6777 -3549.0031 0 160600 -3549.0053 -3549.0053 -95.121964 -30.77688 -172.88564 -81.703373 -3549.0053 0 160700 -3549.0054 -3549.0054 -4.9651282 -0.057968528 -7.7310504 -7.1063658 -3549.0054 0 160800 -3549.0054 -3549.0054 12.007877 1.7423634 20.907026 13.374241 -3549.0054 0 160900 -3549.0054 -3549.0054 0.27447604 0.29921467 0.53587538 -0.011661921 -3549.0054 0 161000 -3549.0054 -3549.0054 0.050491934 0.18191888 0.0010721002 -0.031515173 -3549.0054 0 161100 -3549.0054 -3549.0054 0.0052398727 -0.0063735261 0.0041936039 0.01789954 -3549.0054 0 161200 -3549.0054 -3549.0054 0.00033254673 0.00083655524 -4.1188403e-05 0.00020227335 -3549.0054 0 161300 -3549.0054 -3549.0054 -1.2613606e-07 -1.8389703e-07 -2.517566e-08 -1.6933548e-07 -3549.0054 0 161400 -3549.0054 -3549.0054 1.9912009e-07 3.3551341e-07 2.2290881e-07 3.8938043e-08 -3549.0054 0 161417 -3549.0054 -3549.0054 1.906678e-08 -1.7572138e-08 3.8604793e-08 3.6167685e-08 -3549.0054 0 Loop time of 3.56905 on 1 procs for 920 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 = -3549.0026591 -3549.00536783 -3549.00536783 Force two-norm initial, final = 3.82328 1.16116e-10 Force max component initial, final = 3.66121 4.1008e-11 Final line search alpha, max atom move = 1 4.1008e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5828 | 2.5828 | 2.5828 | 0.0 | 72.37 Neigh | 0.51218 | 0.51218 | 0.51218 | 0.0 | 14.35 Comm | 0.1317 | 0.1317 | 0.1317 | 0.0 | 3.69 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.03 Other | | 0.3411 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 198 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161417 -3549.4541 -3549.4541 -2370.981 667.93059 -78.97628 -7701.8974 -3549.4541 0 161500 -3549.4666 -3549.4666 23.062014 80.565665 -402.98963 391.61001 -3549.4666 0 161600 -3549.4669 -3549.4669 -3.2331754 -4.331913 -4.2563688 -1.1112444 -3549.4669 0 161700 -3549.4669 -3549.4669 7.1084057 4.399644 12.410982 4.5145908 -3549.4669 0 161800 -3549.4669 -3549.4669 -1.146321 0.0034958034 -2.396603 -1.0458559 -3549.4669 0 161900 -3549.4669 -3549.4669 -0.14031265 -0.40953514 -0.40166568 0.39026289 -3549.4669 0 162000 -3549.4669 -3549.4669 -0.0099362135 -0.010612253 0.026550322 -0.045746709 -3549.4669 0 162100 -3549.4669 -3549.4669 -0.017592565 -0.12319702 0.052159804 0.018259526 -3549.4669 0 162200 -3549.4669 -3549.4669 0.0018392484 -0.019395489 -0.0056389319 0.030552166 -3549.4669 0 162300 -3549.4669 -3549.4669 2.9849691e-05 0.00025510003 0.00012405278 -0.00028960374 -3549.4669 0 162400 -3549.4669 -3549.4669 -5.8927169e-07 -1.8148693e-06 -3.8790948e-06 3.926149e-06 -3549.4669 0 162437 -3549.4669 -3549.4669 -1.9744014e-06 -1.2216633e-06 -1.7866122e-06 -2.9149286e-06 -3549.4669 0 Loop time of 4.00656 on 1 procs for 1020 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 = -3549.4541051 -3549.46692731 -3549.46692731 Force two-norm initial, final = 8.49851 3.86705e-09 Force max component initial, final = 8.18132 3.09636e-09 Final line search alpha, max atom move = 1 3.09636e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1666 | 3.1666 | 3.1666 | 0.0 | 79.04 Neigh | 0.35356 | 0.35356 | 0.35356 | 0.0 | 8.82 Comm | 0.13431 | 0.13431 | 0.13431 | 0.0 | 3.35 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.03 Other | | 0.3506 | | | 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: 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 = 179 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 : 162437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162437 -3550.1522 -3550.1522 -3694.5884 843.24393 -195.33663 -11731.673 -3550.1522 0 162500 -3550.1813 -3550.1813 93.557659 -5.1749784 115.95047 169.89748 -3550.1813 0 162600 -3550.1825 -3550.1825 133.79027 216.88188 54.235154 130.25377 -3550.1825 0 162700 -3550.1825 -3550.1825 -2.4499586 -2.505795 -3.520163 -1.3239179 -3550.1825 0 162800 -3550.1825 -3550.1825 -2.0204701 -12.432809 -2.5419234 8.9133218 -3550.1825 0 162900 -3550.1825 -3550.1825 0.15497368 0.74046831 -0.19220116 -0.083346116 -3550.1825 0 163000 -3550.1825 -3550.1825 0.054274449 -0.20422681 0.34291111 0.024139049 -3550.1825 0 163100 -3550.1825 -3550.1825 0.076361962 0.17733134 0.0027527892 0.049001754 -3550.1825 0 163200 -3550.1825 -3550.1825 0.0012704536 0.01060838 -0.012002889 0.0052058698 -3550.1825 0 163300 -3550.1825 -3550.1825 7.2701053e-06 1.0762905e-05 1.9741831e-05 -8.6944199e-06 -3550.1825 0 163400 -3550.1825 -3550.1825 2.5441725e-07 3.1890104e-07 2.8468843e-07 1.5966227e-07 -3550.1825 0 163449 -3550.1825 -3550.1825 -7.3995814e-08 -1.110776e-07 -6.4692286e-08 -4.6217561e-08 -3550.1825 0 Loop time of 4.47386 on 1 procs for 1012 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 = -3550.15223433 -3550.1824991 -3550.1824991 Force two-norm initial, final = 12.9312 2.00413e-10 Force max component initial, final = 12.4603 1.1795e-10 Final line search alpha, max atom move = 1 1.1795e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3928 | 3.3928 | 3.3928 | 0.0 | 75.83 Neigh | 0.52598 | 0.52598 | 0.52598 | 0.0 | 11.76 Comm | 0.17585 | 0.17585 | 0.17585 | 0.0 | 3.93 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.013551 | 0.013551 | 0.013551 | 0.0 | 0.30 Other | | 0.3654 | | | 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: 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 = 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 : 163449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163449 -3551.1081 -3551.1081 -4720.9122 1349.5737 -48.543928 -15463.766 -3551.1081 0 163500 -3551.1591 -3551.1591 -1030.9367 -1242.633 -2091.0094 240.83248 -3551.1591 0 163600 -3551.1626 -3551.1626 -86.404423 -31.75293 -100.3736 -127.08674 -3551.1626 0 163700 -3551.1626 -3551.1626 -1.9564368 0.27308142 -8.2393692 2.0969774 -3551.1626 0 163800 -3551.1626 -3551.1626 7.1523311 4.0651539 9.0902485 8.3015909 -3551.1626 0 163900 -3551.1626 -3551.1626 1.9830123 -0.36857971 4.1820146 2.1356021 -3551.1626 0 164000 -3551.1626 -3551.1626 -0.25187603 0.046413919 -0.15316155 -0.64888047 -3551.1626 0 164100 -3551.1626 -3551.1626 -0.0059112324 0.038901811 -0.061686597 0.0050510893 -3551.1626 0 164200 -3551.1626 -3551.1626 0.032962737 0.014282084 0.051000914 0.033605213 -3551.1626 0 164300 -3551.1626 -3551.1626 1.4544288e-05 0.00037346677 -0.00027249133 -5.7342584e-05 -3551.1626 0 164383 -3551.1626 -3551.1626 -1.8267385e-06 1.4792628e-06 -9.6696144e-06 2.7101362e-06 -3551.1626 0 Loop time of 4.08974 on 1 procs for 934 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.10809794 -3551.16259735 -3551.16259735 Force two-norm initial, final = 17.0768 1.08162e-08 Force max component initial, final = 16.4208 1.02656e-08 Final line search alpha, max atom move = 1 1.02656e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8519 | 2.8519 | 2.8519 | 0.0 | 69.73 Neigh | 0.70884 | 0.70884 | 0.70884 | 0.0 | 17.33 Comm | 0.1409 | 0.1409 | 0.1409 | 0.0 | 3.45 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.03 Other | | 0.3867 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 248 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164383 -3552.3345 -3552.3345 -6161.498 1325.1267 -271.49438 -19538.126 -3552.3345 0 164400 -3552.408 -3552.408 -2232.9971 -3746.9647 611.75496 -3563.7817 -3552.408 0 164500 -3552.4215 -3552.4215 -245.59411 -319.87455 -305.78021 -111.12756 -3552.4215 0 164600 -3552.4221 -3552.4221 11.295247 -44.57944 3.4457321 75.019449 -3552.4221 0 164700 -3552.4221 -3552.4221 -25.4827 -36.766494 -29.615597 -10.066008 -3552.4221 0 164800 -3552.4221 -3552.4221 -9.9479679 -0.59216678 -11.239604 -18.012133 -3552.4221 0 164900 -3552.4221 -3552.4221 0.95768069 -1.865412 4.7167038 0.021750321 -3552.4221 0 165000 -3552.4221 -3552.4221 -0.016340366 0.42317153 -0.37253945 -0.099653179 -3552.4221 0 165100 -3552.4221 -3552.4221 0.00010019182 0.0016197118 -0.0034714434 0.002152307 -3552.4221 0 165162 -3552.4221 -3552.4221 1.6524211e-05 2.1524914e-05 1.9534527e-05 8.5131898e-06 -3552.4221 0 Loop time of 3.20897 on 1 procs for 779 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 = -3552.33447551 -3552.42213535 -3552.42213535 Force two-norm initial, final = 21.5368 3.57441e-08 Force max component initial, final = 20.7417 2.28422e-08 Final line search alpha, max atom move = 1 2.28422e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9626 | 1.9626 | 1.9626 | 0.0 | 61.16 Neigh | 0.78628 | 0.78628 | 0.78628 | 0.0 | 24.50 Comm | 0.11555 | 0.11555 | 0.11555 | 0.0 | 3.60 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.03 Other | | 0.3434 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 165162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165162 -3553.8472 -3553.8472 -7365.5926 1369.3651 -155.31682 -23310.826 -3553.8472 0 165200 -3553.9674 -3553.9674 1141.0503 1768.2949 -420.79974 2075.6557 -3553.9674 0 165300 -3553.975 -3553.975 -219.45173 -622.78664 -185.56653 149.99799 -3553.975 0 165400 -3553.9751 -3553.9751 19.946864 -31.833485 40.354501 51.319575 -3553.9751 0 165500 -3553.9751 -3553.9751 -3.4813271 -1.5350628 -7.7660233 -1.1428954 -3553.9751 0 165600 -3553.9751 -3553.9751 10.968876 19.231893 -3.4592292 17.133964 -3553.9751 0 165700 -3553.9751 -3553.9751 -0.42108011 0.48813634 -0.28287236 -1.4685043 -3553.9751 0 165800 -3553.9751 -3553.9751 0.76563486 0.10461855 0.6379505 1.5543355 -3553.9751 0 165900 -3553.9751 -3553.9751 -0.00081420742 0.0016597879 0.0033103588 -0.007412769 -3553.9751 0 166000 -3553.9751 -3553.9751 -9.9738717e-05 0.0030867062 0.00094617069 -0.004332093 -3553.9751 0 166085 -3553.9751 -3553.9751 1.1589693e-05 -3.4294297e-07 9.3937878e-06 2.5718235e-05 -3553.9751 0 Loop time of 3.33336 on 1 procs for 923 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.84722961 -3553.97509427 -3553.97509427 Force two-norm initial, final = 25.6885 9.10085e-08 Force max component initial, final = 24.7382 2.7293e-08 Final line search alpha, max atom move = 1 2.7293e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3122 | 2.3122 | 2.3122 | 0.0 | 69.37 Neigh | 0.40443 | 0.40443 | 0.40443 | 0.0 | 12.13 Comm | 0.2499 | 0.2499 | 0.2499 | 0.0 | 7.50 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.03 Other | | 0.3654 | | | 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: 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 = 268 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 : 166085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166085 -3555.6601 -3555.6601 -8485.5407 1358.1378 59.852771 -26874.613 -3555.6601 0 166100 -3555.8027 -3555.8027 5653.2318 3587.113 2695.596 10676.987 -3555.8027 0 166200 -3555.8336 -3555.8336 -301.25161 -134.259 -798.65881 29.162983 -3555.8336 0 166300 -3555.8353 -3555.8353 0.26757272 -0.99984532 -2.9246999 4.7272634 -3555.8353 0 166400 -3555.8353 -3555.8353 -5.2397133 16.611933 20.736785 -53.067858 -3555.8353 0 166500 -3555.8353 -3555.8353 -0.42096106 1.1874234 -3.1101242 0.65981764 -3555.8353 0 166600 -3555.8353 -3555.8353 -0.31253136 -0.45998968 0.13769351 -0.61529793 -3555.8353 0 166700 -3555.8353 -3555.8353 -0.0095090839 -0.0035633919 -0.0072506623 -0.017713198 -3555.8353 0 166800 -3555.8353 -3555.8353 -0.00080134676 -0.0016614651 -8.8929003e-05 -0.00065364617 -3555.8353 0 166900 -3555.8353 -3555.8353 -1.5467448e-06 4.5616304e-05 -5.2933565e-05 2.6770257e-06 -3555.8353 0 166966 -3555.8353 -3555.8353 -7.9145373e-08 -5.7267267e-08 1.2979806e-09 -1.8146683e-07 -3555.8353 0 Loop time of 3.4977 on 1 procs for 881 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 = -3555.66008755 -3555.83531805 -3555.83531805 Force two-norm initial, final = 29.6192 2.37825e-10 Force max component initial, final = 28.5084 1.925e-10 Final line search alpha, max atom move = 1 1.925e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5882 | 2.5882 | 2.5882 | 0.0 | 74.00 Neigh | 0.47114 | 0.47114 | 0.47114 | 0.0 | 13.47 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 3.72 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.03 Other | | 0.307 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 243 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 : 166966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166966 -3557.7827 -3557.7827 -9709.8718 1020.6882 137.48686 -30287.791 -3557.7827 0 167000 -3557.9954 -3557.9954 564.52869 937.92495 -232.64257 988.30368 -3557.9954 0 167100 -3558.0113 -3558.0113 -118.66625 87.02594 -81.081746 -361.94295 -3558.0113 0 167200 -3558.0114 -3558.0114 111.96023 -10.904264 272.25813 74.526836 -3558.0114 0 167300 -3558.0115 -3558.0115 0.97049588 6.5756956 7.154204 -10.818412 -3558.0115 0 167400 -3558.0115 -3558.0115 -3.717296 -9.5180562 1.4964096 -3.1302413 -3558.0115 0 167500 -3558.0115 -3558.0115 -0.074700886 0.43571539 1.2974548 -1.9572728 -3558.0115 0 167600 -3558.0115 -3558.0115 0.26662236 0.106857 0.56041486 0.1325952 -3558.0115 0 167700 -3558.0115 -3558.0115 0.080605515 0.12538194 -0.041450248 0.15788485 -3558.0115 0 167800 -3558.0115 -3558.0115 0.002883374 0.0057954703 0.0025434689 0.00031118269 -3558.0115 0 167900 -3558.0115 -3558.0115 9.0025111e-06 7.1245171e-05 -0.00013999927 9.5761636e-05 -3558.0115 0 168000 -3558.0115 -3558.0115 6.0320564e-07 1.0186585e-06 -1.6921652e-07 9.6017497e-07 -3558.0115 0 168100 -3558.0115 -3558.0115 -1.8727789e-07 -2.4368277e-07 -2.107709e-07 -1.0737998e-07 -3558.0115 0 168111 -3558.0115 -3558.0115 -3.3023092e-07 -3.0993029e-07 -2.2371662e-07 -4.5704586e-07 -3558.0115 0 Loop time of 4.4621 on 1 procs for 1145 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 = -3557.78267898 -3558.01147509 -3558.01147509 Force two-norm initial, final = 33.3744 6.49071e-10 Force max component initial, final = 32.1138 4.84609e-10 Final line search alpha, max atom move = 1 4.84609e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.207 | 3.207 | 3.207 | 0.0 | 71.87 Neigh | 0.67068 | 0.67068 | 0.67068 | 0.0 | 15.03 Comm | 0.20952 | 0.20952 | 0.20952 | 0.0 | 4.70 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.03 Other | | 0.3732 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 280 Dangerous builds = 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 : 168111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168111 -3560.2127 -3560.2127 -11035.455 286.9934 108.177 -33501.534 -3560.2127 0 168200 -3560.4917 -3560.4917 -2860.5464 -1228.7447 -4245.0658 -3107.8289 -3560.4917 0 168300 -3560.4956 -3560.4956 9.8070744 293.79356 -248.44851 -15.923826 -3560.4956 0 168400 -3560.4958 -3560.4958 -55.873432 35.378436 -33.429902 -169.56883 -3560.4958 0 168500 -3560.4958 -3560.4958 0.98615192 16.065241 -8.3356593 -4.7711264 -3560.4958 0 168600 -3560.4958 -3560.4958 1.5699246 2.4448888 0.82058599 1.4442991 -3560.4958 0 168700 -3560.4958 -3560.4958 -1.3943413 -2.8233419 -1.8814564 0.52177424 -3560.4958 0 168800 -3560.4958 -3560.4958 -0.14728416 -0.36973637 0.31295061 -0.38506673 -3560.4958 0 168900 -3560.4958 -3560.4958 -0.033131934 -0.05983912 -0.040884228 0.0013275478 -3560.4958 0 169000 -3560.4958 -3560.4958 -0.00030562523 -0.0011031041 0.00018793277 -1.704392e-06 -3560.4958 0 169086 -3560.4958 -3560.4958 -2.4875976e-05 -2.5342555e-05 -7.1875607e-05 2.2590234e-05 -3560.4958 0 Loop time of 4.55641 on 1 procs for 975 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.21265416 -3560.49579978 -3560.49579978 Force two-norm initial, final = 36.9003 8.49959e-08 Force max component initial, final = 35.5021 7.6128e-08 Final line search alpha, max atom move = 1 7.6128e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1323 | 3.1323 | 3.1323 | 0.0 | 68.75 Neigh | 0.85198 | 0.85198 | 0.85198 | 0.0 | 18.70 Comm | 0.25768 | 0.25768 | 0.25768 | 0.0 | 5.66 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.03 Other | | 0.313 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 342 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 : 169086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169086 -3562.913 -3562.913 -11897.871 -502.82931 483.75679 -35674.542 -3562.913 0 169100 -3563.1785 -3563.1785 6132.6194 16250.747 2478.9308 -331.81943 -3563.1785 0 169200 -3563.2418 -3563.2418 199.85525 216.21731 234.37537 148.97309 -3563.2418 0 169300 -3563.2423 -3563.2423 1.2529306 -0.16473536 -40.47344 44.396967 -3563.2423 0 169400 -3563.2424 -3563.2424 -34.734781 -1.9628032 -41.650182 -60.591358 -3563.2424 0 169500 -3563.2424 -3563.2424 -1.058965 -71.85348 63.229019 5.447566 -3563.2424 0 169600 -3563.2424 -3563.2424 -1.7419351 -4.0540256 -0.26079336 -0.91098628 -3563.2424 0 169700 -3563.2424 -3563.2424 0.038135407 0.19358035 0.11298785 -0.19216198 -3563.2424 0 169800 -3563.2424 -3563.2424 -0.0014825935 0.0020632218 -0.0013024833 -0.0052085189 -3563.2424 0 169900 -3563.2424 -3563.2424 2.2071253e-08 -1.8051361e-07 1.562907e-06 -1.3161796e-06 -3563.2424 0 170000 -3563.2424 -3563.2424 4.1358913e-07 5.2235245e-07 1.8395534e-07 5.3445959e-07 -3563.2424 0 170047 -3563.2424 -3563.2424 -1.4506918e-07 -4.6383494e-07 -4.9006352e-08 7.7633744e-08 -3563.2424 0 Loop time of 4.00398 on 1 procs for 961 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.91302039 -3563.24240096 -3563.24240096 Force two-norm initial, final = 39.3246 5.08272e-10 Force max component initial, final = 37.7828 4.90887e-10 Final line search alpha, max atom move = 1 4.90887e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8921 | 2.8921 | 2.8921 | 0.0 | 72.23 Neigh | 0.70611 | 0.70611 | 0.70611 | 0.0 | 17.64 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 3.70 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.03 Other | | 0.2564 | | | 6.40 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 304 Dangerous builds = 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 : 170047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170047 -3565.7999 -3565.7999 -12550.869 -1814.0701 922.37012 -36760.907 -3565.7999 0 170100 -3566.1392 -3566.1392 -1965.0303 -520.53311 -4776.5366 -598.02118 -3566.1392 0 170200 -3566.154 -3566.154 -319.08077 -392.34466 -135.68911 -429.20853 -3566.154 0 170300 -3566.1546 -3566.1546 7.5145174 -6.2025344 18.022902 10.723184 -3566.1546 0 170400 -3566.1546 -3566.1546 18.633618 57.473481 -29.151936 27.579309 -3566.1546 0 170500 -3566.1547 -3566.1547 11.283659 8.0645616 12.142207 13.644209 -3566.1547 0 170600 -3566.1547 -3566.1547 0.23464028 1.1146457 0.83305426 -1.2437791 -3566.1547 0 170700 -3566.1547 -3566.1547 -0.30282744 0.22476634 0.20987916 -1.3431278 -3566.1547 0 170800 -3566.1547 -3566.1547 0.003806863 0.0030589146 0.0028583687 0.0055033058 -3566.1547 0 170900 -3566.1547 -3566.1547 6.9659858e-06 2.0089634e-05 3.2082519e-05 -3.1274196e-05 -3566.1547 0 171000 -3566.1547 -3566.1547 1.3245803e-06 5.8454984e-08 5.4719466e-07 3.3680911e-06 -3566.1547 0 171089 -3566.1547 -3566.1547 -3.7514023e-09 1.7893274e-08 -5.4562773e-08 2.5415292e-08 -3566.1547 0 Loop time of 4.53811 on 1 procs for 1042 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 = -3565.79992139 -3566.15465991 -3566.15465991 Force two-norm initial, final = 40.5828 7.87772e-11 Force max component initial, final = 38.9093 5.7718e-11 Final line search alpha, max atom move = 1 5.7718e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0789 | 3.0789 | 3.0789 | 0.0 | 67.84 Neigh | 0.84136 | 0.84136 | 0.84136 | 0.0 | 18.54 Comm | 0.22655 | 0.22655 | 0.22655 | 0.0 | 4.99 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.03 Other | | 0.3898 | | | 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: 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 = 400 Dangerous builds = 249 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171089 -3568.7055 -3568.7055 -12225.175 -3303.3755 1919.7029 -35291.851 -3568.7055 0 171100 -3568.9776 -3568.9776 1861.4008 378.10446 4878.082 328.01582 -3568.9776 0 171200 -3569.0394 -3569.0394 -443.6606 -345.89005 -625.9751 -359.11664 -3569.0394 0 171300 -3569.0407 -3569.0407 -40.289391 -82.254648 24.420029 -63.033553 -3569.0407 0 171400 -3569.0407 -3569.0407 -10.598667 -104.84846 -45.208542 118.261 -3569.0407 0 171500 -3569.0407 -3569.0407 -0.29111526 -3.1166377 0.17773132 2.0655606 -3569.0407 0 171600 -3569.0407 -3569.0407 -4.9767108 -9.2727291 1.702306 -7.3597094 -3569.0407 0 171700 -3569.0407 -3569.0407 0.11967417 -0.31645273 0.059949742 0.61552549 -3569.0407 0 171800 -3569.0407 -3569.0407 -0.00013807639 -0.00064000353 -0.00069846682 0.00092424118 -3569.0407 0 171900 -3569.0407 -3569.0407 -1.0157353e-07 -3.8529719e-06 3.6195458e-07 3.1862968e-06 -3569.0407 0 171970 -3569.0407 -3569.0407 6.9499452e-08 6.7192629e-08 5.1514143e-08 8.9791585e-08 -3569.0407 0 Loop time of 3.58492 on 1 procs for 881 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 = -3568.70553679 -3569.04073374 -3569.04073374 Force two-norm initial, final = 39.1635 2.4261e-10 Force max component initial, final = 37.3312 9.499e-11 Final line search alpha, max atom move = 1 9.499e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4608 | 2.4608 | 2.4608 | 0.0 | 68.64 Neigh | 0.58242 | 0.58242 | 0.58242 | 0.0 | 16.25 Comm | 0.17505 | 0.17505 | 0.17505 | 0.0 | 4.88 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.03 Other | | 0.3654 | | | 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: 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 = 264 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 : 171970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171970 -3571.3538 -3571.3538 -11154.248 -5216.6424 3129.2152 -31375.316 -3571.3538 0 172000 -3571.596 -3571.596 -63.772755 851.72783 -1373.0137 329.96761 -3571.596 0 172100 -3571.6156 -3571.6156 -280.05359 -216.22915 -168.30195 -455.62966 -3571.6156 0 172200 -3571.6165 -3571.6165 4.9280719 4.7016419 6.1457743 3.9367994 -3571.6165 0 172300 -3571.6166 -3571.6166 -4.2751461 -0.73229229 -7.0764935 -5.0166524 -3571.6166 0 172400 -3571.6166 -3571.6166 1.9724632 2.6777195 1.8158375 1.4238326 -3571.6166 0 172500 -3571.6166 -3571.6166 0.07781576 0.1647241 0.54165877 -0.47293559 -3571.6166 0 172600 -3571.6166 -3571.6166 -0.23514382 -0.3482218 0.013703613 -0.37091328 -3571.6166 0 172700 -3571.6166 -3571.6166 -0.00049962738 -0.0029226908 -0.001733463 0.0031572716 -3571.6166 0 172704 -3571.6166 -3571.6166 -0.0095198514 -0.020564683 -0.019260706 0.011265834 -3571.6166 0 Loop time of 3.25716 on 1 procs for 734 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 = -3571.3538133 -3571.61656242 -3571.61656242 Force two-norm initial, final = 35.2212 3.22535e-05 Force max component initial, final = 33.1692 2.17286e-05 Final line search alpha, max atom move = 1 2.17286e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2382 | 2.2382 | 2.2382 | 0.0 | 68.72 Neigh | 0.60161 | 0.60161 | 0.60161 | 0.0 | 18.47 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 4.76 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.2612 | | | 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: 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 = 264 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172704 -3573.393 -3573.393 -8439.4901 -7009.2076 4929.5574 -23238.82 -3573.393 0 172800 -3573.5368 -3573.5368 -433.80319 49.354665 -584.82601 -765.93821 -3573.5368 0 172900 -3573.5384 -3573.5384 -31.043403 -38.927289 -3.0840631 -51.118857 -3573.5384 0 173000 -3573.5385 -3573.5385 -14.379711 -69.792453 21.164984 5.4883366 -3573.5385 0 173100 -3573.5385 -3573.5385 1.4423824 -9.9243131 7.0251827 7.2262775 -3573.5385 0 173200 -3573.5385 -3573.5385 -2.2515248 0.41453605 -11.257453 4.0883424 -3573.5385 0 173261 -3573.5385 -3573.5385 -0.061306476 -0.058637861 1.795309 -1.9205905 -3573.5385 0 Loop time of 2.86055 on 1 procs for 557 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 = -3573.39301481 -3573.53849352 -3573.53849352 Force two-norm initial, final = 27.2343 0.00289765 Force max component initial, final = 24.5553 0.00202959 Final line search alpha, max atom move = 1 0.00202959 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6169 | 1.6169 | 1.6169 | 0.0 | 56.53 Neigh | 0.90813 | 0.90813 | 0.90813 | 0.0 | 31.75 Comm | 0.12111 | 0.12111 | 0.12111 | 0.0 | 4.23 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02 Other | | 0.2135 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 362 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173261 -3574.5042 -3574.5042 -4888.315 -8637.1969 6603.0461 -12630.794 -3574.5042 0 173300 -3574.5434 -3574.5434 -1284.3761 -3763.4629 -515.81142 426.14618 -3574.5434 0 173400 -3574.5458 -3574.5458 -43.97195 -76.917428 -9.1117922 -45.886629 -3574.5458 0 173500 -3574.5458 -3574.5458 0.54367629 0.14105716 0.14063588 1.3493358 -3574.5458 0 173600 -3574.5458 -3574.5458 -1.5423504 -1.6589669 -2.3634012 -0.60468303 -3574.5458 0 173700 -3574.5458 -3574.5458 -0.64463735 -0.75038791 -0.21339277 -0.97013139 -3574.5458 0 173800 -3574.5458 -3574.5458 -1.2114088 -2.3203623 -0.52649482 -0.78736931 -3574.5458 0 173849 -3574.5458 -3574.5458 0.057970066 0.089170965 0.0012654883 0.083473746 -3574.5458 0 Loop time of 2.71868 on 1 procs for 588 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 = -3574.50421124 -3574.54577638 -3574.54577638 Force two-norm initial, final = 18.0616 0.000134245 Force max component initial, final = 13.3416 9.41877e-05 Final line search alpha, max atom move = 1 9.41877e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8396 | 1.8396 | 1.8396 | 0.0 | 67.66 Neigh | 0.5476 | 0.5476 | 0.5476 | 0.0 | 20.14 Comm | 0.15087 | 0.15087 | 0.15087 | 0.0 | 5.55 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.03 Other | | 0.1798 | | | 6.61 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 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 : 173849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173849 -3574.5935 -3574.5935 -286.3906 -8712.8975 8336.4733 -482.7476 -3574.5935 0 173900 -3574.5957 -3574.5957 11.087566 22.653165 2.5113244 8.0982071 -3574.5957 0 173964 -3574.5957 -3574.5957 0.81351898 0.76625888 0.82724518 0.84705289 -3574.5957 0 Loop time of 0.609218 on 1 procs for 115 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.5934824 -3574.5957339 -3574.5957339 Force two-norm initial, final = 12.746 0.00181052 Force max component initial, final = 9.20147 0.000894548 Final line search alpha, max atom move = 1 0.000894548 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31093 | 0.31093 | 0.31093 | 0.0 | 51.04 Neigh | 0.22721 | 0.22721 | 0.22721 | 0.0 | 37.29 Comm | 0.027489 | 0.027489 | 0.027489 | 0.0 | 4.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Other | | 0.04341 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 173964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173964 -3573.6601 -3573.6601 4630.2063 938.40312 907.89625 12044.319 -3573.6601 0 174000 -3573.692 -3573.692 -306.84429 -161.78906 -1041.8162 283.07237 -3573.692 0 174100 -3573.6937 -3573.6937 -1.7160452 34.747285 3.2025879 -43.098008 -3573.6937 0 174200 -3573.6938 -3573.6938 -13.781862 19.300293 -84.679669 24.033789 -3573.6938 0 174300 -3573.6938 -3573.6938 10.543755 21.194199 21.491153 -11.054088 -3573.6938 0 174400 -3573.6938 -3573.6938 -1.5251807 -0.67645294 -3.4904054 -0.4086838 -3573.6938 0 174500 -3573.6938 -3573.6938 0.45354752 1.5480353 -0.39553053 0.20813785 -3573.6938 0 174600 -3573.6938 -3573.6938 0.34367521 0.40079765 0.54705417 0.083173825 -3573.6938 0 174700 -3573.6938 -3573.6938 -0.30136759 -0.48486482 -0.21447777 -0.20476019 -3573.6938 0 174800 -3573.6938 -3573.6938 0.0010597054 0.0009274869 0.0015119039 0.0007397255 -3573.6938 0 174900 -3573.6938 -3573.6938 6.3785411e-06 0.00024004352 -0.00027212534 5.1217436e-05 -3573.6938 0 175000 -3573.6938 -3573.6938 -2.2062569e-07 -1.808228e-07 -2.5711037e-07 -2.239439e-07 -3573.6938 0 175100 -3573.6938 -3573.6938 -5.0118291e-08 1.0711151e-08 -2.2913238e-08 -1.3815279e-07 -3573.6938 0 175141 -3573.6938 -3573.6938 -4.566616e-09 1.1989817e-09 3.4128601e-08 -4.902743e-08 -3573.6938 0 Loop time of 4.35951 on 1 procs for 1177 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 = -3573.66005929 -3573.69377839 -3573.69377839 Force two-norm initial, final = 13.3767 7.93098e-11 Force max component initial, final = 12.7196 5.17738e-11 Final line search alpha, max atom move = 1 5.17738e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1495 | 3.1495 | 3.1495 | 0.0 | 72.24 Neigh | 0.50995 | 0.50995 | 0.50995 | 0.0 | 11.70 Comm | 0.25932 | 0.25932 | 0.25932 | 0.0 | 5.95 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.03 Other | | 0.4389 | | | 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: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 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 : 175141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175141 -3572.7727 -3572.7727 4270.042 -7525.2676 8445.0299 11890.364 -3572.7727 0 175200 -3572.8065 -3572.8065 713.07465 40.948008 1326.4803 771.7956 -3572.8065 0 175300 -3572.8078 -3572.8078 -91.379797 -132.96852 -101.30374 -39.867127 -3572.8078 0 175400 -3572.8078 -3572.8078 -14.621315 -17.773256 -3.047929 -23.04276 -3572.8078 0 175500 -3572.8078 -3572.8078 6.8582875 9.1387423 5.797962 5.6381582 -3572.8078 0 175600 -3572.8078 -3572.8078 -1.6804856 -0.20383552 -2.6995975 -2.1380239 -3572.8078 0 175700 -3572.8078 -3572.8078 -0.029116756 0.34149409 0.010112778 -0.43895713 -3572.8078 0 175750 -3572.8078 -3572.8078 0.13081122 -0.64002676 0.85279273 0.1796677 -3572.8078 0 Loop time of 2.5201 on 1 procs for 609 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 = -3572.7726874 -3572.80783603 -3572.80783603 Force two-norm initial, final = 17.771 0.00130378 Force max component initial, final = 12.5591 0.000900728 Final line search alpha, max atom move = 1 0.000900728 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 65.09 Neigh | 0.58075 | 0.58075 | 0.58075 | 0.0 | 23.04 Comm | 0.079538 | 0.079538 | 0.079538 | 0.0 | 3.16 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.03 Other | | 0.2186 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175750 -3571.4828 -3571.4828 6178.1855 -6664.8203 8095.21 17104.167 -3571.4828 0 175800 -3571.5479 -3571.5479 -434.33312 -265.4542 -1021.662 -15.883218 -3571.5479 0 175900 -3571.5511 -3571.5511 77.985649 27.953608 337.5926 -131.58926 -3571.5511 0 176000 -3571.5512 -3571.5512 -205.52495 -256.45508 -182.49896 -177.62082 -3571.5512 0 176100 -3571.5512 -3571.5512 14.996223 2.8295975 14.735642 27.42343 -3571.5512 0 176200 -3571.5512 -3571.5512 -2.0036652 -2.6696629 -3.239836 -0.10149679 -3571.5512 0 176300 -3571.5512 -3571.5512 -0.18265666 1.0557282 0.32557026 -1.9292684 -3571.5512 0 176400 -3571.5512 -3571.5512 0.15396668 0.11155939 0.05438138 0.29595928 -3571.5512 0 176500 -3571.5512 -3571.5512 0.060529261 0.077940279 0.043354223 0.060293279 -3571.5512 0 176600 -3571.5512 -3571.5512 0.0004809786 0.0029927471 0.0051247982 -0.0066746096 -3571.5512 0 176700 -3571.5512 -3571.5512 5.4441218e-05 0.00053227142 -0.0007733511 0.00040440334 -3571.5512 0 176800 -3571.5512 -3571.5512 1.3877448e-05 2.4914562e-05 5.2346726e-05 -3.5628943e-05 -3571.5512 0 176900 -3571.5512 -3571.5512 2.4171935e-06 1.6087177e-06 2.5997437e-06 3.0431189e-06 -3571.5512 0 177000 -3571.5512 -3571.5512 -8.8584788e-07 -5.9249131e-07 -9.6778928e-07 -1.0972631e-06 -3571.5512 0 177044 -3571.5512 -3571.5512 -1.0561358e-07 -7.9360401e-07 1.6391605e-07 3.1284723e-07 -3571.5512 0 Loop time of 4.71306 on 1 procs for 1294 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.48280658 -3571.55124335 -3571.55124335 Force two-norm initial, final = 21.9228 9.27074e-10 Force max component initial, final = 18.069 8.38733e-10 Final line search alpha, max atom move = 1 8.38733e-10 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5415 | 3.5415 | 3.5415 | 0.0 | 75.14 Neigh | 0.54299 | 0.54299 | 0.54299 | 0.0 | 11.52 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 4.26 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.03 Other | | 0.426 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 272 Dangerous builds = 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 : 177044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177044 -3570.1197 -3570.1197 6861.5694 -5520.8909 7349.1193 18756.48 -3570.1197 0 177100 -3570.1965 -3570.1965 818.20398 -1241.1193 721.74266 2973.9885 -3570.1965 0 177200 -3570.1987 -3570.1987 100.29985 228.84465 225.60663 -153.55174 -3570.1987 0 177300 -3570.199 -3570.199 15.663994 -116.03224 180.42998 -17.405758 -3570.199 0 177400 -3570.199 -3570.199 4.1463847 9.9682653 -5.3582558 7.8291446 -3570.199 0 177500 -3570.199 -3570.199 1.1420665 1.9956415 1.4969464 -0.066388591 -3570.199 0 177600 -3570.199 -3570.199 -0.15201395 -0.44123844 -0.2051769 0.1903735 -3570.199 0 177700 -3570.199 -3570.199 -0.25194246 -0.10316844 -0.083055137 -0.56960379 -3570.199 0 177800 -3570.199 -3570.199 0.35540518 -0.038755914 1.1030351 0.0019363819 -3570.199 0 177900 -3570.199 -3570.199 0.0030137648 0.010511616 0.015497146 -0.016967468 -3570.199 0 177902 -3570.199 -3570.199 0.026886997 0.037210017 0.011985773 0.031465202 -3570.199 0 Loop time of 3.69153 on 1 procs for 858 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 = -3570.11965049 -3570.19899036 -3570.19899036 Force two-norm initial, final = 22.8913 5.35243e-05 Force max component initial, final = 19.8191 3.93343e-05 Final line search alpha, max atom move = 1 3.93343e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6715 | 2.6715 | 2.6715 | 0.0 | 72.37 Neigh | 0.54768 | 0.54768 | 0.54768 | 0.0 | 14.84 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 4.95 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.03 Other | | 0.2883 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 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 : 177902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177902 -3568.8681 -3568.8681 6343.8515 -4600.1275 6117.5237 17514.158 -3568.8681 0 178000 -3568.9365 -3568.9365 390.02606 318.28935 443.06129 408.72755 -3568.9365 0 178100 -3568.9369 -3568.9369 -66.776201 -87.000526 -27.92013 -85.407947 -3568.9369 0 178200 -3568.9369 -3568.9369 -4.3020933 2.0573551 -4.7489389 -10.214696 -3568.9369 0 178300 -3568.9369 -3568.9369 -0.86458881 2.0290046 -2.1653029 -2.4574682 -3568.9369 0 178400 -3568.9369 -3568.9369 0.50122757 2.3977412 -1.6598863 0.7658278 -3568.9369 0 178500 -3568.9369 -3568.9369 0.21549186 -0.22372186 -0.72597108 1.5961685 -3568.9369 0 178600 -3568.9369 -3568.9369 0.046717311 -0.083304688 -0.15950107 0.38295769 -3568.9369 0 178644 -3568.9369 -3568.9369 0.065614968 0.13844785 -0.065271328 0.12366838 -3568.9369 0 Loop time of 3.20706 on 1 procs for 742 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.86805588 -3568.93691957 -3568.93691957 Force two-norm initial, final = 20.9795 0.000226802 Force max component initial, final = 18.5113 0.000146382 Final line search alpha, max atom move = 1 0.000146382 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1461 | 2.1461 | 2.1461 | 0.0 | 66.92 Neigh | 0.63232 | 0.63232 | 0.63232 | 0.0 | 19.72 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 4.88 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.03 Other | | 0.2711 | | | 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: 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 = 244 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 : 178644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178644 -3567.828 -3567.828 5417.2437 -3384.6566 4877.6104 14758.777 -3567.828 0 178700 -3567.8749 -3567.8749 -445.9263 -112.56671 -1125.279 -99.933214 -3567.8749 0 178800 -3567.8772 -3567.8772 -18.690926 -19.375602 -9.5156741 -27.181502 -3567.8772 0 178900 -3567.8772 -3567.8772 1.4216978 0.89425524 0.55195033 2.818888 -3567.8772 0 179000 -3567.8772 -3567.8772 -0.44012772 -0.10658756 9.6773093 -10.891105 -3567.8772 0 179100 -3567.8772 -3567.8772 -2.1053942 -1.3690687 -2.6079164 -2.3391975 -3567.8772 0 179200 -3567.8772 -3567.8772 0.062915895 -0.0057373755 0.39275363 -0.19826857 -3567.8772 0 179300 -3567.8772 -3567.8772 -0.68442011 -0.34412849 -1.7558947 0.046762888 -3567.8772 0 179400 -3567.8772 -3567.8772 -1.0277168 -0.80241289 -0.57342991 -1.7073077 -3567.8772 0 179500 -3567.8772 -3567.8772 -0.0012032643 0.0019107747 -0.0047464347 -0.0007741329 -3567.8772 0 179600 -3567.8772 -3567.8772 -0.00018197153 -0.00034909698 0.0004246364 -0.00062145402 -3567.8772 0 179700 -3567.8772 -3567.8772 -3.5609145e-07 -1.4022787e-06 6.3033346e-07 -2.9632911e-07 -3567.8772 0 179800 -3567.8772 -3567.8772 -7.7109623e-08 -2.4927522e-07 5.2890157e-07 -5.1095522e-07 -3567.8772 0 179838 -3567.8772 -3567.8772 9.1764654e-08 2.2015809e-07 1.6825319e-08 3.8310547e-08 -3567.8772 0 Loop time of 4.27251 on 1 procs for 1194 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 = -3567.82796556 -3567.87717158 -3567.87717158 Force two-norm initial, final = 17.4726 2.46265e-10 Force max component initial, final = 15.6029 2.32817e-10 Final line search alpha, max atom move = 1 2.32817e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2914 | 3.2914 | 3.2914 | 0.0 | 77.04 Neigh | 0.43715 | 0.43715 | 0.43715 | 0.0 | 10.23 Comm | 0.17159 | 0.17159 | 0.17159 | 0.0 | 4.02 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.50 Other | | 0.3506 | | | 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: 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 = 219 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 : 179838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179838 -3567.0547 -3567.0547 4019.9514 -2430.9171 3411.0735 11079.698 -3567.0547 0 179900 -3567.0811 -3567.0811 72.48419 99.954426 25.671867 91.826278 -3567.0811 0 180000 -3567.0823 -3567.0823 -24.576418 34.829509 -42.577856 -65.980907 -3567.0823 0 180100 -3567.0823 -3567.0823 -33.183673 -31.253947 -35.38624 -32.910833 -3567.0823 0 180200 -3567.0823 -3567.0823 0.51855916 8.7871097 -13.10439 5.8729576 -3567.0823 0 180300 -3567.0823 -3567.0823 3.0287097 -5.0133128 0.17585785 13.923584 -3567.0823 0 180400 -3567.0823 -3567.0823 0.18268178 0.022391005 0.25379397 0.27186035 -3567.0823 0 180500 -3567.0823 -3567.0823 0.024623617 0.083491384 0.014970349 -0.024590881 -3567.0823 0 180600 -3567.0823 -3567.0823 6.4904501e-06 -5.7760544e-05 -3.6466749e-05 0.00011369864 -3567.0823 0 180700 -3567.0823 -3567.0823 8.307769e-07 9.6073684e-07 9.2339317e-07 6.0820068e-07 -3567.0823 0 180790 -3567.0823 -3567.0823 6.1866264e-08 1.3914132e-07 -3.2279005e-08 7.8736475e-08 -3567.0823 0 Loop time of 3.59106 on 1 procs for 952 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 = -3567.05471057 -3567.08227862 -3567.08227862 Force two-norm initial, final = 13.0125 2.38903e-10 Force max component initial, final = 11.7159 1.47162e-10 Final line search alpha, max atom move = 1 1.47162e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.487 | 2.487 | 2.487 | 0.0 | 69.26 Neigh | 0.55272 | 0.55272 | 0.55272 | 0.0 | 15.39 Comm | 0.09365 | 0.09365 | 0.09365 | 0.0 | 2.61 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.03 Other | | 0.4563 | | | 12.71 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 232 Dangerous builds = 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 : 180790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180790 -3566.5726 -3566.5726 2468.222 -1551.9064 2046.2552 6910.3171 -3566.5726 0 180800 -3566.5811 -3566.5811 2391.5256 3635.1 1586.8269 1952.6499 -3566.5811 0 180900 -3566.5835 -3566.5835 -9.7436912 -12.838902 -13.326491 -3.0656802 -3566.5835 0 181000 -3566.5835 -3566.5835 2.7530618 1.0729346 5.200143 1.9861079 -3566.5835 0 181100 -3566.5835 -3566.5835 7.199015 2.8660123 5.1803124 13.55072 -3566.5835 0 181200 -3566.5835 -3566.5835 -0.24130406 -0.88408907 0.61083206 -0.45065519 -3566.5835 0 181300 -3566.5835 -3566.5835 -0.093707961 -0.72628639 0.46397957 -0.01881706 -3566.5835 0 181400 -3566.5835 -3566.5835 0.0057004183 0.036048885 -0.06371552 0.04476789 -3566.5835 0 181500 -3566.5835 -3566.5835 0.0041484485 0.003915379 0.0042676582 0.0042623084 -3566.5835 0 181600 -3566.5835 -3566.5835 -2.9163637e-07 1.6348501e-06 2.9123398e-06 -5.4220991e-06 -3566.5835 0 181700 -3566.5835 -3566.5835 -1.5451027e-07 -3.2519396e-07 2.3409164e-08 -1.6174601e-07 -3566.5835 0 181727 -3566.5835 -3566.5835 -7.0504932e-08 1.3100975e-08 -1.4318653e-07 -8.1429246e-08 -3566.5835 0 Loop time of 3.44303 on 1 procs for 937 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 = -3566.57261638 -3566.58349043 -3566.58349043 Force two-norm initial, final = 8.10052 1.83254e-10 Force max component initial, final = 7.30833 1.51447e-10 Final line search alpha, max atom move = 1 1.51447e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4399 | 2.4399 | 2.4399 | 0.0 | 70.87 Neigh | 0.51705 | 0.51705 | 0.51705 | 0.0 | 15.02 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 3.68 Output | 0.013388 | 0.013388 | 0.013388 | 0.0 | 0.39 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.03 Other | | 0.3448 | | | 10.01 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: 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 = 174 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181727 -3566.394 -3566.394 943.48878 -557.57437 771.56988 2616.4708 -3566.394 0 181800 -3566.3956 -3566.3956 16.952757 74.582438 32.435657 -56.159824 -3566.3956 0 181900 -3566.3956 -3566.3956 -0.76904044 -0.77304856 -0.38096651 -1.1531062 -3566.3956 0 182000 -3566.3956 -3566.3956 -16.215027 -6.246072 -24.252513 -18.146495 -3566.3956 0 182100 -3566.3956 -3566.3956 1.9798263 0.60346188 3.0107072 2.3253098 -3566.3956 0 182200 -3566.3956 -3566.3956 0.10799247 0.45288212 0.31159991 -0.44050462 -3566.3956 0 182300 -3566.3956 -3566.3956 0.013565702 0.066199282 -0.026962449 0.0014602733 -3566.3956 0 182400 -3566.3956 -3566.3956 0.0093540687 0.021321311 0.022644024 -0.015903128 -3566.3956 0 182500 -3566.3956 -3566.3956 0.00032086316 0.00045951479 0.00018725847 0.0003158162 -3566.3956 0 182600 -3566.3956 -3566.3956 2.3468925e-08 -2.2871416e-07 3.4239172e-07 -4.3270778e-08 -3566.3956 0 182700 -3566.3956 -3566.3956 3.6383649e-07 -1.5514027e-08 6.2169765e-07 4.8532586e-07 -3566.3956 0 182731 -3566.3956 -3566.3956 1.8251501e-08 -2.5441765e-09 -1.6525564e-08 7.3824243e-08 -3566.3956 0 Loop time of 3.44197 on 1 procs for 1004 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 = -3566.39403315 -3566.39562307 -3566.39562307 Force two-norm initial, final = 3.0608 1.14313e-10 Force max component initial, final = 2.76745 7.80839e-11 Final line search alpha, max atom move = 1 7.80839e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8191 | 2.8191 | 2.8191 | 0.0 | 81.90 Neigh | 0.176 | 0.176 | 0.176 | 0.0 | 5.11 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 3.22 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.03 Other | | 0.3347 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 182731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182731 -3566.5213 -3566.5213 -461.39255 402.00882 -270.55749 -1515.629 -3566.5213 0 182800 -3566.5219 -3566.5219 -11.125975 -16.089147 -16.701448 -0.58733139 -3566.5219 0 182900 -3566.5219 -3566.5219 -0.91346017 3.1850861 -5.6568229 -0.26864373 -3566.5219 0 183000 -3566.5219 -3566.5219 0.1379167 -0.57163674 -0.49112021 1.4765071 -3566.5219 0 183100 -3566.5219 -3566.5219 0.05588331 0.074584183 0.051118741 0.041947007 -3566.5219 0 183200 -3566.5219 -3566.5219 -0.024151117 0.070484738 0.011306334 -0.15424442 -3566.5219 0 183221 -3566.5219 -3566.5219 -0.037141979 0.083701521 -0.00071132084 -0.19441614 -3566.5219 0 Loop time of 1.82944 on 1 procs for 490 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 = -3566.52128891 -3566.52187957 -3566.52187957 Force two-norm initial, final = 1.75908 0.000267446 Force max component initial, final = 1.60315 0.000205644 Final line search alpha, max atom move = 1 0.000205644 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 76.01 Neigh | 0.23935 | 0.23935 | 0.23935 | 0.0 | 13.08 Comm | 0.068642 | 0.068642 | 0.068642 | 0.0 | 3.75 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.1301 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183221 -3566.9532 -3566.9532 -2197.3313 1115.8355 -1768.0838 -5939.7457 -3566.9532 0 183300 -3566.9612 -3566.9612 -194.38221 -358.87283 -141.38264 -82.89116 -3566.9612 0 183400 -3566.9613 -3566.9613 -23.650902 22.527025 -65.798207 -27.681525 -3566.9613 0 183500 -3566.9613 -3566.9613 -0.53342613 0.97534461 -2.5097082 -0.065914805 -3566.9613 0 183600 -3566.9613 -3566.9613 -0.52053037 -0.73730707 -0.44472963 -0.37955442 -3566.9613 0 183700 -3566.9613 -3566.9613 -0.46015265 -0.53909598 -0.59066776 -0.25069421 -3566.9613 0 183739 -3566.9613 -3566.9613 0.12254604 -0.084698143 0.25648898 0.1958473 -3566.9613 0 Loop time of 2.08923 on 1 procs for 518 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 = -3566.953231 -3566.96130374 -3566.96130374 Force two-norm initial, final = 6.90684 0.000365948 Force max component initial, final = 6.28262 0.000271272 Final line search alpha, max atom move = 1 0.000271272 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4444 | 1.4444 | 1.4444 | 0.0 | 69.14 Neigh | 0.34234 | 0.34234 | 0.34234 | 0.0 | 16.39 Comm | 0.094268 | 0.094268 | 0.094268 | 0.0 | 4.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.03 Other | | 0.2075 | | | 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: 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 = 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 : 183739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183739 -3567.6791 -3567.6791 -3392.9787 2313.8247 -2899.7047 -9593.056 -3567.6791 0 183800 -3567.7006 -3567.7006 133.62829 27.466609 -9.6414832 383.05976 -3567.7006 0 183900 -3567.7014 -3567.7014 48.671781 -1.7898757 44.77548 103.02974 -3567.7014 0 184000 -3567.7014 -3567.7014 -0.63599208 -3.5084911 -7.5003851 9.1009 -3567.7014 0 184100 -3567.7014 -3567.7014 0.47155488 3.2259786 -7.4957199 5.6844059 -3567.7014 0 184200 -3567.7014 -3567.7014 0.91968559 -0.42709826 2.3128733 0.87328171 -3567.7014 0 184300 -3567.7014 -3567.7014 -0.10881364 -0.10761239 -0.16905204 -0.049776483 -3567.7014 0 184312 -3567.7014 -3567.7014 -0.2264639 -0.29955538 -0.088268353 -0.29156795 -3567.7014 0 Loop time of 2.45301 on 1 procs for 573 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 = -3567.67913563 -3567.7014148 -3567.7014148 Force two-norm initial, final = 11.2946 0.000495176 Force max component initial, final = 10.1459 0.000316757 Final line search alpha, max atom move = 1 0.000316757 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6371 | 1.6371 | 1.6371 | 0.0 | 66.74 Neigh | 0.54482 | 0.54482 | 0.54482 | 0.0 | 22.21 Comm | 0.064576 | 0.064576 | 0.064576 | 0.0 | 2.63 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.03 Other | | 0.2056 | | | 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: 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 = 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 : 184312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184312 -3568.6729 -3568.6729 -4769.1174 2911.1675 -4125.9464 -13092.573 -3568.6729 0 184400 -3568.7141 -3568.7141 -107.83072 -473.54581 -78.213097 228.26676 -3568.7141 0 184500 -3568.7147 -3568.7147 0.32080793 53.136301 -13.975246 -38.198632 -3568.7147 0 184600 -3568.7147 -3568.7147 3.7092971 0.46334229 -3.484825 14.149374 -3568.7147 0 184700 -3568.7147 -3568.7147 22.478455 57.265817 -15.174511 25.344059 -3568.7147 0 184800 -3568.7147 -3568.7147 -0.10299183 -0.6950524 0.29875762 0.087319288 -3568.7147 0 184900 -3568.7147 -3568.7147 -0.094128556 -0.088769802 -0.10769911 -0.085916752 -3568.7147 0 185000 -3568.7147 -3568.7147 0.0028075421 0.0056615067 -0.0057196969 0.0084808166 -3568.7147 0 185100 -3568.7147 -3568.7147 2.6581451e-05 6.1391541e-05 -6.3736476e-05 8.2089289e-05 -3568.7147 0 185175 -3568.7147 -3568.7147 -5.2370599e-07 -3.4092127e-06 -5.9433736e-06 7.7814683e-06 -3568.7147 0 Loop time of 3.51124 on 1 procs for 863 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 = -3568.67291602 -3568.71468132 -3568.71468132 Force two-norm initial, final = 15.4019 1.10129e-08 Force max component initial, final = 13.845 8.22891e-09 Final line search alpha, max atom move = 1 8.22891e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3704 | 2.3704 | 2.3704 | 0.0 | 67.51 Neigh | 0.6639 | 0.6639 | 0.6639 | 0.0 | 18.91 Comm | 0.17609 | 0.17609 | 0.17609 | 0.0 | 5.01 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.2996 | | | 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: 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 = 280 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185175 -3569.8871 -3569.8871 -5617.6087 3920.5779 -5231.2961 -15542.108 -3569.8871 0 185200 -3569.9412 -3569.9412 168.47507 2894.3982 -2423.2905 34.317576 -3569.9412 0 185300 -3569.948 -3569.948 -331.02113 -94.571442 -259.23417 -639.25778 -3569.948 0 185400 -3569.9483 -3569.9483 4.8210884 0.61061613 8.6146852 5.2379638 -3569.9483 0 185500 -3569.9483 -3569.9483 -7.7578734 -1.9311086 -5.8697954 -15.472716 -3569.9483 0 185600 -3569.9483 -3569.9483 -8.8718546 10.022233 -17.131165 -19.506632 -3569.9483 0 185700 -3569.9483 -3569.9483 0.26064308 1.0394887 -1.5165323 1.2589728 -3569.9483 0 185800 -3569.9483 -3569.9483 0.071919717 -0.39423751 0.56706291 0.042933753 -3569.9483 0 185816 -3569.9483 -3569.9483 0.2040258 -0.25905564 0.33443627 0.53669676 -3569.9483 0 Loop time of 2.70146 on 1 procs for 641 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 = -3569.88714147 -3569.94826197 -3569.94826197 Force two-norm initial, final = 18.5051 0.000775421 Force max component initial, final = 16.432 0.000567449 Final line search alpha, max atom move = 1 0.000567449 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 63.94 Neigh | 0.67908 | 0.67908 | 0.67908 | 0.0 | 25.14 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 4.22 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.03 Other | | 0.1801 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 261 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 : 185816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185816 -3571.2296 -3571.2296 -6221.5362 4762.3054 -6324.1574 -17102.757 -3571.2296 0 185900 -3571.3023 -3571.3023 -233.85484 -639.5836 54.769892 -116.75081 -3571.3023 0 186000 -3571.303 -3571.303 -7.0507258 -14.913246 36.420843 -42.659775 -3571.303 0 186100 -3571.3031 -3571.3031 -4.731075 3.7113063 -17.040794 -0.86373703 -3571.3031 0 186200 -3571.3031 -3571.3031 5.1052507 6.27075 7.2729324 1.7720696 -3571.3031 0 186300 -3571.3031 -3571.3031 -1.2992942 -0.85869572 -2.1311514 -0.90803544 -3571.3031 0 186400 -3571.3031 -3571.3031 -0.43399504 -1.152851 0.93698891 -1.086123 -3571.3031 0 186500 -3571.3031 -3571.3031 -0.061897497 -0.34944999 0.21175419 -0.047996698 -3571.3031 0 186547 -3571.3031 -3571.3031 0.065356283 -0.078430035 0.17275788 0.101741 -3571.3031 0 Loop time of 2.97182 on 1 procs for 731 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 = -3571.22963985 -3571.30305791 -3571.30305791 Force two-norm initial, final = 20.6458 0.000253962 Force max component initial, final = 18.0776 0.000182573 Final line search alpha, max atom move = 1 0.000182573 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.001 | 2.001 | 2.001 | 0.0 | 67.33 Neigh | 0.56415 | 0.56415 | 0.56415 | 0.0 | 18.98 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 4.29 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.03 Other | | 0.2781 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 232 Dangerous builds = 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 : 186547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186547 -3572.5417 -3572.5417 -5926.6147 5836.7408 -7226.6337 -16389.951 -3572.5417 0 186600 -3572.607 -3572.607 430.59281 1740.0311 -755.673 307.42034 -3572.607 0 186700 -3572.6101 -3572.6101 111.60366 280.09397 -786.64896 841.36598 -3572.6101 0 186800 -3572.6103 -3572.6103 -2.034919 2.7566001 1.714867 -10.576224 -3572.6103 0 186900 -3572.6103 -3572.6103 1.0456407 1.317979 1.2786875 0.54025573 -3572.6103 0 187000 -3572.6103 -3572.6103 -0.12335117 0.067557903 -0.3219173 -0.11569413 -3572.6103 0 187100 -3572.6103 -3572.6103 -0.22422989 -0.43680194 -0.27007048 0.034182741 -3572.6103 0 187200 -3572.6103 -3572.6103 -0.26275574 -0.24837138 -0.222788 -0.31710783 -3572.6103 0 187300 -3572.6103 -3572.6103 -0.041239133 -0.20633809 0.16349522 -0.080874526 -3572.6103 0 187400 -3572.6103 -3572.6103 -0.00042946106 -0.00050457919 -0.00072630178 -5.7502201e-05 -3572.6103 0 187500 -3572.6103 -3572.6103 -7.0605027e-06 -8.7817718e-06 -6.4091772e-06 -5.9905592e-06 -3572.6103 0 187600 -3572.6103 -3572.6103 4.1612095e-07 8.7832367e-07 4.5744033e-07 -8.7401161e-08 -3572.6103 0 187611 -3572.6103 -3572.6103 -9.4709397e-08 -8.9432375e-08 -1.6845484e-07 -2.6240978e-08 -3572.6103 0 Loop time of 4.04586 on 1 procs for 1064 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 = -3572.54168866 -3572.61030898 -3572.61030898 Force two-norm initial, final = 20.585 3.02947e-10 Force max component initial, final = 17.3196 1.7799e-10 Final line search alpha, max atom move = 1 1.7799e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0136 | 3.0136 | 3.0136 | 0.0 | 74.48 Neigh | 0.51365 | 0.51365 | 0.51365 | 0.0 | 12.70 Comm | 0.14777 | 0.14777 | 0.14777 | 0.0 | 3.65 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.03 Other | | 0.3693 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 234 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 : 187611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187611 -3573.5722 -3573.5722 -4485.3594 6826.7685 -7817.9956 -12464.851 -3573.5722 0 187700 -3573.6134 -3573.6134 -21.658894 -525.33871 196.18067 264.18136 -3573.6134 0 187800 -3573.6138 -3573.6138 12.093006 -10.086065 47.385038 -1.0199537 -3573.6138 0 187900 -3573.6138 -3573.6138 -24.218439 -43.819738 0.58792214 -29.423502 -3573.6138 0 188000 -3573.6138 -3573.6138 -9.2184183 -11.991397 -10.372783 -5.2910751 -3573.6138 0 188100 -3573.6138 -3573.6138 2.6326548 3.2009563 -0.08170365 4.7787118 -3573.6138 0 188200 -3573.6138 -3573.6138 0.67511022 0.30184906 0.5764251 1.1470565 -3573.6138 0 188300 -3573.6138 -3573.6138 -0.013777141 -0.076993647 0.19226915 -0.15660693 -3573.6138 0 188393 -3573.6138 -3573.6138 0.0010165888 0.0059321665 0.00033472274 -0.0032171227 -3573.6138 0 Loop time of 3.16605 on 1 procs for 782 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 = -3573.57215341 -3573.61379868 -3573.61379868 Force two-norm initial, final = 17.6139 1.41651e-05 Force max component initial, final = 13.1687 6.26454e-06 Final line search alpha, max atom move = 1 6.26454e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1884 | 2.1884 | 2.1884 | 0.0 | 69.12 Neigh | 0.63101 | 0.63101 | 0.63101 | 0.0 | 19.93 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 3.34 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.03 Other | | 0.2398 | | | 7.57 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: 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 = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188393 -3573.9897 -3573.9897 -1664.0784 7777.8922 -7817.4953 -4952.632 -3573.9897 0 188400 -3573.9959 -3573.9959 110.48747 1097.9337 -298.51337 -467.95789 -3573.9959 0 188500 -3573.9978 -3573.9978 9.7686291 -1.8361221 -38.614338 69.756347 -3573.9978 0 188600 -3573.9979 -3573.9979 1.6653301 2.4035069 6.1001846 -3.5077013 -3573.9979 0 188700 -3573.9979 -3573.9979 2.1157253 4.0835983 5.5471769 -3.2835993 -3573.9979 0 188800 -3573.9979 -3573.9979 -0.31054021 1.0206507 -1.6407427 -0.31152857 -3573.9979 0 188900 -3573.9979 -3573.9979 -0.1497257 0.23253136 -0.23218081 -0.44952766 -3573.9979 0 189000 -3573.9979 -3573.9979 -0.7368367 -0.98184709 -0.71994027 -0.50872275 -3573.9979 0 189100 -3573.9979 -3573.9979 0.022693296 0.040876979 0.029317245 -0.0021143346 -3573.9979 0 189200 -3573.9979 -3573.9979 0.0011348341 0.0015150644 0.0010406159 0.00084882195 -3573.9979 0 189300 -3573.9979 -3573.9979 -5.9956544e-07 -7.2276247e-07 3.2500897e-06 -4.3260235e-06 -3573.9979 0 189381 -3573.9979 -3573.9979 1.2008928e-08 -6.4088398e-08 1.1534799e-07 -1.5232806e-08 -3573.9979 0 Loop time of 3.43985 on 1 procs for 988 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.98974001 -3573.99789792 -3573.99789792 Force two-norm initial, final = 12.8726 1.47185e-10 Force max component initial, final = 8.25743 1.21857e-10 Final line search alpha, max atom move = 1 1.21857e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.617 | 2.617 | 2.617 | 0.0 | 76.08 Neigh | 0.34972 | 0.34972 | 0.34972 | 0.0 | 10.17 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 3.84 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.03 Other | | 0.3395 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 189381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189381 -3573.4799 -3573.4799 2454.9834 8123.7695 -7172.0632 6413.2439 -3573.4799 0 189400 -3573.4902 -3573.4902 471.7245 768.65391 626.2439 20.275697 -3573.4902 0 189500 -3573.4914 -3573.4914 18.999836 21.980069 32.848542 2.1708971 -3573.4914 0 189600 -3573.4914 -3573.4914 -17.655239 -42.980257 -6.0210495 -3.9644116 -3573.4914 0 189700 -3573.4914 -3573.4914 1.1514034 1.8684331 1.9612416 -0.37546441 -3573.4914 0 189800 -3573.4914 -3573.4914 -1.1660315 0.87715694 -1.959157 -2.4160945 -3573.4914 0 189900 -3573.4914 -3573.4914 0.057857687 -0.046610219 0.2800018 -0.059818516 -3573.4914 0 190000 -3573.4914 -3573.4914 -0.0028574693 -0.0057461512 0.0086478952 -0.011474152 -3573.4914 0 190100 -3573.4914 -3573.4914 5.0841094e-05 0.00014488706 -4.3053737e-05 5.0689961e-05 -3573.4914 0 190200 -3573.4914 -3573.4914 -1.7073416e-08 -1.9830976e-08 1.2183064e-08 -4.3572335e-08 -3573.4914 0 190208 -3573.4914 -3573.4914 -5.0800841e-08 -5.2860751e-08 -8.145275e-08 -1.8089022e-08 -3573.4914 0 Loop time of 2.47444 on 1 procs for 827 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 = -3573.47986436 -3573.49137198 -3573.49137198 Force two-norm initial, final = 13.4665 1.44806e-10 Force max component initial, final = 8.58039 8.60572e-11 Final line search alpha, max atom move = 1 8.60572e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 69.15 Neigh | 0.49018 | 0.49018 | 0.49018 | 0.0 | 19.81 Comm | 0.075391 | 0.075391 | 0.075391 | 0.0 | 3.05 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.04 Other | | 0.1965 | | | 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: 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 = 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 : 190208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190208 -3571.9267 -3571.9267 7391.9124 7781.567 -5804.6264 20198.797 -3571.9267 0 190300 -3572.0176 -3572.0176 -286.68219 -30.321745 -217.98286 -611.74198 -3572.0176 0 190400 -3572.0192 -3572.0192 -58.481996 -265.69103 74.748133 15.496906 -3572.0192 0 190500 -3572.0192 -3572.0192 0.68871229 -6.2566734 48.785209 -40.462399 -3572.0192 0 190600 -3572.0193 -3572.0193 37.105611 39.242379 53.359015 18.715438 -3572.0193 0 190700 -3572.0193 -3572.0193 1.0399262 1.1436831 -0.096623592 2.0727191 -3572.0193 0 190800 -3572.0193 -3572.0193 -1.9032293 -4.0468421 -0.35161389 -1.311232 -3572.0193 0 190900 -3572.0193 -3572.0193 -0.10474459 -0.30103346 -0.24366875 0.23046844 -3572.0193 0 191000 -3572.0193 -3572.0193 0.011507614 0.1357385 -0.15588192 0.054666264 -3572.0193 0 191100 -3572.0193 -3572.0193 0.023154619 -0.088477507 0.23486106 -0.076919696 -3572.0193 0 191200 -3572.0193 -3572.0193 0.0022884149 0.01104639 -0.020956308 0.016775162 -3572.0193 0 191300 -3572.0193 -3572.0193 0.0012655961 0.0060292228 -0.026145195 0.02391276 -3572.0193 0 191400 -3572.0193 -3572.0193 0.00028656509 -0.00022110603 0.0006751516 0.00040564969 -3572.0193 0 191500 -3572.0193 -3572.0193 -4.0253172e-06 -4.5222658e-06 -4.3650156e-06 -3.1886702e-06 -3572.0193 0 191522 -3572.0193 -3572.0193 2.0297949e-07 3.5424868e-08 -1.7032235e-07 7.4383596e-07 -3572.0193 0 Loop time of 4.79487 on 1 procs for 1314 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 = -3571.9266629 -3572.01925397 -3572.01925397 Force two-norm initial, final = 24.5633 1.13692e-09 Force max component initial, final = 21.3361 7.85656e-10 Final line search alpha, max atom move = 1 7.85656e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7476 | 3.7476 | 3.7476 | 0.0 | 78.16 Neigh | 0.43746 | 0.43746 | 0.43746 | 0.0 | 9.12 Comm | 0.14579 | 0.14579 | 0.14579 | 0.0 | 3.04 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.03 Other | | 0.462 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 283 Dangerous builds = 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 : 191522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191522 -3569.5344 -3569.5344 11585.5 6518.0077 -4144.8595 32383.353 -3569.5344 0 191600 -3569.7528 -3569.7528 -165.20859 -740.522 -99.107626 344.00386 -3569.7528 0 191700 -3569.7601 -3569.7601 20.655235 22.123123 25.127584 14.714998 -3569.7601 0 191800 -3569.7602 -3569.7602 -138.4944 -143.10429 -40.514551 -231.86436 -3569.7602 0 191900 -3569.7602 -3569.7602 1.9739449 2.0553516 1.4084083 2.4580749 -3569.7602 0 192000 -3569.7602 -3569.7602 2.6621045 4.18585 0.49960796 3.3008556 -3569.7602 0 192100 -3569.7602 -3569.7602 0.1568046 0.11006842 0.18008835 0.18025703 -3569.7602 0 192200 -3569.7602 -3569.7602 0.027573761 0.031031025 0.010292416 0.041397842 -3569.7602 0 192300 -3569.7602 -3569.7602 0.0066082356 0.0075924339 0.013882003 -0.0016497301 -3569.7602 0 192400 -3569.7602 -3569.7602 4.7333068e-05 0.00040693921 -0.00010641671 -0.00015852329 -3569.7602 0 192500 -3569.7602 -3569.7602 3.0496751e-08 -1.6417265e-06 2.5124382e-06 -7.792214e-07 -3569.7602 0 192524 -3569.7602 -3569.7602 -8.9653433e-08 3.2223775e-07 -2.0878771e-07 -3.8241033e-07 -3569.7602 0 Loop time of 4.22582 on 1 procs for 1002 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 = -3569.53435695 -3569.76018895 -3569.76018895 Force two-norm initial, final = 36.724 8.31116e-10 Force max component initial, final = 34.216 4.04009e-10 Final line search alpha, max atom move = 1 4.04009e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1185 | 3.1185 | 3.1185 | 0.0 | 73.80 Neigh | 0.59649 | 0.59649 | 0.59649 | 0.0 | 14.12 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 3.52 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.03 Other | | 0.3605 | | | 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 250 Dangerous builds = 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 : 192524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192524 -3566.6984 -3566.6984 14511.02 4735.6557 -2575.5326 41372.936 -3566.6984 0 192600 -3567.0381 -3567.0381 -132.90594 -634.69064 156.27606 79.696764 -3567.0381 0 192700 -3567.0425 -3567.0425 -61.245951 279.90929 -410.50482 -53.142313 -3567.0425 0 192800 -3567.0427 -3567.0427 -7.7249555 -11.661573 -14.007619 2.4943259 -3567.0427 0 192900 -3567.0427 -3567.0427 5.5384358 10.469886 4.050443 2.0949786 -3567.0427 0 193000 -3567.0427 -3567.0427 -3.8925783 4.4621727 -6.2044576 -9.9354501 -3567.0427 0 193100 -3567.0427 -3567.0427 -0.76868342 -1.3624738 1.3970258 -2.3406023 -3567.0427 0 193200 -3567.0427 -3567.0427 2.4108098 3.2731202 3.0576016 0.90170757 -3567.0427 0 193300 -3567.0427 -3567.0427 0.44291682 0.30188517 0.92675846 0.10010684 -3567.0427 0 193400 -3567.0427 -3567.0427 -0.023884759 -0.013128971 -0.16478184 0.10625653 -3567.0427 0 193500 -3567.0427 -3567.0427 -0.0017549551 -0.0022386351 0.0019563076 -0.0049825377 -3567.0427 0 193600 -3567.0427 -3567.0427 -2.1039573e-06 -2.5598868e-06 -4.8568691e-05 4.4816705e-05 -3567.0427 0 193700 -3567.0427 -3567.0427 5.7462603e-08 3.8077798e-08 9.4180881e-08 4.0129129e-08 -3567.0427 0 Loop time of 4.96676 on 1 procs for 1176 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 = -3566.69836571 -3567.04267402 -3567.04267402 Force two-norm initial, final = 46.0333 1.24021e-10 Force max component initial, final = 43.7327 9.96082e-11 Final line search alpha, max atom move = 1 9.96082e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.592 | 3.592 | 3.592 | 0.0 | 72.32 Neigh | 0.74419 | 0.74419 | 0.74419 | 0.0 | 14.98 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 2.90 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.03 Other | | 0.4849 | | | 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: 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 = 300 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193700 -3563.7905 -3563.7905 15354.015 2598.53 -1432.9159 44896.431 -3563.7905 0 193800 -3564.1834 -3564.1834 -833.81964 -465.87552 -1675.6849 -359.89849 -3564.1834 0 193900 -3564.1856 -3564.1856 142.04645 348.25089 686.78586 -608.8974 -3564.1856 0 194000 -3564.1858 -3564.1858 15.584687 89.640762 -39.062225 -3.8244755 -3564.1858 0 194100 -3564.1858 -3564.1858 1.892913 0.89902449 -21.777553 26.557267 -3564.1858 0 194200 -3564.1858 -3564.1858 -9.0686814 -12.170676 -7.6790073 -7.3563609 -3564.1858 0 194300 -3564.1858 -3564.1858 -0.015208943 -0.12046706 0.22298573 -0.14814551 -3564.1858 0 194400 -3564.1858 -3564.1858 0.14449048 -0.0056418315 0.2707798 0.16833346 -3564.1858 0 194500 -3564.1858 -3564.1858 0.0019197446 -0.00025710173 0.0063069752 -0.00029063959 -3564.1858 0 194600 -3564.1858 -3564.1858 3.7368909e-05 0.00024588302 -0.00022556265 9.1786359e-05 -3564.1858 0 194700 -3564.1858 -3564.1858 2.7184034e-06 -6.9003778e-07 5.6050801e-06 3.2401677e-06 -3564.1858 0 194783 -3564.1858 -3564.1858 1.1583447e-07 8.5749068e-08 2.231558e-07 3.8598543e-08 -3564.1858 0 Loop time of 3.94631 on 1 procs for 1083 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 = -3563.79052438 -3564.18580075 -3564.18580075 Force two-norm initial, final = 49.6636 2.92406e-10 Force max component initial, final = 47.4828 2.36144e-10 Final line search alpha, max atom move = 1 2.36144e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.63 | 2.63 | 2.63 | 0.0 | 66.64 Neigh | 0.78733 | 0.78733 | 0.78733 | 0.0 | 19.95 Comm | 0.15797 | 0.15797 | 0.15797 | 0.0 | 4.00 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.03 Other | | 0.3696 | | | 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: 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 = 300 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194783 -3561.0351 -3561.0351 14919.471 639.09042 -646.95259 44766.274 -3561.0351 0 194800 -3561.3668 -3561.3668 1606.7123 959.67644 -1249.7907 5110.2512 -3561.3668 0 194900 -3561.4202 -3561.4202 -805.87843 -1612.8227 -1228.1285 423.3159 -3561.4202 0 195000 -3561.4206 -3561.4206 23.299787 -61.87337 29.381039 102.39169 -3561.4206 0 195100 -3561.4206 -3561.4206 3.389221 37.461935 -2.0264722 -25.2678 -3561.4206 0 195200 -3561.4206 -3561.4206 0.42512875 -0.1252307 0.27448604 1.1261309 -3561.4206 0 195300 -3561.4206 -3561.4206 3.5469574 5.8762943 1.2507372 3.5138406 -3561.4206 0 195400 -3561.4206 -3561.4206 -0.69346678 -1.5721019 0.25100092 -0.75929934 -3561.4206 0 195447 -3561.4206 -3561.4206 -0.28630067 -0.76291515 0.23410629 -0.33009313 -3561.4206 0 Loop time of 1.72 on 1 procs for 664 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 = -3561.03505545 -3561.42062011 -3561.42062011 Force two-norm initial, final = 49.4021 0.000920435 Force max component initial, final = 47.3733 0.000807931 Final line search alpha, max atom move = 1 0.000807931 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 65.05 Neigh | 0.36009 | 0.36009 | 0.36009 | 0.0 | 20.94 Comm | 0.068898 | 0.068898 | 0.068898 | 0.0 | 4.01 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.1711 | | | 9.95 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 255 Dangerous builds = 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 : 195447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195447 -3558.5429 -3558.5429 13936.316 -353.17382 -176.65129 42338.773 -3558.5429 0 195500 -3558.8716 -3558.8716 -863.18985 -88.454574 173.02099 -2674.136 -3558.8716 0 195600 -3558.8816 -3558.8816 32.403018 28.682009 -27.228902 95.755947 -3558.8816 0 195700 -3558.8817 -3558.8817 9.869381 6.7342012 -3.9781049 26.852047 -3558.8817 0 195800 -3558.8817 -3558.8817 3.2293572 2.7436951 3.7476034 3.1967731 -3558.8817 0 195900 -3558.8817 -3558.8817 3.3886946 7.3186731 5.6444334 -2.7970226 -3558.8817 0 196000 -3558.8818 -3558.8818 -6.9526056 -6.8213755 -4.8301876 -9.2062538 -3558.8818 0 196100 -3558.8818 -3558.8818 0.070904468 0.11009536 -0.081182545 0.18380059 -3558.8818 0 196139 -3558.8818 -3558.8818 -0.37554382 -0.47619707 -0.31573124 -0.33470316 -3558.8818 0 Loop time of 1.71082 on 1 procs for 692 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 = -3558.54289299 -3558.88175167 -3558.88175167 Force two-norm initial, final = 46.6725 0.00087841 Force max component initial, final = 44.8316 0.000504581 Final line search alpha, max atom move = 1 0.000504581 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 59.56 Neigh | 0.49451 | 0.49451 | 0.49451 | 0.0 | 28.91 Comm | 0.063934 | 0.063934 | 0.063934 | 0.0 | 3.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.05 Other | | 0.1324 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 345 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 : 196139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196139 -3556.3533 -3556.3533 12434.853 -1150.0317 27.518273 38427.072 -3556.3533 0 196200 -3556.625 -3556.625 699.55036 656.53103 810.9276 631.19245 -3556.625 0 196300 -3556.6306 -3556.6306 45.96065 58.393359 -40.248136 119.73673 -3556.6306 0 196400 -3556.6308 -3556.6308 49.037826 -0.39371596 107.75875 39.748439 -3556.6308 0 196500 -3556.6309 -3556.6309 -3.2386794 6.4687632 -6.7377621 -9.4470393 -3556.6309 0 196600 -3556.6309 -3556.6309 -1.1788404 1.7197772 -1.6352489 -3.6210496 -3556.6309 0 196700 -3556.6309 -3556.6309 0.29855602 1.0111632 -0.80037803 0.68488294 -3556.6309 0 196800 -3556.6309 -3556.6309 0.16082726 -0.28127442 0.45825588 0.30550032 -3556.6309 0 196900 -3556.6309 -3556.6309 0.031881462 -0.22295274 0.33347004 -0.014872908 -3556.6309 0 197000 -3556.6309 -3556.6309 0.0012103377 0.0007136691 -0.00110186 0.0040192041 -3556.6309 0 197100 -3556.6309 -3556.6309 0.00026768485 -0.00090333771 0.00083148468 0.00087490758 -3556.6309 0 197200 -3556.6309 -3556.6309 5.6388233e-06 7.1820001e-06 4.6143223e-06 5.1201475e-06 -3556.6309 0 197300 -3556.6309 -3556.6309 -8.6832218e-07 -1.9816017e-06 -1.5011796e-07 -4.7324685e-07 -3556.6309 0 197341 -3556.6309 -3556.6309 2.8596902e-07 4.1320421e-07 1.7737941e-07 2.6732344e-07 -3556.6309 0 Loop time of 3.8131 on 1 procs for 1202 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 = -3556.35326083 -3556.63086383 -3556.63086383 Force two-norm initial, final = 42.339 6.33899e-10 Force max component initial, final = 40.7134 4.38065e-10 Final line search alpha, max atom move = 1 4.38065e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6557 | 2.6557 | 2.6557 | 0.0 | 69.65 Neigh | 0.64669 | 0.64669 | 0.64669 | 0.0 | 16.96 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 3.03 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.04 Other | | 0.3935 | | | 10.32 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: 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 = 307 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 : 197341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197341 -3554.4798 -3554.4798 10786.687 -1454.6368 201.33377 33613.363 -3554.4798 0 197400 -3554.6881 -3554.6881 351.91052 73.028928 -24.505522 1007.2082 -3554.6881 0 197500 -3554.6926 -3554.6926 -296.51842 -59.537664 -358.82607 -471.19153 -3554.6926 0 197600 -3554.6927 -3554.6927 -5.4977931 -7.5151784 -7.7602207 -1.2179802 -3554.6927 0 197700 -3554.6927 -3554.6927 -2.6668827 -8.4226562 2.5586625 -2.1366544 -3554.6927 0 197800 -3554.6927 -3554.6927 -2.1963911 -1.9070289 -0.49221688 -4.1899275 -3554.6927 0 197900 -3554.6927 -3554.6927 0.037676615 -0.20105438 0.20387162 0.1102126 -3554.6927 0 198000 -3554.6927 -3554.6927 -0.00078390813 0.044115556 -0.012231169 -0.034236111 -3554.6927 0 198100 -3554.6927 -3554.6927 2.6450023e-05 -0.00010776497 4.5080825e-05 0.00014203422 -3554.6927 0 198200 -3554.6927 -3554.6927 4.5252726e-07 2.4374885e-06 4.4196559e-08 -1.1241033e-06 -3554.6927 0 198259 -3554.6927 -3554.6927 -6.71348e-08 6.7093508e-08 -9.3159535e-08 -1.7533837e-07 -3554.6927 0 Loop time of 3.54974 on 1 procs for 918 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 = -3554.47984366 -3554.69274009 -3554.69274009 Force two-norm initial, final = 37.0365 2.25157e-10 Force max component initial, final = 35.6329 1.85871e-10 Final line search alpha, max atom move = 1 1.85871e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5514 | 2.5514 | 2.5514 | 0.0 | 71.88 Neigh | 0.54788 | 0.54788 | 0.54788 | 0.0 | 15.43 Comm | 0.17736 | 0.17736 | 0.17736 | 0.0 | 5.00 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.2718 | | | 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: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 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 : 198259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198259 -3552.9079 -3552.9079 8884.3021 -1860.9012 129.99749 28383.81 -3552.9079 0 198300 -3553.0553 -3553.0553 745.39374 -0.38260585 1529.525 707.0388 -3553.0553 0 198400 -3553.0619 -3553.0619 69.041035 557.25638 -282.89413 -67.23914 -3553.0619 0 198500 -3553.0621 -3553.0621 -8.9767943 6.2977829 -21.374129 -11.854037 -3553.0621 0 198600 -3553.0621 -3553.0621 -1.5793028 0.35706265 -0.45914787 -4.6358232 -3553.0621 0 198700 -3553.0621 -3553.0621 -0.051943606 -0.080287433 0.057547233 -0.13309062 -3553.0621 0 198800 -3553.0621 -3553.0621 -0.00028078694 -0.00027842084 -0.00028701549 -0.0002769245 -3553.0621 0 198856 -3553.0621 -3553.0621 -0.0005143721 -0.00055632537 -0.001144964 0.00015817307 -3553.0621 0 Loop time of 1.5509 on 1 procs for 597 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 = -3552.90790594 -3553.06212557 -3553.06212557 Force two-norm initial, final = 31.3082 2.2209e-06 Force max component initial, final = 30.104 1.21481e-06 Final line search alpha, max atom move = 1 1.21481e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 65.57 Neigh | 0.3041 | 0.3041 | 0.3041 | 0.0 | 19.61 Comm | 0.075885 | 0.075885 | 0.075885 | 0.0 | 4.89 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.04 Other | | 0.1532 | | | 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: 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 = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198856 -3551.6237 -3551.6237 7250.615 -1763.6949 165.55791 23349.982 -3551.6237 0 198900 -3551.7239 -3551.7239 289.57299 295.27068 299.29917 274.14913 -3551.7239 0 199000 -3551.729 -3551.729 31.1466 73.400686 51.632788 -31.593675 -3551.729 0 199100 -3551.7291 -3551.7291 -5.8132339 4.2715297 -6.2244693 -15.486762 -3551.7291 0 199200 -3551.7292 -3551.7292 1.3185678 2.9215233 6.0723401 -5.03816 -3551.7292 0 199300 -3551.7292 -3551.7292 -1.5835959 -4.4018567 -1.8913756 1.5424445 -3551.7292 0 199400 -3551.7292 -3551.7292 0.63154243 0.84773398 0.54861154 0.49828176 -3551.7292 0 199500 -3551.7292 -3551.7292 0.59674236 0.46213743 0.35274749 0.97534216 -3551.7292 0 199600 -3551.7292 -3551.7292 -0.070089827 -0.091118558 -0.052871383 -0.066279539 -3551.7292 0 199700 -3551.7292 -3551.7292 -0.0010888 -0.0010249319 -0.00098663165 -0.0012548364 -3551.7292 0 199775 -3551.7292 -3551.7292 5.7817379e-05 5.4838689e-05 7.8388673e-05 4.0224774e-05 -3551.7292 0 Loop time of 2.60211 on 1 procs for 919 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 = -3551.62368702 -3551.72915771 -3551.72915771 Force two-norm initial, final = 25.7654 1.32371e-07 Force max component initial, final = 24.7756 8.32012e-08 Final line search alpha, max atom move = 1 8.32012e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9124 | 1.9124 | 1.9124 | 0.0 | 73.49 Neigh | 0.39863 | 0.39863 | 0.39863 | 0.0 | 15.32 Comm | 0.094126 | 0.094126 | 0.094126 | 0.0 | 3.62 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.1958 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 290 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199775 -3550.6118 -3550.6118 5696.7189 -1569.1493 195.33651 18463.97 -3550.6118 0 199800 -3550.6721 -3550.6721 -468.34637 -117.94281 -1512.5662 225.46993 -3550.6721 0 199900 -3550.6784 -3550.6784 16.759085 30.545861 45.768028 -26.036635 -3550.6784 0 200000 -3550.6785 -3550.6785 48.374653 50.868836 71.91171 22.343414 -3550.6785 0 200100 -3550.6785 -3550.6785 8.4390965 -5.9341903 -0.44767914 31.699159 -3550.6785 0 200200 -3550.6785 -3550.6785 -11.907905 -23.10953 -5.503385 -7.1107998 -3550.6785 0 200300 -3550.6785 -3550.6785 -0.22429678 -0.13667952 0.024006701 -0.56021752 -3550.6785 0 200400 -3550.6785 -3550.6785 -0.050937878 -0.14052503 0.1011964 -0.11348501 -3550.6785 0 200486 -3550.6785 -3550.6785 0.015729581 0.015671732 0.017345455 0.014171558 -3550.6785 0 Loop time of 1.98034 on 1 procs for 711 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 = -3550.61179601 -3550.67851907 -3550.67851907 Force two-norm initial, final = 20.3824 8.91776e-05 Force max component initial, final = 19.5983 1.84158e-05 Final line search alpha, max atom move = 1 1.84158e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 73.73 Neigh | 0.2941 | 0.2941 | 0.2941 | 0.0 | 14.85 Comm | 0.066162 | 0.066162 | 0.066162 | 0.0 | 3.34 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.1591 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 200486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200486 -3549.8601 -3549.8601 4194.3735 -1201.1136 159.44779 13624.786 -3549.8601 0 200500 -3549.89 -3549.89 -1281.4196 -552.90691 -2877.4342 -413.91766 -3549.89 0 200600 -3549.8973 -3549.8973 58.130261 -4.7695644 16.537314 162.62304 -3549.8973 0 200700 -3549.8974 -3549.8974 9.1229781 21.123795 0.35897475 5.8861647 -3549.8974 0 200800 -3549.8974 -3549.8974 2.9661424 -1.5802967 -0.018868189 10.497592 -3549.8974 0 200900 -3549.8974 -3549.8974 3.0104033 3.3184306 1.2862817 4.4264976 -3549.8974 0 201000 -3549.8974 -3549.8974 0.42286651 -0.12658803 -0.1386647 1.5338523 -3549.8974 0 201100 -3549.8974 -3549.8974 -0.10928566 -0.18097339 -0.069588191 -0.077295418 -3549.8974 0 201200 -3549.8974 -3549.8974 0.002547005 0.0023403094 0.002857121 0.0024435844 -3549.8974 0 201281 -3549.8974 -3549.8974 -1.0248271e-07 -2.0305999e-06 4.9684007e-07 1.2263116e-06 -3549.8974 0 Loop time of 1.84204 on 1 procs for 795 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 = -3549.86007854 -3549.89739072 -3549.89739072 Force two-norm initial, final = 15.0482 7.1653e-09 Force max component initial, final = 14.466 2.15648e-09 Final line search alpha, max atom move = 1 2.15648e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 72.37 Neigh | 0.27252 | 0.27252 | 0.27252 | 0.0 | 14.79 Comm | 0.069452 | 0.069452 | 0.069452 | 0.0 | 3.77 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.04 Other | | 0.166 | | | 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: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 200 Dangerous builds = 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 : 201281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201281 -3549.3579 -3549.3579 2738.7746 -941.67515 45.79026 9112.2088 -3549.3579 0 201300 -3549.3724 -3549.3724 460.39086 568.25552 598.73515 214.18192 -3549.3724 0 201400 -3549.3747 -3549.3747 10.548662 88.786362 -23.97873 -33.161646 -3549.3747 0 201500 -3549.3747 -3549.3747 -5.6070438 -9.9725894 -3.5960569 -3.252485 -3549.3747 0 201600 -3549.3747 -3549.3747 3.254919 6.443641 -0.51000561 3.8311218 -3549.3747 0 201700 -3549.3747 -3549.3747 -7.3656516 -4.0618824 -12.163825 -5.8712476 -3549.3747 0 201800 -3549.3747 -3549.3747 -0.078983773 0.11326699 -0.14140624 -0.20881207 -3549.3747 0 201900 -3549.3747 -3549.3747 0.0074030451 0.047071873 0.14400171 -0.16886445 -3549.3747 0 201902 -3549.3747 -3549.3747 0.020154039 0.019608347 0.020724305 0.020129465 -3549.3747 0 Loop time of 1.61771 on 1 procs for 621 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 = -3549.35793579 -3549.37472338 -3549.37472338 Force two-norm initial, final = 10.0726 4.9263e-05 Force max component initial, final = 9.67692 2.20116e-05 Final line search alpha, max atom move = 1 2.20116e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.173 | 1.173 | 1.173 | 0.0 | 72.51 Neigh | 0.2689 | 0.2689 | 0.2689 | 0.0 | 16.62 Comm | 0.060177 | 0.060177 | 0.060177 | 0.0 | 3.72 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.04 Other | | 0.1147 | | | 7.09 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: 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 = 195 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201902 -3549.0974 -3549.0974 1429.6448 -346.01851 -18.462691 4653.4157 -3549.0974 0 202000 -3549.1019 -3549.1019 46.925442 339.0112 -145.90913 -52.325745 -3549.1019 0 202100 -3549.1019 -3549.1019 -1.9975265 1.0730294 -12.452494 5.3868856 -3549.1019 0 202200 -3549.1019 -3549.1019 1.1701717 1.4922809 0.81752436 1.2007099 -3549.1019 0 202300 -3549.1019 -3549.1019 0.35146481 -0.27320845 0.012319678 1.3152832 -3549.1019 0 202400 -3549.1019 -3549.1019 0.22409397 0.71132368 -0.037220756 -0.001821004 -3549.1019 0 202500 -3549.1019 -3549.1019 -0.0049163986 0.006778111 0.0014305166 -0.022957824 -3549.1019 0 202600 -3549.1019 -3549.1019 0.020064592 0.028546894 0.010181932 0.02146495 -3549.1019 0 202700 -3549.1019 -3549.1019 -2.6279794e-06 -2.2487212e-06 -3.1336519e-06 -2.5015652e-06 -3549.1019 0 202800 -3549.1019 -3549.1019 -8.4953598e-07 -7.1469774e-07 -1.1313964e-06 -7.0251376e-07 -3549.1019 0 202900 -3549.1019 -3549.1019 -7.4494055e-08 7.0512168e-08 -1.1882212e-07 -1.7517222e-07 -3549.1019 0 203000 -3549.1019 -3549.1019 -1.493384e-08 -3.5386198e-08 1.5570685e-09 -1.097239e-08 -3549.1019 0 203056 -3549.1019 -3549.1019 -7.5835349e-08 -4.1439243e-08 -9.911078e-08 -8.6956023e-08 -3549.1019 0 Loop time of 3.17634 on 1 procs for 1154 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 = -3549.09737038 -3549.10191765 -3549.10191765 Force two-norm initial, final = 5.13602 1.57366e-10 Force max component initial, final = 4.94252 1.05276e-10 Final line search alpha, max atom move = 1 1.05276e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.502 | 2.502 | 2.502 | 0.0 | 78.77 Neigh | 0.25768 | 0.25768 | 0.25768 | 0.0 | 8.11 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 3.32 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.04 Other | | 0.3098 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 190 Dangerous builds = 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 : 203056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203056 -3549.0761 -3549.0761 221.46424 114.40396 47.096629 502.89214 -3549.0761 0 203100 -3549.0762 -3549.0762 -21.194398 -17.328739 -70.303383 24.048928 -3549.0762 0 203200 -3549.0762 -3549.0762 -7.9990982 -6.3191063 -6.2457228 -11.432465 -3549.0762 0 203300 -3549.0762 -3549.0762 0.68389868 -0.45044094 -0.61072633 3.1128633 -3549.0762 0 203400 -3549.0762 -3549.0762 0.10048967 0.22180714 -0.018935538 0.09859739 -3549.0762 0 203500 -3549.0762 -3549.0762 0.0034454913 0.016559495 -0.0015929421 -0.0046300785 -3549.0762 0 203600 -3549.0762 -3549.0762 -0.00041206549 -0.0016669789 -0.00036430027 0.00079508271 -3549.0762 0 203700 -3549.0762 -3549.0762 -0.00022243909 -0.0002735485 -0.00015566661 -0.00023810217 -3549.0762 0 203728 -3549.0762 -3549.0762 -7.7980813e-05 -7.3733147e-05 -7.7532974e-05 -8.2676316e-05 -3549.0762 0 Loop time of 1.7949 on 1 procs for 672 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 = -3549.07610418 -3549.07615384 -3549.07615384 Force two-norm initial, final = 0.566562 1.94777e-07 Force max component initial, final = 0.534177 8.78199e-08 Final line search alpha, max atom move = 1 8.78199e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 80.34 Neigh | 0.11611 | 0.11611 | 0.11611 | 0.0 | 6.47 Comm | 0.047823 | 0.047823 | 0.047823 | 0.0 | 2.66 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.04 Other | | 0.188 | | | 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: 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 = 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 : 203728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203728 -3549.2932 -3549.2932 -1085.7262 297.75704 29.432122 -3584.3676 -3549.2932 0 203800 -3549.296 -3549.296 -25.032946 -107.98592 32.380296 0.50678853 -3549.296 0 203900 -3549.296 -3549.296 14.348958 24.460987 4.0395655 14.546322 -3549.296 0 204000 -3549.296 -3549.296 -5.5678014 -4.9435368 -4.7141099 -7.0457574 -3549.296 0 204100 -3549.296 -3549.296 0.1721186 -0.45095821 1.3414052 -0.37409119 -3549.296 0 204200 -3549.296 -3549.296 0.00032379423 -0.0021901338 0.0017395936 0.0014219229 -3549.296 0 204300 -3549.296 -3549.296 0.00037729468 0.000580293 0.0015451844 -0.0009935934 -3549.296 0 204400 -3549.296 -3549.296 3.4967468e-06 -1.0219272e-05 1.2265172e-05 8.4443411e-06 -3549.296 0 204500 -3549.296 -3549.296 1.141617e-07 -6.6209887e-06 1.5493614e-06 5.4141124e-06 -3549.296 0 204558 -3549.296 -3549.296 8.7004013e-08 7.7026118e-08 1.4442421e-07 3.9561712e-08 -3549.296 0 Loop time of 1.88397 on 1 procs for 830 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 = -3549.29319188 -3549.29603331 -3549.29603331 Force two-norm initial, final = 3.9617 1.85094e-10 Force max component initial, final = 3.80739 1.53402e-10 Final line search alpha, max atom move = 1 1.53402e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4722 | 1.4722 | 1.4722 | 0.0 | 78.15 Neigh | 0.16319 | 0.16319 | 0.16319 | 0.0 | 8.66 Comm | 0.055369 | 0.055369 | 0.055369 | 0.0 | 2.94 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.05 Other | | 0.1921 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 204558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204558 -3549.7505 -3549.7505 -2367.438 751.02239 -95.798696 -7757.5378 -3549.7505 0 204600 -3549.7627 -3549.7627 324.11231 551.98092 138.22828 282.12774 -3549.7627 0 204700 -3549.7635 -3549.7635 -76.893825 -80.006997 -70.615081 -80.059398 -3549.7635 0 204800 -3549.7635 -3549.7635 4.8359144 2.1864667 7.598908 4.7223684 -3549.7635 0 204900 -3549.7635 -3549.7635 -10.905075 -13.233084 -11.172008 -8.3101336 -3549.7635 0 205000 -3549.7635 -3549.7635 0.12219646 0.067916062 0.16952933 0.12914397 -3549.7635 0 205065 -3549.7635 -3549.7635 0.025253323 -0.42097501 0.14589084 0.35084413 -3549.7635 0 Loop time of 1.51131 on 1 procs for 507 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 = -3549.75046763 -3549.76349068 -3549.76349068 Force two-norm initial, final = 8.56782 0.000678256 Force max component initial, final = 8.23972 0.000447077 Final line search alpha, max atom move = 1 0.000447077 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 68.44 Neigh | 0.31621 | 0.31621 | 0.31621 | 0.0 | 20.92 Comm | 0.041226 | 0.041226 | 0.041226 | 0.0 | 2.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.04 Other | | 0.1189 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 205065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205065 -3550.455 -3550.455 -3666.1179 906.2773 -146.9469 -11757.684 -3550.455 0 205100 -3550.4835 -3550.4835 -233.02048 -220.38043 -227.01575 -251.66525 -3550.4835 0 205200 -3550.4856 -3550.4856 131.16493 2.0872781 146.72115 244.68637 -3550.4856 0 205300 -3550.4856 -3550.4856 -10.60277 -11.879246 -11.652621 -8.2764436 -3550.4856 0 205400 -3550.4856 -3550.4856 18.949638 59.740495 -20.971442 18.079862 -3550.4856 0 205500 -3550.4856 -3550.4856 -1.1623166 -6.9730091 2.1237324 1.3623268 -3550.4856 0 205600 -3550.4856 -3550.4856 -0.2230973 -0.42068658 0.27458513 -0.52319044 -3550.4856 0 205700 -3550.4856 -3550.4856 0.00059801723 8.4754423e-05 0.0012766781 0.00043261916 -3550.4856 0 205800 -3550.4856 -3550.4856 -2.0954704e-05 -2.2215981e-05 -2.189159e-05 -1.875654e-05 -3550.4856 0 205900 -3550.4856 -3550.4856 -7.8767988e-07 -1.8332113e-06 -2.2031236e-06 1.6732953e-06 -3550.4856 0 205961 -3550.4856 -3550.4856 1.5510692e-08 -8.4094728e-09 6.9868996e-09 4.7954649e-08 -3550.4856 0 Loop time of 2.71391 on 1 procs for 896 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 = -3550.45503101 -3550.48561327 -3550.48561327 Force two-norm initial, final = 12.9665 6.11164e-11 Force max component initial, final = 12.4869 5.09282e-11 Final line search alpha, max atom move = 1 5.09282e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0335 | 2.0335 | 2.0335 | 0.0 | 74.93 Neigh | 0.34634 | 0.34634 | 0.34634 | 0.0 | 12.76 Comm | 0.074221 | 0.074221 | 0.074221 | 0.0 | 2.73 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.04 Other | | 0.2586 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 260 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 : 205961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205961 -3551.4191 -3551.4191 -4750.418 1371.7327 -93.771882 -15529.215 -3551.4191 0 206000 -3551.4701 -3551.4701 -116.0754 -177.6706 -357.79791 187.24231 -3551.4701 0 206100 -3551.4741 -3551.4741 -270.57498 -116.37101 -2.4272411 -692.92669 -3551.4741 0 206200 -3551.4742 -3551.4742 25.195637 10.98234 39.291846 25.312724 -3551.4742 0 206300 -3551.4742 -3551.4742 9.2766447 -18.590215 38.037877 8.3822725 -3551.4742 0 206400 -3551.4742 -3551.4742 4.7740263 5.2301904 9.0400202 0.051868476 -3551.4742 0 206500 -3551.4742 -3551.4742 -0.61892028 1.6877094 -1.5578966 -1.9865736 -3551.4742 0 206600 -3551.4742 -3551.4742 -0.0067892692 -0.0032701768 -0.00753215 -0.0095654807 -3551.4742 0 206700 -3551.4742 -3551.4742 -8.3719012e-06 1.4805285e-05 -2.5630038e-05 -1.429095e-05 -3551.4742 0 206800 -3551.4742 -3551.4742 -1.2927051e-06 -6.4390246e-07 -2.67989e-06 -5.5432288e-07 -3551.4742 0 206830 -3551.4742 -3551.4742 -4.3230672e-07 -6.477804e-07 -5.7803802e-07 -7.110175e-08 -3551.4742 0 Loop time of 2.71439 on 1 procs for 869 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 = -3551.41914221 -3551.47418167 -3551.47418167 Force two-norm initial, final = 17.1518 9.27415e-10 Force max component initial, final = 16.4889 6.87607e-10 Final line search alpha, max atom move = 1 6.87607e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.857 | 1.857 | 1.857 | 0.0 | 68.41 Neigh | 0.54597 | 0.54597 | 0.54597 | 0.0 | 20.11 Comm | 0.076968 | 0.076968 | 0.076968 | 0.0 | 2.84 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.04 Other | | 0.2332 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206830 -3552.6547 -3552.6547 -6109.786 1385.9031 -228.51139 -19486.75 -3552.6547 0 206900 -3552.7405 -3552.7405 -129.84782 195.27015 -312.91826 -271.89533 -3552.7405 0 207000 -3552.7426 -3552.7426 -274.94564 -250.43452 -165.34731 -409.0551 -3552.7426 0 207100 -3552.7426 -3552.7426 -23.705327 -18.295291 -20.243602 -32.577087 -3552.7426 0 207200 -3552.7426 -3552.7426 -0.60613203 -4.1420104 1.5885619 0.73505243 -3552.7426 0 207300 -3552.7426 -3552.7426 -0.037422061 -0.066610913 -0.028757639 -0.016897632 -3552.7426 0 207400 -3552.7426 -3552.7426 0.20734392 0.024707654 0.069610948 0.52771315 -3552.7426 0 207500 -3552.7426 -3552.7426 0.2406993 0.098732158 0.30688607 0.31647966 -3552.7426 0 207600 -3552.7426 -3552.7426 0.34116041 0.42408327 0.47822252 0.12117545 -3552.7426 0 207603 -3552.7426 -3552.7426 -0.1975377 -0.39289309 -0.14593333 -0.053786662 -3552.7426 0 Loop time of 1.67 on 1 procs for 773 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 = -3552.6547083 -3552.74261998 -3552.74261998 Force two-norm initial, final = 21.4924 0.00045036 Force max component initial, final = 20.6853 0.000416902 Final line search alpha, max atom move = 1 0.000416902 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 68.24 Neigh | 0.31962 | 0.31962 | 0.31962 | 0.0 | 19.14 Comm | 0.079396 | 0.079396 | 0.079396 | 0.0 | 4.75 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1302 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 261 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 : 207603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207603 -3554.1757 -3554.1757 -7389.1853 1399.7899 -220.77171 -23346.574 -3554.1757 0 207700 -3554.3033 -3554.3033 -139.38855 -1237.8073 53.989206 765.65242 -3554.3033 0 207800 -3554.3042 -3554.3042 60.065508 -21.068911 98.188861 103.07657 -3554.3042 0 207900 -3554.3042 -3554.3042 -2.6160254 0.40432728 -2.7593421 -5.4930615 -3554.3042 0 208000 -3554.3042 -3554.3042 -0.050401229 -0.43348666 -1.0212194 1.3035024 -3554.3042 0 208100 -3554.3042 -3554.3042 -1.2811008 -2.0370751 -1.1215793 -0.68464808 -3554.3042 0 208200 -3554.3042 -3554.3042 -0.037485248 -0.013394093 -0.024126944 -0.074934707 -3554.3042 0 208300 -3554.3042 -3554.3042 -0.003002594 -0.0051664779 -0.0036933519 -0.00014795227 -3554.3042 0 208400 -3554.3042 -3554.3042 6.5133226e-06 8.3979661e-06 3.6944026e-06 7.4475991e-06 -3554.3042 0 208500 -3554.3042 -3554.3042 -3.5067793e-07 -3.3269229e-07 -6.2313498e-07 -9.6206517e-08 -3554.3042 0 208502 -3554.3042 -3554.3042 -5.1008349e-08 -5.8996899e-08 5.4140607e-08 -1.4816876e-07 -3554.3042 0 Loop time of 2.56069 on 1 procs for 899 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 = -3554.17574464 -3554.30421899 -3554.30421899 Force two-norm initial, final = 25.7317 3.31543e-10 Force max component initial, final = 24.7741 1.57228e-10 Final line search alpha, max atom move = 1 1.57228e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9371 | 1.9371 | 1.9371 | 0.0 | 75.65 Neigh | 0.31878 | 0.31878 | 0.31878 | 0.0 | 12.45 Comm | 0.088655 | 0.088655 | 0.088655 | 0.0 | 3.46 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.01721 | 0.01721 | 0.01721 | 0.0 | 0.67 Other | | 0.1987 | | | 7.76 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: 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 = 220 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 : 208502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208502 -3555.9958 -3555.9958 -8633.0462 1287.2947 -196.7125 -26989.721 -3555.9958 0 208600 -3556.1691 -3556.1691 109.76209 263.25515 -44.253984 110.28511 -3556.1691 0 208700 -3556.1714 -3556.1714 -9.1859821 -12.47182 -12.369098 -2.717028 -3556.1714 0 208800 -3556.1714 -3556.1714 53.503137 26.651767 57.531139 76.326505 -3556.1714 0 208900 -3556.1714 -3556.1714 -2.0264123 1.5946137 -8.2794443 0.60559363 -3556.1714 0 208948 -3556.1714 -3556.1714 -0.094227143 -0.74175731 0.60162181 -0.14254593 -3556.1714 0 Loop time of 1.17974 on 1 procs for 446 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 = -3555.99582268 -3556.17141688 -3556.17141688 Force two-norm initial, final = 29.7375 0.00102784 Force max component initial, final = 28.6281 0.000786365 Final line search alpha, max atom move = 1 0.000786365 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68852 | 0.68852 | 0.68852 | 0.0 | 58.36 Neigh | 0.3533 | 0.3533 | 0.3533 | 0.0 | 29.95 Comm | 0.045978 | 0.045978 | 0.045978 | 0.0 | 3.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.09133 | | | 7.74 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: 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 = 309 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208948 -3558.1206 -3558.1206 -9803.733 1001.9101 -63.808197 -30349.301 -3558.1206 0 209000 -3558.3381 -3558.3381 520.81393 -2322.2746 1266.5499 2618.1666 -3558.3381 0 209100 -3558.3483 -3558.3483 22.490623 103.87012 -54.460457 18.062208 -3558.3483 0 209200 -3558.3488 -3558.3488 22.10316 69.400419 -11.538819 8.4478788 -3558.3488 0 209300 -3558.3488 -3558.3488 0.83085972 -0.20681844 1.6675853 1.0318123 -3558.3488 0 209400 -3558.3488 -3558.3488 -0.76046376 -0.91461799 -0.70687591 -0.65989738 -3558.3488 0 209500 -3558.3488 -3558.3488 0.0041529224 -0.041145345 0.18820852 -0.1346044 -3558.3488 0 209600 -3558.3488 -3558.3488 -0.32613409 -0.37479229 -0.24990902 -0.35370096 -3558.3488 0 209700 -3558.3488 -3558.3488 0.0036718012 -0.11389286 0.2995455 -0.17463724 -3558.3488 0 209800 -3558.3488 -3558.3488 0.0043472129 0.0033882209 0.0048372007 0.0048162171 -3558.3488 0 209900 -3558.3488 -3558.3488 7.3736498e-07 6.3121755e-06 -6.1160901e-06 2.0160096e-06 -3558.3488 0 210000 -3558.3488 -3558.3488 2.2273725e-07 -3.4760438e-07 -3.6920013e-07 1.3850163e-06 -3558.3488 0 210021 -3558.3488 -3558.3488 -2.126411e-08 -5.4657297e-08 -7.2521585e-08 6.3386553e-08 -3558.3488 0 Loop time of 2.95836 on 1 procs for 1073 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 = -3558.12058243 -3558.34884059 -3558.34884059 Force two-norm initial, final = 33.433 2.50153e-10 Force max component initial, final = 32.1763 7.68507e-11 Final line search alpha, max atom move = 1 7.68507e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0929 | 2.0929 | 2.0929 | 0.0 | 70.75 Neigh | 0.47633 | 0.47633 | 0.47633 | 0.0 | 16.10 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 4.08 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.04 Other | | 0.2671 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 298 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210021 -3560.5442 -3560.5442 -10921.571 419.94513 53.338342 -33237.997 -3560.5442 0 210100 -3560.815 -3560.815 2421.4214 2072.9147 1552.1058 3639.2436 -3560.815 0 210200 -3560.8232 -3560.8232 -255.0241 -288.47486 -631.7597 155.16225 -3560.8232 0 210300 -3560.8234 -3560.8234 60.837551 258.76782 -18.130389 -58.124782 -3560.8234 0 210400 -3560.8234 -3560.8234 3.9193515 3.5270222 2.5594869 5.6715455 -3560.8234 0 210500 -3560.8234 -3560.8234 7.2330085 -0.6883693 3.6366462 18.750749 -3560.8234 0 210600 -3560.8234 -3560.8234 0.62543394 0.58664762 0.58727242 0.70238177 -3560.8234 0 210700 -3560.8234 -3560.8234 -0.0083841983 0.11999232 0.042237642 -0.18738256 -3560.8234 0 210800 -3560.8234 -3560.8234 0.15164942 0.12352564 0.17542367 0.15599895 -3560.8234 0 210900 -3560.8234 -3560.8234 -7.9734932e-05 -0.00021879741 -1.687246e-05 -3.5349311e-06 -3560.8234 0 211000 -3560.8234 -3560.8234 -4.5548832e-06 2.9649192e-05 3.3729459e-08 -4.3347571e-05 -3560.8234 0 211100 -3560.8234 -3560.8234 4.0529714e-07 -5.1843009e-06 3.6445089e-06 2.7556834e-06 -3560.8234 0 211173 -3560.8234 -3560.8234 2.0112841e-08 4.2164428e-08 6.0928805e-09 1.2081213e-08 -3560.8234 0 Loop time of 3.33145 on 1 procs for 1152 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 = -3560.54415235 -3560.82342418 -3560.82342418 Force two-norm initial, final = 36.6163 7.95013e-11 Force max component initial, final = 35.2201 4.46487e-11 Final line search alpha, max atom move = 1 4.46487e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3381 | 2.3381 | 2.3381 | 0.0 | 70.18 Neigh | 0.56091 | 0.56091 | 0.56091 | 0.0 | 16.84 Comm | 0.14711 | 0.14711 | 0.14711 | 0.0 | 4.42 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.04 Other | | 0.2838 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 360 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211173 -3563.2179 -3563.2179 -11837.311 -459.31754 269.79808 -35322.413 -3563.2179 0 211200 -3563.5092 -3563.5092 -30.068087 -1046.3636 549.82339 406.33597 -3563.5092 0 211300 -3563.5404 -3563.5404 366.1371 448.81274 258.03702 391.56153 -3563.5404 0 211400 -3563.5405 -3563.5405 44.754781 -25.913022 89.627478 70.549886 -3563.5405 0 211500 -3563.5406 -3563.5406 -6.6321333 -5.1999403 -12.751938 -1.9445218 -3563.5406 0 211600 -3563.5406 -3563.5406 2.8728431 2.0281346 -2.9418542 9.5322488 -3563.5406 0 211700 -3563.5406 -3563.5406 -4.8331062 24.076925 -27.410592 -11.165652 -3563.5406 0 211800 -3563.5406 -3563.5406 0.0073340222 0.11531033 -0.012415087 -0.080893176 -3563.5406 0 211900 -3563.5406 -3563.5406 -0.006549402 -0.020282123 -0.026771166 0.027405083 -3563.5406 0 212000 -3563.5406 -3563.5406 7.5737153e-07 7.2982939e-07 1.2807784e-07 1.4142074e-06 -3563.5406 0 212100 -3563.5406 -3563.5406 8.7076265e-08 5.8082113e-08 -4.0345365e-08 2.4349205e-07 -3563.5406 0 212109 -3563.5406 -3563.5406 -9.4461386e-09 -1.3109508e-07 -7.98655e-08 1.8262216e-07 -3563.5406 0 Loop time of 3.03844 on 1 procs for 936 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 = -3563.21787502 -3563.54060096 -3563.54060096 Force two-norm initial, final = 38.928 4.1642e-10 Force max component initial, final = 37.4072 1.93411e-10 Final line search alpha, max atom move = 1 1.93411e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1115 | 2.1115 | 2.1115 | 0.0 | 69.49 Neigh | 0.5417 | 0.5417 | 0.5417 | 0.0 | 17.83 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 3.97 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.03 Other | | 0.2635 | | | 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: 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 = 298 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 : 212109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212109 -3566.047 -3566.047 -12113.677 -1706.1342 999.75209 -35634.648 -3566.047 0 212200 -3566.3765 -3566.3765 -311.77445 -687.92821 -36.51632 -210.87883 -3566.3765 0 212300 -3566.3838 -3566.3838 79.08615 662.38243 -164.16264 -260.96134 -3566.3838 0 212400 -3566.384 -3566.384 -23.172883 -34.978171 -38.493372 3.9528937 -3566.384 0 212500 -3566.384 -3566.384 0.24764827 -0.93833019 -0.27495631 1.9562313 -3566.384 0 212600 -3566.384 -3566.384 -1.0233337 -2.2042272 -1.6125123 0.74673848 -3566.384 0 212700 -3566.384 -3566.384 -0.40308564 0.72206604 -0.26720341 -1.6641195 -3566.384 0 212800 -3566.384 -3566.384 0.016796481 0.014948276 -0.0046096851 0.040050853 -3566.384 0 212900 -3566.384 -3566.384 -0.00011331094 -0.00074412896 0.00010069018 0.00030350595 -3566.384 0 213000 -3566.384 -3566.384 8.8447965e-06 1.2084435e-05 7.8989905e-06 6.5509638e-06 -3566.384 0 213100 -3566.384 -3566.384 -6.2636505e-08 -7.8535417e-08 -1.0437378e-07 -5.0003163e-09 -3566.384 0 Loop time of 2.71535 on 1 procs for 991 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 = -3566.04700994 -3566.38403488 -3566.38403488 Force two-norm initial, final = 39.3664 1.46567e-10 Force max component initial, final = 37.7147 1.10404e-10 Final line search alpha, max atom move = 1 1.10404e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7599 | 1.7599 | 1.7599 | 0.0 | 64.81 Neigh | 0.6438 | 0.6438 | 0.6438 | 0.0 | 23.71 Comm | 0.12668 | 0.12668 | 0.12668 | 0.0 | 4.67 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.04 Other | | 0.1836 | | | 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: 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 = 313 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 : 213100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213100 -3568.8373 -3568.8373 -11794.58 -3229.5363 1789.8213 -33944.024 -3568.8373 0 213200 -3569.1436 -3569.1436 -1708.2889 -2058.884 -1106.149 -1959.8337 -3569.1436 0 213300 -3569.1455 -3569.1455 -70.127584 19.870235 -362.11439 131.86141 -3569.1455 0 213400 -3569.1457 -3569.1457 -9.915819 135.61496 -221.18565 55.823234 -3569.1457 0 213500 -3569.1457 -3569.1457 0.2749058 4.9049742 -7.0239133 2.9436564 -3569.1457 0 213600 -3569.1457 -3569.1457 2.0718366 -5.221182 11.080876 0.3558156 -3569.1457 0 213700 -3569.1457 -3569.1457 0.17879282 0.31689381 -0.030920944 0.25040558 -3569.1457 0 213800 -3569.1457 -3569.1457 0.07650625 0.52413488 -0.85216266 0.55754653 -3569.1457 0 213900 -3569.1457 -3569.1457 -0.00060891176 -0.019101093 -0.028237642 0.045511999 -3569.1457 0 214000 -3569.1457 -3569.1457 -8.3093403e-06 3.4773365e-05 -1.5510665e-06 -5.8150319e-05 -3569.1457 0 214100 -3569.1457 -3569.1457 9.5434167e-07 2.6936108e-06 -6.3348191e-07 8.0289609e-07 -3569.1457 0 214168 -3569.1457 -3569.1457 1.3917467e-08 -1.2988823e-08 1.1118341e-08 4.3622882e-08 -3569.1457 0 Loop time of 3.10994 on 1 procs for 1068 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 = -3568.8372784 -3569.14571994 -3569.14571994 Force two-norm initial, final = 37.6668 6.49903e-11 Force max component initial, final = 35.9038 4.61462e-11 Final line search alpha, max atom move = 1 4.61462e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2707 | 2.2707 | 2.2707 | 0.0 | 73.01 Neigh | 0.49525 | 0.49525 | 0.49525 | 0.0 | 15.92 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 3.22 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.04 Other | | 0.2425 | | | 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: 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 = 357 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214168 -3571.3002 -3571.3002 -10232.308 -4949.7867 3090.0585 -28837.195 -3571.3002 0 214200 -3571.5071 -3571.5071 1157.4807 2122.17 836.96692 513.30532 -3571.5071 0 214300 -3571.5227 -3571.5227 77.592849 276.2708 593.58013 -637.07239 -3571.5227 0 214400 -3571.5238 -3571.5238 42.406829 30.911343 162.02604 -65.716897 -3571.5238 0 214500 -3571.5238 -3571.5238 7.7422575 15.025404 3.6968415 4.5045272 -3571.5238 0 214600 -3571.5238 -3571.5238 -0.60295157 -0.93100793 -0.40332757 -0.4745192 -3571.5238 0 214700 -3571.5238 -3571.5238 -0.039976731 0.12327316 -0.18556274 -0.057640605 -3571.5238 0 214800 -3571.5238 -3571.5238 -0.075444077 -0.0011957061 -0.13263742 -0.092499107 -3571.5238 0 214820 -3571.5238 -3571.5238 -0.0024802721 -0.015619677 0.00022825159 0.0079506096 -3571.5238 0 Loop time of 2.56662 on 1 procs for 652 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 = -3571.30021116 -3571.5238009 -3571.5238009 Force two-norm initial, final = 32.4503 4.84924e-05 Force max component initial, final = 30.4852 1.65043e-05 Final line search alpha, max atom move = 1 1.65043e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6893 | 1.6893 | 1.6893 | 0.0 | 65.82 Neigh | 0.52243 | 0.52243 | 0.52243 | 0.0 | 20.35 Comm | 0.09597 | 0.09597 | 0.09597 | 0.0 | 3.74 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.03 Other | | 0.258 | | | 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: 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 = 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 : 214820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214820 -3573.0706 -3573.0706 -7373.9081 -6647.7085 4778.1495 -20252.165 -3573.0706 0 214900 -3573.1774 -3573.1774 128.56721 622.29836 -253.32877 16.732042 -3573.1774 0 215000 -3573.1797 -3573.1797 -60.092802 -31.238163 -44.963917 -104.07633 -3573.1797 0 215100 -3573.1798 -3573.1798 -6.2012508 -7.9499802 -4.0345434 -6.6192288 -3573.1798 0 215200 -3573.1798 -3573.1798 -4.5291444 2.6843486 -14.393595 -1.8781863 -3573.1798 0 215300 -3573.1798 -3573.1798 -0.51207433 -0.98228726 -1.3586539 0.80471814 -3573.1798 0 215400 -3573.1798 -3573.1798 0.67800878 -0.88371325 1.4740572 1.4436824 -3573.1798 0 215500 -3573.1798 -3573.1798 -0.10953363 0.27901186 -0.48001611 -0.12759666 -3573.1798 0 215600 -3573.1798 -3573.1798 -0.27879744 -0.17563313 -0.35436121 -0.306398 -3573.1798 0 215700 -3573.1798 -3573.1798 0.012920252 0.014400624 0.015378166 0.0089819645 -3573.1798 0 215800 -3573.1798 -3573.1798 0.00093595543 0.0013355556 0.0004757769 0.00099653382 -3573.1798 0 215900 -3573.1798 -3573.1798 -7.8507699e-05 -0.00013015514 -4.5485576e-05 -5.988238e-05 -3573.1798 0 215951 -3573.1798 -3573.1798 5.1386623e-07 4.7197158e-07 6.0696268e-07 4.6266445e-07 -3573.1798 0 Loop time of 3.04896 on 1 procs for 1131 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 = -3573.07057331 -3573.17982314 -3573.17982314 Force two-norm initial, final = 23.9963 1.44215e-09 Force max component initial, final = 21.3999 6.41063e-10 Final line search alpha, max atom move = 1 6.41063e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1318 | 2.1318 | 2.1318 | 0.0 | 69.92 Neigh | 0.56095 | 0.56095 | 0.56095 | 0.0 | 18.40 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 3.89 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.04 Other | | 0.2361 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 265 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215951 -3573.8741 -3573.8741 -3372.4597 -7895.6936 6653.2988 -8874.9842 -3573.8741 0 216000 -3573.8946 -3573.8946 239.26995 243.43505 312.90731 161.46748 -3573.8946 0 216100 -3573.8954 -3573.8954 -7.7787965 -11.760069 4.9720219 -16.548343 -3573.8954 0 216200 -3573.8954 -3573.8954 -10.990111 -28.162684 1.7051208 -6.5127698 -3573.8954 0 216300 -3573.8954 -3573.8954 -2.8824575 -12.217999 -7.7503206 11.320948 -3573.8954 0 216400 -3573.8954 -3573.8954 -2.0365426 -3.0900742 -1.1033987 -1.9161551 -3573.8954 0 216500 -3573.8954 -3573.8954 -0.32990273 -0.9288204 0.38108785 -0.44197563 -3573.8954 0 216600 -3573.8954 -3573.8954 -0.15634401 0.22982595 -0.29497141 -0.40388658 -3573.8954 0 216700 -3573.8954 -3573.8954 0.3232667 0.51651812 0.35013594 0.10314606 -3573.8954 0 216800 -3573.8954 -3573.8954 0.087606868 0.11574128 -0.030020815 0.17710014 -3573.8954 0 216900 -3573.8954 -3573.8954 -0.018340711 -0.10612199 -0.083837823 0.13493768 -3573.8954 0 217000 -3573.8954 -3573.8954 -0.041043214 0.035935433 -0.049972456 -0.10909262 -3573.8954 0 217100 -3573.8954 -3573.8954 0.015398426 -0.071853619 0.12380895 -0.0057600575 -3573.8954 0 217200 -3573.8954 -3573.8954 0.0036222868 0.004792708 0.0048359925 0.0012381598 -3573.8954 0 217300 -3573.8954 -3573.8954 1.1209644e-05 1.1210394e-05 -1.8637584e-07 2.2604912e-05 -3573.8954 0 217400 -3573.8954 -3573.8954 3.819597e-06 3.867844e-06 6.1248671e-06 1.4660799e-06 -3573.8954 0 217500 -3573.8954 -3573.8954 4.9283561e-08 5.2294687e-08 -3.9585587e-09 9.9514554e-08 -3573.8954 0 217504 -3573.8954 -3573.8954 5.2213687e-08 9.5842302e-08 -1.8916664e-09 6.2690425e-08 -3573.8954 0 Loop time of 4.91084 on 1 procs for 1553 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 = -3573.87411693 -3573.89543055 -3573.89543055 Force two-norm initial, final = 14.6686 1.78924e-10 Force max component initial, final = 9.37502 1.01247e-10 Final line search alpha, max atom move = 1 1.01247e-10 Iterations, force evaluations = 1553 3106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7709 | 3.7709 | 3.7709 | 0.0 | 76.79 Neigh | 0.4292 | 0.4292 | 0.4292 | 0.0 | 8.74 Comm | 0.20216 | 0.20216 | 0.20216 | 0.0 | 4.12 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Modify | 0.03293 | 0.03293 | 0.03293 | 0.0 | 0.67 Other | | 0.4752 | | | 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: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 280 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 : 217504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217504 -3573.6832 -3573.6832 952.76081 -8052.3586 8007.922 2902.7191 -3573.6832 0 217600 -3573.6871 -3573.6871 17.299335 -20.07125 39.213113 32.756141 -3573.6871 0 217700 -3573.6872 -3573.6872 3.5138883 3.7439552 5.854145 0.94356464 -3573.6872 0 217800 -3573.6872 -3573.6872 2.3813632 4.2154879 4.662335 -1.7337334 -3573.6872 0 217900 -3573.6872 -3573.6872 -0.15265555 -0.25229759 -0.064607559 -0.14106151 -3573.6872 0 218000 -3573.6872 -3573.6872 0.021077181 0.055893145 0.2034163 -0.1960779 -3573.6872 0 218100 -3573.6872 -3573.6872 0.0015494795 0.0030416232 0.0090565963 -0.0074497809 -3573.6872 0 218200 -3573.6872 -3573.6872 -0.018507738 -0.01388056 -0.022458998 -0.019183655 -3573.6872 0 218300 -3573.6872 -3573.6872 -7.6984874e-07 -2.0664615e-06 -1.8410816e-06 1.5979969e-06 -3573.6872 0 218400 -3573.6872 -3573.6872 3.5359301e-07 5.5164754e-07 -2.2808942e-08 5.3194043e-07 -3573.6872 0 218406 -3573.6872 -3573.6872 9.6044486e-08 1.8916374e-07 -5.2527838e-08 1.5149756e-07 -3573.6872 0 Loop time of 2.37622 on 1 procs for 902 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 = -3573.68315775 -3573.68715403 -3573.68715403 Force two-norm initial, final = 12.4165 2.92205e-10 Force max component initial, final = 8.50493 1.9985e-10 Final line search alpha, max atom move = 1 1.9985e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 76.87 Neigh | 0.25515 | 0.25515 | 0.25515 | 0.0 | 10.74 Comm | 0.077932 | 0.077932 | 0.077932 | 0.0 | 3.28 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.04 Other | | 0.2153 | | | 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: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218406 -3572.5713 -3572.5713 5378.1909 1135.2336 575.92868 14423.41 -3572.5713 0 218500 -3572.6188 -3572.6188 -1052.2228 -2.0279028 -2020.5783 -1134.0622 -3572.6188 0 218600 -3572.6192 -3572.6192 -18.971532 -36.366294 2.0104195 -22.55872 -3572.6192 0 218700 -3572.6192 -3572.6192 -1.9806455 -4.7351256 4.5166751 -5.723486 -3572.6192 0 218800 -3572.6192 -3572.6192 -1.5597671 -1.7698257 -1.7468837 -1.162592 -3572.6192 0 218900 -3572.6192 -3572.6192 -1.8686857 -3.7077046 -1.7744373 -0.12391517 -3572.6192 0 219000 -3572.6192 -3572.6192 0.069599086 -0.15625918 -0.13228294 0.49733938 -3572.6192 0 219100 -3572.6192 -3572.6192 -0.18166231 -0.099540612 -0.090836247 -0.35461006 -3572.6192 0 219200 -3572.6192 -3572.6192 -0.049201607 -0.019440987 -0.11105814 -0.017105694 -3572.6192 0 219300 -3572.6192 -3572.6192 -0.0009737793 0.001281141 -0.0011226925 -0.0030797864 -3572.6192 0 219398 -3572.6192 -3572.6192 -0.0010429639 -0.00053723966 -0.0018249761 -0.000766676 -3572.6192 0 Loop time of 2.36749 on 1 procs for 992 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 = -3572.57129705 -3572.61920624 -3572.61920624 Force two-norm initial, final = 15.9957 2.2288e-06 Force max component initial, final = 15.2346 1.92806e-06 Final line search alpha, max atom move = 1 1.92806e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7328 | 1.7328 | 1.7328 | 0.0 | 73.19 Neigh | 0.30013 | 0.30013 | 0.30013 | 0.0 | 12.68 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 4.27 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.05 Other | | 0.2321 | | | 9.80 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: 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 = 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 : 219398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219398 -3571.4846 -3571.4846 5147.2691 -6937.0546 7655.1358 14723.726 -3571.4846 0 219400 -3571.4893 -3571.4893 253.66058 2565.3377 489.28709 -2293.643 -3571.4893 0 219500 -3571.5363 -3571.5363 -146.55587 449.65658 23.073166 -912.39735 -3571.5363 0 219600 -3571.5367 -3571.5367 -11.29222 -17.24084 -6.4799349 -10.155883 -3571.5367 0 219700 -3571.5367 -3571.5367 -4.0247399 -6.422847 -3.7897218 -1.8616508 -3571.5367 0 219800 -3571.5367 -3571.5367 2.8712115 6.9078941 4.7524345 -3.0466943 -3571.5367 0 219900 -3571.5367 -3571.5367 2.7455973 4.5807652 3.1073275 0.54869917 -3571.5367 0 220000 -3571.5367 -3571.5367 -0.1578832 -0.049830082 0.0098009003 -0.43362041 -3571.5367 0 220100 -3571.5367 -3571.5367 0.029089849 0.019451013 0.025481442 0.042337091 -3571.5367 0 220200 -3571.5367 -3571.5367 0.0027573643 0.0012811901 0.0029699124 0.0040209905 -3571.5367 0 220300 -3571.5367 -3571.5367 0.0035284333 -0.00023684459 0.0094420879 0.0013800567 -3571.5367 0 220400 -3571.5367 -3571.5367 5.0229583e-06 5.0283195e-05 -2.4520627e-05 -1.0693694e-05 -3571.5367 0 220500 -3571.5367 -3571.5367 -4.3840914e-05 -2.8113349e-05 -6.8909902e-05 -3.449949e-05 -3571.5367 0 220600 -3571.5367 -3571.5367 2.7480078e-07 2.8873857e-07 1.0891145e-08 5.2477261e-07 -3571.5367 0 220606 -3571.5367 -3571.5367 3.4858072e-08 7.0363296e-08 -6.0252871e-08 9.4463792e-08 -3571.5367 0 Loop time of 3.27718 on 1 procs for 1208 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 = -3571.4846294 -3571.53674623 -3571.53674623 Force two-norm initial, final = 19.611 1.5738e-10 Force max component initial, final = 15.5549 9.97901e-11 Final line search alpha, max atom move = 1 9.97901e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4126 | 2.4126 | 2.4126 | 0.0 | 73.62 Neigh | 0.30005 | 0.30005 | 0.30005 | 0.0 | 9.16 Comm | 0.14615 | 0.14615 | 0.14615 | 0.0 | 4.46 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.04 Other | | 0.4166 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 220606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220606 -3570.0838 -3570.0838 6918.0975 -5951.6916 7385.2596 19320.725 -3570.0838 0 220700 -3570.1665 -3570.1665 -917.55234 -128.87602 -1244.9225 -1378.8585 -3570.1665 0 220800 -3570.1673 -3570.1673 47.23291 40.764199 216.11855 -115.18402 -3570.1673 0 220900 -3570.1673 -3570.1673 17.871833 12.432583 13.321617 27.861298 -3570.1673 0 221000 -3570.1673 -3570.1673 -17.422747 -12.582321 -23.646429 -16.039492 -3570.1673 0 221100 -3570.1673 -3570.1673 -5.1599395 -2.3661688 -5.8551009 -7.2585488 -3570.1673 0 221200 -3570.1673 -3570.1673 0.19999649 -1.0507579 1.1499555 0.50079188 -3570.1673 0 221277 -3570.1673 -3570.1673 0.063991075 0.10589637 -0.17169013 0.25776698 -3570.1673 0 Loop time of 1.5957 on 1 procs for 671 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 = -3570.08383415 -3570.16729044 -3570.16729044 Force two-norm initial, final = 23.5751 0.000364072 Force max component initial, final = 20.4154 0.000272355 Final line search alpha, max atom move = 1 0.000272355 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 64.35 Neigh | 0.37424 | 0.37424 | 0.37424 | 0.0 | 23.45 Comm | 0.069586 | 0.069586 | 0.069586 | 0.0 | 4.36 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.04 Other | | 0.1242 | | | 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: 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 = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221277 -3568.6725 -3568.6725 7085.13 -5126.1074 6553.9336 19827.564 -3568.6725 0 221300 -3568.7524 -3568.7524 -1141.384 -2117.1631 -1676.1815 369.19266 -3568.7524 0 221400 -3568.7601 -3568.7601 41.934946 -1.827514 22.622361 105.00999 -3568.7601 0 221500 -3568.7603 -3568.7603 -2.1193975 -3.4885025 -3.2269879 0.35729803 -3568.7603 0 221600 -3568.7603 -3568.7603 3.2435259 -1.0008711 6.9753051 3.7561437 -3568.7603 0 221700 -3568.7603 -3568.7603 7.2825172 -2.1141435 23.082471 0.87922436 -3568.7603 0 221800 -3568.7603 -3568.7603 0.61875378 0.37107911 0.94087341 0.54430882 -3568.7603 0 221900 -3568.7603 -3568.7603 -0.071383534 -0.054438959 -0.01470194 -0.1450097 -3568.7603 0 222000 -3568.7603 -3568.7603 0.021019462 0.022533698 0.017500696 0.023023992 -3568.7603 0 222100 -3568.7603 -3568.7603 0.00017695468 0.00024495319 0.00053851306 -0.0002526022 -3568.7603 0 222200 -3568.7603 -3568.7603 -5.690928e-06 -3.6383247e-06 -2.6933652e-06 -1.0741094e-05 -3568.7603 0 222270 -3568.7603 -3568.7603 -4.8342082e-08 -1.2495529e-07 -5.2488865e-08 3.2417908e-08 -3568.7603 0 Loop time of 2.80301 on 1 procs for 993 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 = -3568.67247769 -3568.76033757 -3568.76033757 Force two-norm initial, final = 23.611 3.06056e-10 Force max component initial, final = 20.9565 1.32125e-10 Final line search alpha, max atom move = 1 1.32125e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9433 | 1.9433 | 1.9433 | 0.0 | 69.33 Neigh | 0.45122 | 0.45122 | 0.45122 | 0.0 | 16.10 Comm | 0.088019 | 0.088019 | 0.088019 | 0.0 | 3.14 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.04 Other | | 0.3191 | | | 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: 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 = 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 : 222270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222270 -3567.406 -3567.406 6464.0089 -4201.3685 5423.6379 18169.757 -3567.406 0 222300 -3567.4735 -3567.4735 -973.75212 -1808.4985 2.3290031 -1115.0869 -3567.4735 0 222400 -3567.4786 -3567.4786 -57.242753 -365.94291 -51.932818 246.14747 -3567.4786 0 222500 -3567.4787 -3567.4787 -4.7004564 -8.4704686 -5.5482818 -0.082618671 -3567.4787 0 222600 -3567.4787 -3567.4787 5.3555863 10.248482 -2.9955167 8.8137937 -3567.4787 0 222700 -3567.4787 -3567.4787 6.7969951 6.8320589 4.950158 8.6087682 -3567.4787 0 222800 -3567.4787 -3567.4787 0.029000803 -0.35312136 0.11233517 0.32778859 -3567.4787 0 222900 -3567.4787 -3567.4787 -0.26375885 -0.1460942 0.13102995 -0.77621231 -3567.4787 0 223000 -3567.4787 -3567.4787 -0.08075227 -0.090071943 -0.067961881 -0.084222987 -3567.4787 0 223100 -3567.4787 -3567.4787 -0.0089565884 -0.011371962 -0.0087207816 -0.0067770217 -3567.4787 0 223200 -3567.4787 -3567.4787 -1.6859025e-05 2.7119628e-06 -2.1442943e-05 -3.1846095e-05 -3567.4787 0 223300 -3567.4787 -3567.4787 -2.4130833e-07 -5.5110008e-08 -8.8024765e-08 -5.8079023e-07 -3567.4787 0 223332 -3567.4787 -3567.4787 4.0098858e-08 6.0234311e-07 -3.8857463e-07 -9.34719e-08 -3567.4787 0 Loop time of 2.91402 on 1 procs for 1062 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 = -3567.40600914 -3567.47869409 -3567.47869409 Force two-norm initial, final = 21.3422 7.71295e-10 Force max component initial, final = 19.2096 6.3704e-10 Final line search alpha, max atom move = 1 6.3704e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2283 | 2.2283 | 2.2283 | 0.0 | 76.47 Neigh | 0.29014 | 0.29014 | 0.29014 | 0.0 | 9.96 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 4.57 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.04 Other | | 0.2609 | | | 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: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 259 Dangerous builds = 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 : 223332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223332 -3566.3664 -3566.3664 5439.6661 -3154.0936 4279.1628 15193.929 -3566.3664 0 223400 -3566.4145 -3566.4145 -784.49734 -763.36407 -554.90584 -1035.2221 -3566.4145 0 223500 -3566.4166 -3566.4166 59.716746 46.521838 46.967876 85.660525 -3566.4166 0 223600 -3566.4167 -3566.4167 -1.2087634 -6.3159862 2.0830109 0.60668509 -3566.4167 0 223700 -3566.4167 -3566.4167 2.4619787 -19.77128 16.258655 10.898561 -3566.4167 0 223800 -3566.4167 -3566.4167 -0.077588584 -0.01022378 0.21296881 -0.43551078 -3566.4167 0 223900 -3566.4167 -3566.4167 0.077920025 0.10557364 0.07099422 0.057192212 -3566.4167 0 224000 -3566.4167 -3566.4167 0.022256885 0.020964283 -0.021672821 0.067479195 -3566.4167 0 224100 -3566.4167 -3566.4167 0.00090867235 -0.0018257372 -0.0035993947 0.008151149 -3566.4167 0 224200 -3566.4167 -3566.4167 0.0001386664 0.00049701213 -7.7209166e-05 -3.8037814e-06 -3566.4167 0 224300 -3566.4167 -3566.4167 0.00010467552 -7.1205085e-06 0.00019657198 0.00012457508 -3566.4167 0 224400 -3566.4167 -3566.4167 1.3606954e-06 -9.6924461e-07 -5.0283435e-07 5.5541652e-06 -3566.4167 0 224434 -3566.4167 -3566.4167 4.452928e-06 -4.237892e-06 6.0930162e-06 1.150366e-05 -3566.4167 0 Loop time of 2.45364 on 1 procs for 1102 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 = -3566.36635371 -3566.41667652 -3566.41667652 Force two-norm initial, final = 17.6864 1.45085e-08 Force max component initial, final = 16.0676 1.21648e-08 Final line search alpha, max atom move = 1 1.21648e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 74.08 Neigh | 0.27568 | 0.27568 | 0.27568 | 0.0 | 11.24 Comm | 0.084432 | 0.084432 | 0.084432 | 0.0 | 3.44 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.05 Other | | 0.2744 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 230 Dangerous builds = 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 : 224434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224434 -3565.6001 -3565.6001 4053.2068 -2179.4946 3076.004 11263.111 -3565.6001 0 224500 -3565.6274 -3565.6274 29.44038 196.4339 -352.97034 244.85758 -3565.6274 0 224600 -3565.628 -3565.628 5.0727385 -6.7479893 19.475508 2.4906966 -3565.628 0 224700 -3565.6281 -3565.6281 -4.0402616 -2.9172891 -0.77267655 -8.4308193 -3565.6281 0 224800 -3565.6281 -3565.6281 9.8914048 3.2338518 8.7672666 17.673096 -3565.6281 0 224900 -3565.6281 -3565.6281 1.3556037 3.1035748 -0.43027727 1.3935136 -3565.6281 0 225000 -3565.6281 -3565.6281 -0.14416177 -0.56004876 -0.96712601 1.0946895 -3565.6281 0 225100 -3565.6281 -3565.6281 -0.21267085 -0.66686834 0.52500498 -0.49614918 -3565.6281 0 225200 -3565.6281 -3565.6281 0.0031482488 0.013740225 0.00015572211 -0.0044512008 -3565.6281 0 225300 -3565.6281 -3565.6281 9.9310451e-06 -0.00014824315 8.1531811e-05 9.6504477e-05 -3565.6281 0 225400 -3565.6281 -3565.6281 4.8834671e-07 -6.9255743e-08 1.2172002e-07 1.4125759e-06 -3565.6281 0 225420 -3565.6281 -3565.6281 -3.9338183e-07 -4.3270691e-08 -6.4669757e-07 -4.9017722e-07 -3565.6281 0 Loop time of 2.91153 on 1 procs for 986 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 = -3565.60011133 -3565.62806229 -3565.62806229 Force two-norm initial, final = 13.0539 8.7203e-10 Force max component initial, final = 11.9134 6.84134e-10 Final line search alpha, max atom move = 1 6.84134e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1739 | 2.1739 | 2.1739 | 0.0 | 74.66 Neigh | 0.44413 | 0.44413 | 0.44413 | 0.0 | 15.25 Comm | 0.086537 | 0.086537 | 0.086537 | 0.0 | 2.97 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.04 Other | | 0.2056 | | | 7.06 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 208 Dangerous builds = 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 : 225420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225420 -3565.1255 -3565.1255 2355.0316 -1442.0677 1668.7467 6838.4157 -3565.1255 0 225500 -3565.136 -3565.136 -197.87225 -261.02357 -179.4325 -153.16069 -3565.136 0 225600 -3565.1363 -3565.1363 -1.0866568 -1.6955237 -2.5150337 0.95058704 -3565.1363 0 225700 -3565.1363 -3565.1363 -0.35623221 -3.178936 -4.9638823 7.0741217 -3565.1363 0 225800 -3565.1363 -3565.1363 2.6417111 0.73400674 5.7394824 1.4516443 -3565.1363 0 225900 -3565.1363 -3565.1363 -0.42267065 -0.76096856 -0.075089241 -0.43195416 -3565.1363 0 226000 -3565.1363 -3565.1363 -0.10373016 -0.22418176 0.0031542378 -0.090162966 -3565.1363 0 226100 -3565.1363 -3565.1363 -0.019562213 -0.010494854 -0.03071833 -0.017473456 -3565.1363 0 226200 -3565.1363 -3565.1363 9.1994947e-06 0.00019428278 0.00013674522 -0.00030342952 -3565.1363 0 226300 -3565.1363 -3565.1363 5.5548039e-07 3.4053761e-07 -1.5823007e-06 2.9082043e-06 -3565.1363 0 226390 -3565.1363 -3565.1363 1.8946463e-08 5.3093446e-09 6.5439619e-08 -1.3909573e-08 -3565.1363 0 Loop time of 3.52551 on 1 procs for 970 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 = -3565.125519 -3565.13628715 -3565.13628715 Force two-norm initial, final = 7.90985 9.06183e-11 Force max component initial, final = 7.23444 6.92357e-11 Final line search alpha, max atom move = 1 6.92357e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.624 | 2.624 | 2.624 | 0.0 | 74.43 Neigh | 0.39692 | 0.39692 | 0.39692 | 0.0 | 11.26 Comm | 0.17087 | 0.17087 | 0.17087 | 0.0 | 4.85 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.03 Other | | 0.3323 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 178 Dangerous builds = 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 : 226390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226390 -3564.952 -3564.952 837.18768 -516.13571 544.13035 2483.5684 -3564.952 0 226400 -3564.9532 -3564.9532 757.29175 1242.2458 552.85105 476.77841 -3564.9532 0 226500 -3564.9535 -3564.9535 74.097813 151.88464 0.81982927 69.588971 -3564.9535 0 226600 -3564.9535 -3564.9535 1.2975459 -3.034685 11.879783 -4.9524601 -3564.9535 0 226700 -3564.9535 -3564.9535 2.1774682 2.3785295 2.9058362 1.248039 -3564.9535 0 226800 -3564.9535 -3564.9535 -0.0083185744 0.098226225 0.21883987 -0.34202182 -3564.9535 0 226900 -3564.9535 -3564.9535 0.090319901 -0.052294976 0.22012787 0.10312681 -3564.9535 0 226929 -3564.9535 -3564.9535 0.0018377672 -0.0047366239 0.0084104997 0.0018394258 -3564.9535 0 Loop time of 1.59075 on 1 procs for 539 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 = -3564.95202024 -3564.95351714 -3564.95351714 Force two-norm initial, final = 2.86381 2.50256e-05 Force max component initial, final = 2.62767 8.8988e-06 Final line search alpha, max atom move = 1 8.8988e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 66.69 Neigh | 0.34109 | 0.34109 | 0.34109 | 0.0 | 21.44 Comm | 0.059734 | 0.059734 | 0.059734 | 0.0 | 3.76 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.1283 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 168 Dangerous builds = 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 : 226929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226929 -3565.08 -3565.08 -552.43855 291.89707 -261.38186 -1687.8308 -3565.08 0 227000 -3565.0806 -3565.0806 7.5053495 -13.864948 29.041481 7.339515 -3565.0806 0 227100 -3565.0806 -3565.0806 -5.5972124 -9.7442869 1.2484282 -8.2957785 -3565.0806 0 227200 -3565.0806 -3565.0806 1.3661452 1.0750254 2.2253684 0.79804168 -3565.0806 0 227300 -3565.0806 -3565.0806 0.033574336 -0.34710822 0.29769283 0.1501384 -3565.0806 0 227348 -3565.0806 -3565.0806 0.012003417 -0.12593321 0.11471794 0.047225524 -3565.0806 0 Loop time of 1.47341 on 1 procs for 419 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 = -3565.07996851 -3565.08062637 -3565.08062637 Force two-norm initial, final = 1.90852 0.000216961 Force max component initial, final = 1.78583 0.000133241 Final line search alpha, max atom move = 1 0.000133241 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 74.81 Neigh | 0.21295 | 0.21295 | 0.21295 | 0.0 | 14.45 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 3.66 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.03 Other | | 0.1036 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 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 : 227348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227348 -3565.5108 -3565.5108 -2115.439 1131.3604 -1544.0889 -5933.5886 -3565.5108 0 227400 -3565.5186 -3565.5186 -2.4596525 179.84001 35.642571 -222.86154 -3565.5186 0 227500 -3565.5189 -3565.5189 -17.868217 -4.309774 -19.109027 -30.18585 -3565.5189 0 227600 -3565.5189 -3565.5189 0.29145552 2.0586307 -0.72934494 -0.45491923 -3565.5189 0 227700 -3565.5189 -3565.5189 -0.16686038 -0.16335047 -0.20926086 -0.12796982 -3565.5189 0 227800 -3565.5189 -3565.5189 -0.28875417 1.6968769 -1.4573569 -1.1057825 -3565.5189 0 227899 -3565.5189 -3565.5189 0.093763532 -0.16330522 0.20572716 0.23886866 -3565.5189 0 Loop time of 1.96188 on 1 procs for 551 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.51075962 -3565.51891125 -3565.51891125 Force two-norm initial, final = 6.84922 0.000378558 Force max component initial, final = 6.27794 0.000252733 Final line search alpha, max atom move = 1 0.000252733 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 65.24 Neigh | 0.35003 | 0.35003 | 0.35003 | 0.0 | 17.84 Comm | 0.095015 | 0.095015 | 0.095015 | 0.0 | 4.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.2362 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 227899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227899 -3566.2355 -3566.2355 -3394.3464 2160.691 -2571.9387 -9771.7914 -3566.2355 0 227900 -3566.2367 -3566.2367 1662.9671 3093.5714 1443.8597 451.47032 -3566.2367 0 228000 -3566.2581 -3566.2581 -246.63468 425.11362 -415.66328 -749.35438 -3566.2581 0 228100 -3566.2583 -3566.2583 3.4116226 -0.57868564 5.381066 5.4324876 -3566.2583 0 228200 -3566.2583 -3566.2583 4.3015423 1.231115 7.242233 4.4312789 -3566.2583 0 228300 -3566.2583 -3566.2583 1.5174304 0.92945465 2.397702 1.2251345 -3566.2583 0 228331 -3566.2583 -3566.2583 -1.3637352 -1.3629796 -3.2259216 0.49769574 -3566.2583 0 Loop time of 1.19785 on 1 procs for 432 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 = -3566.23549193 -3566.25829877 -3566.25829877 Force two-norm initial, final = 11.3546 0.00388745 Force max component initial, final = 10.3379 0.00341238 Final line search alpha, max atom move = 1 0.00341238 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82349 | 0.82349 | 0.82349 | 0.0 | 68.75 Neigh | 0.24215 | 0.24215 | 0.24215 | 0.0 | 20.22 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 3.22 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.04 Other | | 0.09301 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228331 -3567.2324 -3567.2324 -4711.743 2762.7404 -3618.9004 -13279.069 -3567.2324 0 228400 -3567.2742 -3567.2742 -85.88469 -265.99075 -287.77003 296.1067 -3567.2742 0 228500 -3567.2753 -3567.2753 6.4577772 152.13912 -102.30384 -30.461951 -3567.2753 0 228600 -3567.2753 -3567.2753 9.8219763 33.772956 -3.0614599 -1.2455674 -3567.2753 0 228700 -3567.2753 -3567.2753 0.94661161 1.1191471 0.76605999 0.9546278 -3567.2753 0 228800 -3567.2753 -3567.2753 -0.77563334 -0.51252715 -0.45251515 -1.3618577 -3567.2753 0 228900 -3567.2753 -3567.2753 -0.10847602 -0.35240605 -0.18168772 0.2086657 -3567.2753 0 229000 -3567.2753 -3567.2753 -0.018815363 -0.039188414 -0.0063760272 -0.010881648 -3567.2753 0 229100 -3567.2753 -3567.2753 0.055512314 0.055895633 0.024571975 0.086069334 -3567.2753 0 229141 -3567.2753 -3567.2753 -0.0060694428 -0.0068067567 -0.0020741266 -0.0093274452 -3567.2753 0 Loop time of 2.08941 on 1 procs for 810 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 = -3567.23243862 -3567.27532239 -3567.27532239 Force two-norm initial, final = 15.4266 1.2496e-05 Force max component initial, final = 14.0463 9.86662e-06 Final line search alpha, max atom move = 1 9.86662e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4682 | 1.4682 | 1.4682 | 0.0 | 70.27 Neigh | 0.35091 | 0.35091 | 0.35091 | 0.0 | 16.79 Comm | 0.060653 | 0.060653 | 0.060653 | 0.0 | 2.90 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.05 Other | | 0.2085 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 222 Dangerous builds = 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 : 229141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229141 -3568.4617 -3568.4617 -5781.0126 3502.3116 -4683.2083 -16162.141 -3568.4617 0 229200 -3568.5242 -3568.5242 -287.22605 -494.10696 -121.02124 -246.54994 -3568.5242 0 229300 -3568.526 -3568.526 74.609168 3.2033244 -45.969418 266.5936 -3568.526 0 229400 -3568.526 -3568.526 -8.8239477 4.0146712 -22.572815 -7.9136989 -3568.526 0 229500 -3568.526 -3568.526 -5.1790146 0.89884783 0.39693678 -16.832828 -3568.526 0 229600 -3568.526 -3568.526 -0.40047735 3.2900587 -1.5826106 -2.9088802 -3568.526 0 229700 -3568.526 -3568.526 2.5750637 2.2995488 2.625962 2.7996803 -3568.526 0 229800 -3568.526 -3568.526 -0.0096370692 -0.0014056601 -0.019025928 -0.0084796194 -3568.526 0 229900 -3568.526 -3568.526 -4.1344948e-05 -2.4992206e-05 -2.1576672e-05 -7.7465967e-05 -3568.526 0 229980 -3568.526 -3568.526 -5.4802153e-07 -1.7721839e-06 -8.0665032e-07 9.3476963e-07 -3568.526 0 Loop time of 2.88798 on 1 procs for 839 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 = -3568.46168292 -3568.52599604 -3568.52599604 Force two-norm initial, final = 18.876 2.55722e-09 Force max component initial, final = 17.0924 1.87355e-09 Final line search alpha, max atom move = 1 1.87355e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 70.70 Neigh | 0.44061 | 0.44061 | 0.44061 | 0.0 | 15.26 Comm | 0.12769 | 0.12769 | 0.12769 | 0.0 | 4.42 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.03 Other | | 0.2767 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 252 Dangerous builds = 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 : 229980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229980 -3569.8469 -3569.8469 -6423.0026 4307.1121 -5616.7027 -17959.417 -3569.8469 0 230000 -3569.9157 -3569.9157 -1899.054 -4934.3412 97.428983 -860.2497 -3569.9157 0 230100 -3569.9267 -3569.9267 -141.06709 -455.1866 -89.947736 121.93307 -3569.9267 0 230200 -3569.9269 -3569.9269 48.715824 33.80635 103.91995 8.4211744 -3569.9269 0 230300 -3569.9269 -3569.9269 0.096984409 1.046885 -6.1115552 5.3556234 -3569.9269 0 230400 -3569.9269 -3569.9269 0.045393538 -0.82527071 0.82182926 0.13962206 -3569.9269 0 230500 -3569.9269 -3569.9269 0.7534986 0.7092647 0.7980427 0.75318839 -3569.9269 0 230600 -3569.9269 -3569.9269 -0.21992102 -0.14716727 0.0085561507 -0.52115194 -3569.9269 0 230609 -3569.9269 -3569.9269 0.55202487 0.75787355 0.56294293 0.33525813 -3569.9269 0 Loop time of 2.26162 on 1 procs for 629 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 = -3569.84687986 -3569.92689716 -3569.92689716 Force two-norm initial, final = 21.1784 0.00115591 Force max component initial, final = 18.9883 0.000800969 Final line search alpha, max atom move = 1 0.000800969 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 64.53 Neigh | 0.52149 | 0.52149 | 0.52149 | 0.0 | 23.06 Comm | 0.082877 | 0.082877 | 0.082877 | 0.0 | 3.66 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.03 Other | | 0.1968 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 262 Dangerous builds = 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 : 230609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230609 -3571.2492 -3571.2492 -6223.4367 5295.2113 -6432.4669 -17533.054 -3571.2492 0 230700 -3571.3281 -3571.3281 179.00835 540.76154 217.96641 -221.7029 -3571.3281 0 230800 -3571.329 -3571.329 0.16025114 21.693189 -21.989251 0.77681547 -3571.329 0 230900 -3571.329 -3571.329 -4.3539318 -2.6546132 -5.3652578 -5.0419243 -3571.329 0 231000 -3571.329 -3571.329 0.35242523 -1.6109654 3.1492811 -0.48103993 -3571.329 0 231100 -3571.329 -3571.329 0.22641537 0.99004745 0.24173347 -0.5525348 -3571.329 0 231200 -3571.329 -3571.329 0.0028344418 0.0033935207 0.0022721756 0.002837629 -3571.329 0 231300 -3571.329 -3571.329 1.5648911e-05 4.6375509e-05 5.1645869e-05 -5.1074644e-05 -3571.329 0 231400 -3571.329 -3571.329 -1.8459563e-07 4.6421995e-07 -7.9460614e-07 -2.2340068e-07 -3571.329 0 231482 -3571.329 -3571.329 4.2733931e-08 6.7781293e-08 7.5941819e-08 -1.552132e-08 -3571.329 0 Loop time of 1.97839 on 1 procs for 873 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 = -3571.24924169 -3571.32903606 -3571.32903606 Force two-norm initial, final = 21.2803 1.25868e-10 Force max component initial, final = 18.5324 8.02578e-11 Final line search alpha, max atom move = 1 8.02578e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 74.51 Neigh | 0.24714 | 0.24714 | 0.24714 | 0.0 | 12.49 Comm | 0.085626 | 0.085626 | 0.085626 | 0.0 | 4.33 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1703 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 232 Dangerous builds = 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 : 231482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231482 -3572.4435 -3572.4435 -5203.2356 6081.1419 -7013.7892 -14677.059 -3572.4435 0 231500 -3572.491 -3572.491 3229.5872 2264.4925 2471.8862 4952.3828 -3572.491 0 231600 -3572.5 -3572.5 34.07541 47.140215 37.490134 17.595881 -3572.5 0 231700 -3572.5001 -3572.5001 17.821976 62.151363 8.240042 -16.925476 -3572.5001 0 231800 -3572.5001 -3572.5001 1.0825625 -13.491213 15.314547 1.4243537 -3572.5001 0 231900 -3572.5001 -3572.5001 2.5349032 -5.7566258 1.0341971 12.327138 -3572.5001 0 232000 -3572.5001 -3572.5001 1.328814 -0.75643048 1.0200981 3.7227744 -3572.5001 0 232100 -3572.5001 -3572.5001 -0.11732655 -0.17214368 -0.05569359 -0.12414239 -3572.5001 0 232200 -3572.5001 -3572.5001 -0.021727109 -0.018027668 -0.023921114 -0.023232546 -3572.5001 0 232300 -3572.5001 -3572.5001 -0.0095360402 -0.003550973 -0.018457063 -0.0066000843 -3572.5001 0 232400 -3572.5001 -3572.5001 0.010348634 0.0097024768 0.022604951 -0.001261524 -3572.5001 0 232500 -3572.5001 -3572.5001 1.134267e-06 -0.0003642455 0.00010463028 0.00026301802 -3572.5001 0 232519 -3572.5001 -3572.5001 -6.6769646e-06 -0.00062338848 0.00018801157 0.00041534602 -3572.5001 0 Loop time of 2.60794 on 1 procs for 1037 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 = -3572.44348886 -3572.5000649 -3572.5000649 Force two-norm initial, final = 18.959 1.43313e-06 Force max component initial, final = 15.5095 6.58459e-07 Final line search alpha, max atom move = 1 6.58459e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 71.53 Neigh | 0.44787 | 0.44787 | 0.44787 | 0.0 | 17.17 Comm | 0.083041 | 0.083041 | 0.083041 | 0.0 | 3.18 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.04 Other | | 0.2102 | | | 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: 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 = 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 : 232519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232519 -3573.1161 -3573.1161 -2662.0292 6916.0789 -7017.9407 -7884.2258 -3573.1161 0 232600 -3573.134 -3573.134 -132.11204 261.92027 -69.484352 -588.77203 -3573.134 0 232700 -3573.1343 -3573.1343 0.071281508 3.7894947 4.9658925 -8.5415427 -3573.1343 0 232800 -3573.1343 -3573.1343 1.3456657 1.0898098 1.6009985 1.3461887 -3573.1343 0 232900 -3573.1343 -3573.1343 -0.56423672 -1.0400747 -1.0436928 0.39105735 -3573.1343 0 233000 -3573.1343 -3573.1343 -0.048844832 0.1483962 0.06660963 -0.36154033 -3573.1343 0 233052 -3573.1343 -3573.1343 0.0033276951 0.0038863729 -0.019934328 0.02603104 -3573.1343 0 Loop time of 1.13872 on 1 procs for 533 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 = -3573.11611704 -3573.13433337 -3573.13433337 Force two-norm initial, final = 13.5944 4.76207e-05 Force max component initial, final = 8.32957 2.75026e-05 Final line search alpha, max atom move = 1 2.75026e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81356 | 0.81356 | 0.81356 | 0.0 | 71.45 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 14.94 Comm | 0.057772 | 0.057772 | 0.057772 | 0.0 | 5.07 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.09664 | | | 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: 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 = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233052 -3572.9344 -3572.9344 1220.7444 7274.6986 -6484.5659 2872.1006 -3572.9344 0 233100 -3572.9372 -3572.9372 -13.438375 18.430926 -30.405686 -28.340364 -3572.9372 0 233200 -3572.9373 -3572.9373 1.4982886 1.3524674 1.6872954 1.455103 -3572.9373 0 233300 -3572.9373 -3572.9373 5.4697476 3.4401366 8.4364523 4.532654 -3572.9373 0 233400 -3572.9373 -3572.9373 -0.0082142977 -0.070764551 0.0019461465 0.044175511 -3572.9373 0 233500 -3572.9373 -3572.9373 -0.01430807 -0.017666081 -0.019748063 -0.0055100641 -3572.9373 0 233600 -3572.9373 -3572.9373 -0.002734295 0.074789464 -0.021810982 -0.061181367 -3572.9373 0 233700 -3572.9373 -3572.9373 0.00028656697 0.0067513083 0.0014615795 -0.007353187 -3572.9373 0 233800 -3572.9373 -3572.9373 -0.00073760873 -0.0019082654 0.00018714817 -0.00049170896 -3572.9373 0 233811 -3572.9373 -3572.9373 0.0076544385 0.0081420782 0.01072018 0.0041010576 -3572.9373 0 Loop time of 1.99566 on 1 procs for 759 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 = -3572.93444822 -3572.93730819 -3572.93730819 Force two-norm initial, final = 10.7606 1.48983e-05 Force max component initial, final = 7.68477 1.13272e-05 Final line search alpha, max atom move = 1 1.13272e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 76.28 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 11.16 Comm | 0.068009 | 0.068009 | 0.068009 | 0.0 | 3.41 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.04 Other | | 0.1817 | | | 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: 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 = 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 : 233811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233811 -3571.7197 -3571.7197 5699.8566 6959.3496 -5399.6078 15539.828 -3571.7197 0 233900 -3571.7755 -3571.7755 -550.72947 -942.12772 -722.38783 12.327131 -3571.7755 0 234000 -3571.7764 -3571.7764 -65.621027 4.8090609 -80.837511 -120.83463 -3571.7764 0 234100 -3571.7764 -3571.7764 -13.988212 13.332164 -34.36399 -20.932811 -3571.7764 0 234200 -3571.7764 -3571.7764 -0.4621565 -0.21987838 -0.36906054 -0.79753059 -3571.7764 0 234300 -3571.7764 -3571.7764 1.3177252 3.7018242 -0.75378608 1.0051376 -3571.7764 0 234400 -3571.7764 -3571.7764 0.14292399 -0.046727707 0.88225039 -0.40675073 -3571.7764 0 234500 -3571.7764 -3571.7764 -0.19698848 -0.47113294 0.51701326 -0.63684577 -3571.7764 0 234600 -3571.7764 -3571.7764 -0.12923436 0.05175219 -0.18918468 -0.25027058 -3571.7764 0 234670 -3571.7764 -3571.7764 0.1722711 0.23248188 0.16661226 0.11771915 -3571.7764 0 Loop time of 1.97623 on 1 procs for 859 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 = -3571.71973714 -3571.7763964 -3571.7763964 Force two-norm initial, final = 19.5447 0.000378871 Force max component initial, final = 16.4166 0.000245625 Final line search alpha, max atom move = 1 0.000245625 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 78.71 Neigh | 0.2171 | 0.2171 | 0.2171 | 0.0 | 10.99 Comm | 0.056893 | 0.056893 | 0.056893 | 0.0 | 2.88 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.04 Other | | 0.1456 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234670 -3569.5945 -3569.5945 10163.08 5884.6896 -3860.4722 28465.022 -3569.5945 0 234700 -3569.757 -3569.757 -376.80024 -283.91483 -260.3938 -586.09208 -3569.757 0 234800 -3569.7711 -3569.7711 586.54183 159.17298 896.59733 703.85517 -3569.7711 0 234900 -3569.7713 -3569.7713 -169.46551 -322.29015 -120.24813 -65.85826 -3569.7713 0 235000 -3569.7713 -3569.7713 2.835154 1.2744483 12.82564 -5.5946264 -3569.7713 0 235100 -3569.7713 -3569.7713 -20.067215 -21.536258 -0.75978527 -37.9056 -3569.7713 0 235200 -3569.7713 -3569.7713 0.28704815 0.27633183 0.99163637 -0.40682375 -3569.7713 0 235300 -3569.7713 -3569.7713 -0.00030048752 0.0057379882 -0.002171569 -0.0044678818 -3569.7713 0 235400 -3569.7713 -3569.7713 -0.00033560105 -0.00027425003 -0.00021844258 -0.00051411055 -3569.7713 0 235500 -3569.7713 -3569.7713 -1.6209331e-06 -2.1026263e-06 -2.7589704e-06 -1.2027378e-09 -3569.7713 0 235577 -3569.7713 -3569.7713 6.7375641e-08 -1.4575259e-07 1.3559465e-07 2.1228487e-07 -3569.7713 0 Loop time of 3.29547 on 1 procs for 907 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 = -3569.59454029 -3569.77134413 -3569.77134413 Force two-norm initial, final = 32.3375 3.45987e-10 Force max component initial, final = 30.0773 2.24288e-10 Final line search alpha, max atom move = 1 2.24288e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4237 | 2.4237 | 2.4237 | 0.0 | 73.55 Neigh | 0.44625 | 0.44625 | 0.44625 | 0.0 | 13.54 Comm | 0.16954 | 0.16954 | 0.16954 | 0.0 | 5.14 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.03 Other | | 0.2548 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 235577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235577 -3566.9289 -3566.9289 13426.739 4332.5565 -2339.9364 38287.596 -3566.9289 0 235600 -3567.1981 -3567.1981 -232.76217 218.99089 -366.41249 -550.86491 -3567.1981 0 235700 -3567.228 -3567.228 -774.38887 -1243.3425 -1005.9309 -73.893246 -3567.228 0 235800 -3567.2289 -3567.2289 -15.548024 22.196945 -39.617132 -29.223885 -3567.2289 0 235900 -3567.2289 -3567.2289 8.2236874 -6.6988887 49.217373 -17.847422 -3567.2289 0 236000 -3567.2289 -3567.2289 22.96628 9.4368279 69.854374 -10.392364 -3567.2289 0 236100 -3567.2289 -3567.2289 0.10491821 0.24062565 0.67687454 -0.60274555 -3567.2289 0 236200 -3567.2289 -3567.2289 0.17359389 0.94041314 -2.0602571 1.6406256 -3567.2289 0 236300 -3567.2289 -3567.2289 0.0022359322 0.13488931 0.017642018 -0.14582353 -3567.2289 0 236372 -3567.2289 -3567.2289 -0.00026299192 -0.00047332928 -0.00056700317 0.00025135669 -3567.2289 0 Loop time of 2.09876 on 1 procs for 795 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.9288685 -3567.22893232 -3567.22893232 Force two-norm initial, final = 42.6006 2.41054e-06 Force max component initial, final = 40.4714 5.99657e-07 Final line search alpha, max atom move = 1 5.99657e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4317 | 1.4317 | 1.4317 | 0.0 | 68.22 Neigh | 0.44622 | 0.44622 | 0.44622 | 0.0 | 21.26 Comm | 0.064642 | 0.064642 | 0.064642 | 0.0 | 3.08 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.04 Other | | 0.1551 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 268 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236372 -3564.1122 -3564.1122 14695.549 2357.5662 -1212.4668 42941.546 -3564.1122 0 236400 -3564.4451 -3564.4451 804.29866 -178.52862 1071.0052 1520.4194 -3564.4451 0 236500 -3564.4758 -3564.4758 -275.01843 -293.70762 -413.71726 -117.63041 -3564.4758 0 236600 -3564.4768 -3564.4768 13.394064 -2.0778851 9.5258433 32.734234 -3564.4768 0 236700 -3564.4769 -3564.4769 -4.9170068 -5.297637 -6.5873232 -2.8660601 -3564.4769 0 236800 -3564.4769 -3564.4769 2.7524861 2.364098 4.0962486 1.7971117 -3564.4769 0 236900 -3564.4769 -3564.4769 3.7896794 6.1233189 4.9701708 0.2755484 -3564.4769 0 237000 -3564.4769 -3564.4769 0.032606533 0.23523947 -0.19203192 0.054612046 -3564.4769 0 237079 -3564.4769 -3564.4769 0.00072237425 -0.0012922852 0.0038150325 -0.00035562446 -3564.4769 0 Loop time of 1.77107 on 1 procs for 707 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 = -3564.11220976 -3564.47688227 -3564.47688227 Force two-norm initial, final = 47.4919 6.26668e-06 Force max component initial, final = 45.4137 4.03683e-06 Final line search alpha, max atom move = 1 4.03683e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 63.23 Neigh | 0.41669 | 0.41669 | 0.41669 | 0.0 | 23.53 Comm | 0.07327 | 0.07327 | 0.07327 | 0.0 | 4.14 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.1602 | | | 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: 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 = 300 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 : 237079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237079 -3561.399 -3561.399 14680.082 692.85787 -397.71245 43745.101 -3561.399 0 237100 -3561.7277 -3561.7277 -665.71842 -346.21532 -957.16703 -693.7729 -3561.7277 0 237200 -3561.7652 -3561.7652 -738.09762 -403.39957 -1422.9647 -387.92856 -3561.7652 0 237300 -3561.7675 -3561.7675 17.354207 24.122465 24.548738 3.3914196 -3561.7675 0 237400 -3561.7675 -3561.7675 -5.7970175 -33.427479 25.695574 -9.6591474 -3561.7675 0 237500 -3561.7675 -3561.7675 2.9936338 7.0683237 0.37091117 1.5416666 -3561.7675 0 237600 -3561.7675 -3561.7675 -0.53405744 -0.32240853 0.031947754 -1.3117115 -3561.7675 0 237700 -3561.7675 -3561.7675 0.2734921 0.25596666 0.34423541 0.22027421 -3561.7675 0 237800 -3561.7675 -3561.7675 -0.00018284021 -0.0031968669 -0.00057958406 0.0032279303 -3561.7675 0 237900 -3561.7675 -3561.7675 -1.0472272e-05 -4.8443017e-05 -1.7081494e-05 3.4107696e-05 -3561.7675 0 237965 -3561.7675 -3561.7675 -2.0335846e-07 -2.5334998e-07 -2.111851e-07 -1.455403e-07 -3561.7675 0 Loop time of 2.51877 on 1 procs for 886 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 = -3561.3990149 -3561.76751504 -3561.76751504 Force two-norm initial, final = 48.2664 4.68706e-10 Force max component initial, final = 46.2897 2.68277e-10 Final line search alpha, max atom move = 1 2.68277e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 68.60 Neigh | 0.4709 | 0.4709 | 0.4709 | 0.0 | 18.70 Comm | 0.086189 | 0.086189 | 0.086189 | 0.0 | 3.42 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.04 Other | | 0.2326 | | | 9.24 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: 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 = 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 : 237965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237965 -3558.923 -3558.923 13770.607 -488.55383 -20.800437 41821.176 -3558.923 0 238000 -3559.2313 -3559.2313 -2119.4285 3168.6695 -5885.6274 -3641.3276 -3559.2313 0 238100 -3559.2536 -3559.2536 -68.017092 -115.45381 -33.243422 -55.354045 -3559.2536 0 238200 -3559.2541 -3559.2541 -19.974578 -29.419263 -21.482988 -9.021484 -3559.2541 0 238300 -3559.2541 -3559.2541 -8.1558552 -42.87547 -17.898685 36.30659 -3559.2541 0 238400 -3559.2542 -3559.2542 -4.1687888 -6.4381839 -3.3149028 -2.7532797 -3559.2542 0 238500 -3559.2542 -3559.2542 -1.3713759 -0.76313291 -0.8160737 -2.5349211 -3559.2542 0 238600 -3559.2542 -3559.2542 -0.060226931 -0.13031013 -0.038755711 -0.011614951 -3559.2542 0 238700 -3559.2542 -3559.2542 0.0020926635 0.0012025745 0.07029064 -0.065215224 -3559.2542 0 238800 -3559.2542 -3559.2542 -0.0001967928 0.00099238727 -0.00098100305 -0.00060176262 -3559.2542 0 238900 -3559.2542 -3559.2542 -2.2829763e-06 -2.1043802e-06 -1.3325896e-06 -3.4119591e-06 -3559.2542 0 239000 -3559.2542 -3559.2542 7.0555326e-08 -5.1701612e-08 2.4896236e-07 1.4405229e-08 -3559.2542 0 239053 -3559.2542 -3559.2542 -3.9792389e-09 -5.2487007e-08 1.2282352e-08 2.8266938e-08 -3559.2542 0 Loop time of 3.47446 on 1 procs for 1088 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 = -3558.92296497 -3559.25416158 -3559.25416158 Force two-norm initial, final = 46.0952 1.02284e-10 Force max component initial, final = 44.2799 5.56108e-11 Final line search alpha, max atom move = 1 5.56108e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5064 | 2.5064 | 2.5064 | 0.0 | 72.14 Neigh | 0.47467 | 0.47467 | 0.47467 | 0.0 | 13.66 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 2.98 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.04 Other | | 0.3881 | | | 11.17 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 = 265 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239053 -3556.739 -3556.739 12257.915 -1260.7663 137.12287 37897.389 -3556.739 0 239100 -3557.0024 -3557.0024 -3522.1558 -5705.2659 -3111.5313 -1749.6702 -3557.0024 0 239200 -3557.0117 -3557.0117 -42.38165 284.0832 -33.12095 -378.1072 -3557.0117 0 239300 -3557.0118 -3557.0118 -4.3376593 -6.1812347 -6.0829307 -0.74881258 -3557.0118 0 239400 -3557.0118 -3557.0118 -4.0598615 -1.849083 1.5979251 -11.928427 -3557.0118 0 239500 -3557.0118 -3557.0118 -1.0020721 0.23434884 -2.0059172 -1.2346481 -3557.0118 0 239534 -3557.0118 -3557.0118 0.75504613 0.3132656 0.055977319 1.8958955 -3557.0118 0 Loop time of 1.8735 on 1 procs for 481 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 = -3556.73899084 -3557.01181631 -3557.01181631 Force two-norm initial, final = 41.7767 0.00204385 Force max component initial, final = 40.1487 0.00200847 Final line search alpha, max atom move = 1 0.00200847 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 62.15 Neigh | 0.47728 | 0.47728 | 0.47728 | 0.0 | 25.48 Comm | 0.094174 | 0.094174 | 0.094174 | 0.0 | 5.03 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.03 Other | | 0.1368 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 239534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239534 -3554.8625 -3554.8625 10805.734 -1416.2489 360.33271 33473.118 -3554.8625 0 239600 -3555.0693 -3555.0693 267.59697 -39.884048 574.19794 268.47702 -3555.0693 0 239700 -3555.0737 -3555.0737 -130.65558 -37.938058 128.5493 -482.57798 -3555.0737 0 239800 -3555.074 -3555.074 2.7690821 -10.907328 20.922808 -1.7082334 -3555.074 0 239900 -3555.074 -3555.074 -11.08178 9.8549615 -16.677152 -26.423151 -3555.074 0 240000 -3555.074 -3555.074 4.1501871 5.8659536 2.0757411 4.5088666 -3555.074 0 240100 -3555.074 -3555.074 0.12672151 0.00076468517 0.18668074 0.19271911 -3555.074 0 240200 -3555.074 -3555.074 0.055360874 -0.013796637 -0.048162972 0.22804223 -3555.074 0 240300 -3555.074 -3555.074 0.019097884 0.024074086 0.02318947 0.010030097 -3555.074 0 240396 -3555.074 -3555.074 9.7205539e-05 0.0001019154 1.7275174e-06 0.0001879737 -3555.074 0 Loop time of 2.5492 on 1 procs for 862 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 = -3554.86254649 -3555.07400545 -3555.07400545 Force two-norm initial, final = 36.8825 4.39313e-07 Force max component initial, final = 35.4807 1.99246e-07 Final line search alpha, max atom move = 1 1.99246e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8406 | 1.8406 | 1.8406 | 0.0 | 72.20 Neigh | 0.45195 | 0.45195 | 0.45195 | 0.0 | 17.73 Comm | 0.073908 | 0.073908 | 0.073908 | 0.0 | 2.90 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.04 Other | | 0.1816 | | | 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: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 254 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240396 -3553.2866 -3553.2866 8929.1395 -1890.6964 346.17724 28331.938 -3553.2866 0 240400 -3553.3337 -3553.3337 -24185.374 -36384.149 -38012.609 1840.6362 -3553.3337 0 240500 -3553.4397 -3553.4397 721.94978 616.00331 1301.8267 248.01932 -3553.4397 0 240600 -3553.4402 -3553.4402 -7.3831847 -8.4215497 -1.2038108 -12.524194 -3553.4402 0 240700 -3553.4403 -3553.4403 2.3623234 -4.9710002 0.95009647 11.107874 -3553.4403 0 240800 -3553.4403 -3553.4403 4.1531721 0.17883797 4.4965657 7.7841126 -3553.4403 0 240900 -3553.4403 -3553.4403 -1.0837249 -1.3206482 -0.95327264 -0.97725375 -3553.4403 0 241000 -3553.4403 -3553.4403 -0.0093535647 -0.31427368 0.24668104 0.039531942 -3553.4403 0 241039 -3553.4403 -3553.4403 -0.11615285 -0.18785293 -0.063218818 -0.097386801 -3553.4403 0 Loop time of 1.9537 on 1 procs for 643 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 = -3553.28657694 -3553.44026923 -3553.44026923 Force two-norm initial, final = 31.2553 0.000235071 Force max component initial, final = 30.0459 0.000199312 Final line search alpha, max atom move = 1 0.000199312 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 68.88 Neigh | 0.39605 | 0.39605 | 0.39605 | 0.0 | 20.27 Comm | 0.063658 | 0.063658 | 0.063658 | 0.0 | 3.26 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.04 Other | | 0.1474 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 205 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 : 241039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241039 -3551.9973 -3551.9973 7363.2757 -1666.7357 370.4309 23386.132 -3551.9973 0 241100 -3552.0995 -3552.0995 -125.89 264.59737 -862.60628 220.33892 -3552.0995 0 241200 -3552.1031 -3552.1031 -150.40574 -158.01298 -78.554566 -214.64967 -3552.1031 0 241300 -3552.1031 -3552.1031 3.4752114 2.6729634 5.051149 2.7015218 -3552.1031 0 241400 -3552.1032 -3552.1032 -100.22665 -66.860687 -89.563868 -144.2554 -3552.1032 0 241500 -3552.1032 -3552.1032 0.46156295 -0.96841951 -0.47433502 2.8274434 -3552.1032 0 241600 -3552.1032 -3552.1032 0.14334449 -0.38873805 0.402255 0.41651653 -3552.1032 0 241700 -3552.1032 -3552.1032 0.0051740863 -0.0040986259 0.0055519663 0.014068919 -3552.1032 0 241800 -3552.1032 -3552.1032 1.1766146e-05 1.7667857e-05 5.2416888e-06 1.2388892e-05 -3552.1032 0 241883 -3552.1032 -3552.1032 4.9172779e-08 -4.8295398e-08 -1.6837886e-07 3.641926e-07 -3552.1032 0 Loop time of 2.34552 on 1 procs for 844 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 = -3551.99728683 -3552.10315619 -3552.10315619 Force two-norm initial, final = 25.7977 5.35059e-10 Force max component initial, final = 24.8114 3.8639e-10 Final line search alpha, max atom move = 1 3.8639e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6105 | 1.6105 | 1.6105 | 0.0 | 68.66 Neigh | 0.39252 | 0.39252 | 0.39252 | 0.0 | 16.74 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 6.64 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.04 Other | | 0.1858 | | | 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: 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 = 274 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 : 241883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241883 -3550.9819 -3550.9819 5591.8128 -1710.3872 180.16728 18305.658 -3550.9819 0 241900 -3551.0392 -3551.0392 -601.14925 -575.38905 -681.38672 -546.67198 -3551.0392 0 242000 -3551.048 -3551.048 -596.60513 -994.6212 -737.68432 -57.509856 -3551.048 0 242100 -3551.0483 -3551.0483 8.4163139 2.1855462 12.996154 10.067242 -3551.0483 0 242200 -3551.0483 -3551.0483 3.1489056 -4.3263019 14.510916 -0.73789717 -3551.0483 0 242300 -3551.0483 -3551.0483 -1.7174879 -1.894515 -7.6756843 4.4177356 -3551.0483 0 242400 -3551.0483 -3551.0483 -1.5970547 4.663553 -3.0734988 -6.3812182 -3551.0483 0 242500 -3551.0483 -3551.0483 0.016216085 0.71340208 -0.10952029 -0.55523353 -3551.0483 0 242600 -3551.0483 -3551.0483 0.10507664 0.023559258 0.32893588 -0.037265215 -3551.0483 0 242700 -3551.0483 -3551.0483 -0.32038183 -0.69001901 -0.15542718 -0.11569928 -3551.0483 0 242800 -3551.0483 -3551.0483 -0.085762801 -0.19370912 -0.061098195 -0.002481086 -3551.0483 0 242900 -3551.0483 -3551.0483 -0.06135446 0.03302887 -0.10766462 -0.10942763 -3551.0483 0 243000 -3551.0483 -3551.0483 4.4220391e-07 -9.8610645e-07 1.3297733e-06 9.8294485e-07 -3551.0483 0 243058 -3551.0483 -3551.0483 1.1085895e-08 -2.4910773e-06 4.4153684e-06 -1.8910334e-06 -3551.0483 0 Loop time of 2.87306 on 1 procs for 1175 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 = -3550.98192563 -3551.04831497 -3551.04831497 Force two-norm initial, final = 20.2312 5.88037e-09 Force max component initial, final = 19.4283 4.68737e-09 Final line search alpha, max atom move = 1 4.68737e-09 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0335 | 2.0335 | 2.0335 | 0.0 | 70.78 Neigh | 0.44149 | 0.44149 | 0.44149 | 0.0 | 15.37 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 3.68 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.04 Other | | 0.2907 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332 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 : 243058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243058 -3550.2286 -3550.2286 4057.5522 -1393.2981 53.060952 13512.894 -3550.2286 0 243100 -3550.2637 -3550.2637 -971.72564 -3078.0785 68.16837 94.733237 -3550.2637 0 243200 -3550.2655 -3550.2655 20.188342 38.685161 -9.5230463 31.402912 -3550.2655 0 243300 -3550.2655 -3550.2655 0.22978111 -12.440909 1.9972405 11.133012 -3550.2655 0 243400 -3550.2655 -3550.2655 -0.27041013 3.7988011 2.1788918 -6.7889233 -3550.2655 0 243500 -3550.2655 -3550.2655 -0.23186972 -0.80401892 -0.33655122 0.44496099 -3550.2655 0 243600 -3550.2655 -3550.2655 0.86993891 -0.64149867 1.0512242 2.2000912 -3550.2655 0 243700 -3550.2655 -3550.2655 0.075259792 0.33607669 -0.096965143 -0.013332176 -3550.2655 0 243718 -3550.2655 -3550.2655 0.027123681 -0.026251996 0.10834556 -0.00072252147 -3550.2655 0 Loop time of 1.32799 on 1 procs for 660 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 = -3550.22864933 -3550.26552437 -3550.26552437 Force two-norm initial, final = 14.9491 0.000141801 Force max component initial, final = 14.3458 0.000115045 Final line search alpha, max atom move = 1 0.000115045 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95662 | 0.95662 | 0.95662 | 0.0 | 72.04 Neigh | 0.22398 | 0.22398 | 0.22398 | 0.0 | 16.87 Comm | 0.046407 | 0.046407 | 0.046407 | 0.0 | 3.49 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.1001 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 243718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243718 -3549.725 -3549.725 2792.2127 -898.58194 148.43455 9126.7854 -3549.725 0 243800 -3549.7416 -3549.7416 478.02564 443.91268 762.93559 227.22864 -3549.7416 0 243900 -3549.7418 -3549.7418 -24.585467 -38.1662 -30.159683 -5.4305183 -3549.7418 0 244000 -3549.7418 -3549.7418 3.8276218 1.886164 8.4595625 1.1371391 -3549.7418 0 244100 -3549.7418 -3549.7418 -9.1914142 -18.645769 0.49384756 -9.4223212 -3549.7418 0 244200 -3549.7418 -3549.7418 0.2729294 0.39300693 0.2251003 0.20068097 -3549.7418 0 244300 -3549.7418 -3549.7418 0.017211968 0.015035264 0.031678107 0.0049225328 -3549.7418 0 244400 -3549.7418 -3549.7418 0.0054439016 0.0061197069 0.0076952462 0.0025167516 -3549.7418 0 244500 -3549.7418 -3549.7418 1.3670141e-06 -1.3238546e-05 1.9951513e-05 -2.6119247e-06 -3549.7418 0 244600 -3549.7418 -3549.7418 3.6185558e-08 -1.1438906e-07 5.2316601e-08 1.7062913e-07 -3549.7418 0 244692 -3549.7418 -3549.7418 -1.8016664e-07 -2.3023661e-07 -1.4371468e-07 -1.6654863e-07 -3549.7418 0 Loop time of 2.77809 on 1 procs for 974 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 = -3549.72501626 -3549.74181848 -3549.74181848 Force two-norm initial, final = 10.0838 4.20604e-10 Force max component initial, final = 9.69136 2.44518e-10 Final line search alpha, max atom move = 1 2.44518e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9704 | 1.9704 | 1.9704 | 0.0 | 70.93 Neigh | 0.36683 | 0.36683 | 0.36683 | 0.0 | 13.20 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 4.32 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.04 Other | | 0.3196 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 188 Dangerous builds = 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 : 244692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244692 -3549.4648 -3549.4648 1477.7111 -325.3046 126.28019 4632.1577 -3549.4648 0 244700 -3549.4677 -3549.4677 -569.63576 -751.88561 -1497.6784 540.65672 -3549.4677 0 244800 -3549.4693 -3549.4693 -25.559239 -64.101092 8.054856 -20.631481 -3549.4693 0 244900 -3549.4693 -3549.4693 4.1887522 6.2263334 8.598351 -2.2584276 -3549.4693 0 245000 -3549.4693 -3549.4693 -0.11142268 -0.034624326 1.7762264 -2.0758701 -3549.4693 0 245100 -3549.4693 -3549.4693 -0.015958291 -0.19488198 -0.045899604 0.19290671 -3549.4693 0 245200 -3549.4693 -3549.4693 -0.038409879 -0.92431205 0.1631528 0.64592961 -3549.4693 0 245300 -3549.4693 -3549.4693 -0.056057873 -0.11076001 -0.096705346 0.039291734 -3549.4693 0 245400 -3549.4693 -3549.4693 -0.001770697 -0.0048480511 0.0055414744 -0.0060055143 -3549.4693 0 245500 -3549.4693 -3549.4693 0.0022305201 0.0029298261 0.0013241504 0.0024375838 -3549.4693 0 245600 -3549.4693 -3549.4693 -1.8635997e-05 -1.7667718e-05 -2.5898808e-05 -1.2341465e-05 -3549.4693 0 245700 -3549.4693 -3549.4693 1.1104097e-06 7.6452544e-07 7.7320242e-07 1.7935012e-06 -3549.4693 0 245745 -3549.4693 -3549.4693 1.248758e-08 6.1161344e-08 2.0819122e-08 -4.4517726e-08 -3549.4693 0 Loop time of 3.33322 on 1 procs for 1053 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 = -3549.46481646 -3549.46932924 -3549.46932924 Force two-norm initial, final = 5.11317 1.23384e-10 Force max component initial, final = 4.91942 6.49596e-11 Final line search alpha, max atom move = 1 6.49596e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5379 | 2.5379 | 2.5379 | 0.0 | 76.14 Neigh | 0.33333 | 0.33333 | 0.33333 | 0.0 | 10.00 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 3.81 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.04 Other | | 0.3335 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245745 -3549.4461 -3549.4461 262.43729 153.41403 58.515261 575.38258 -3549.4461 0 245800 -3549.4462 -3549.4462 -5.1645395 18.933409 -4.2471606 -30.179867 -3549.4462 0 245900 -3549.4462 -3549.4462 -3.9955503 -4.622814 0.53417151 -7.8980083 -3549.4462 0 246000 -3549.4462 -3549.4462 -0.72875885 -0.039221034 -2.1198272 -0.027228359 -3549.4462 0 246100 -3549.4462 -3549.4462 0.0094347039 0.0093343528 0.013468466 0.005501293 -3549.4462 0 246200 -3549.4462 -3549.4462 -0.0024256266 -0.0065976776 0.00043145455 -0.0011106566 -3549.4462 0 246300 -3549.4462 -3549.4462 -6.2594665e-06 1.4347052e-06 -3.5902597e-05 1.5689492e-05 -3549.4462 0 246310 -3549.4462 -3549.4462 -9.7326551e-06 -1.1321153e-05 -7.9810347e-06 -9.8957774e-06 -3549.4462 0 Loop time of 1.43504 on 1 procs for 565 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 = -3549.44612215 -3549.44617191 -3549.44617191 Force two-norm initial, final = 0.647938 2.04413e-08 Force max component initial, final = 0.611113 1.20243e-08 Final line search alpha, max atom move = 1 1.20243e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 76.97 Neigh | 0.12833 | 0.12833 | 0.12833 | 0.0 | 8.94 Comm | 0.068099 | 0.068099 | 0.068099 | 0.0 | 4.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.04 Other | | 0.1333 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246310 -3549.6677 -3549.6677 -1214.3676 248.29611 -123.33965 -3768.0594 -3549.6677 0 246400 -3549.6707 -3549.6707 30.033437 159.75658 -49.685314 -19.970959 -3549.6707 0 246500 -3549.6708 -3549.6708 15.659478 -6.772942 52.646018 1.1053598 -3549.6708 0 246600 -3549.6708 -3549.6708 0.68544935 0.96443342 0.83183779 0.26007684 -3549.6708 0 246700 -3549.6708 -3549.6708 0.4040094 0.58441504 -0.085142267 0.71275542 -3549.6708 0 246800 -3549.6708 -3549.6708 0.26782583 0.35496557 0.058607868 0.38990406 -3549.6708 0 246900 -3549.6708 -3549.6708 0.13507244 0.21163067 0.020057581 0.17352906 -3549.6708 0 247000 -3549.6708 -3549.6708 0.16111665 0.22590484 0.056394822 0.20105029 -3549.6708 0 247100 -3549.6708 -3549.6708 0.0012512083 0.0095607725 -0.04993797 0.044130822 -3549.6708 0 247200 -3549.6708 -3549.6708 0.00089009056 0.001669401 -0.0083601874 0.009361058 -3549.6708 0 247300 -3549.6708 -3549.6708 -0.049175713 -0.063670628 -0.064616759 -0.019239752 -3549.6708 0 247327 -3549.6708 -3549.6708 0.017103878 0.021303806 0.01333957 0.016668259 -3549.6708 0 Loop time of 2.23606 on 1 procs for 1017 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 = -3549.66774181 -3549.67075574 -3549.67075574 Force two-norm initial, final = 4.1535 3.96818e-05 Force max component initial, final = 4.0021 2.26255e-05 Final line search alpha, max atom move = 1 2.26255e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7185 | 1.7185 | 1.7185 | 0.0 | 76.85 Neigh | 0.21499 | 0.21499 | 0.21499 | 0.0 | 9.61 Comm | 0.085439 | 0.085439 | 0.085439 | 0.0 | 3.82 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.05 Other | | 0.2157 | | | 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: 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 = 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 : 247327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247327 -3550.1313 -3550.1313 -2392.9796 766.86163 -123.63826 -7822.1622 -3550.1313 0 247400 -3550.1443 -3550.1443 24.702637 -11.4266 38.511019 47.023491 -3550.1443 0 247500 -3550.1446 -3550.1446 3.9228092 12.125285 -6.8076884 6.4508306 -3550.1446 0 247600 -3550.1446 -3550.1446 6.8182081 14.163797 -4.7209296 11.011757 -3550.1446 0 247700 -3550.1446 -3550.1446 -0.22053074 -0.051384277 -0.28809153 -0.3221164 -3550.1446 0 247800 -3550.1446 -3550.1446 -0.016215023 -0.015085498 0.028008451 -0.061568023 -3550.1446 0 247835 -3550.1446 -3550.1446 0.011406168 0.025059995 0.0099308621 -0.00077235362 -3550.1446 0 Loop time of 1.39084 on 1 procs for 508 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 = -3550.13134802 -3550.14460707 -3550.14460707 Force two-norm initial, final = 8.64104 4.47756e-05 Force max component initial, final = 8.30747 2.66109e-05 Final line search alpha, max atom move = 1 2.66109e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91595 | 0.91595 | 0.91595 | 0.0 | 65.86 Neigh | 0.28537 | 0.28537 | 0.28537 | 0.0 | 20.52 Comm | 0.0681 | 0.0681 | 0.0681 | 0.0 | 4.90 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.1207 | | | 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: 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 = 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 : 247835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247835 -3550.8442 -3550.8442 -3642.5714 1000.3903 -137.0169 -11791.088 -3550.8442 0 247900 -3550.8745 -3550.8745 -452.72745 -173.50621 -814.14016 -370.53598 -3550.8745 0 248000 -3550.875 -3550.875 5.3668931 8.7946891 8.3174098 -1.0114195 -3550.875 0 248100 -3550.875 -3550.875 21.571707 1.4166751 29.869483 33.428963 -3550.875 0 248200 -3550.8751 -3550.8751 1.4816346 1.1566381 1.1525657 2.1357 -3550.8751 0 248300 -3550.8751 -3550.8751 1.6321516 1.3476846 1.5077852 2.0409849 -3550.8751 0 248400 -3550.8751 -3550.8751 0.11528579 0.58834018 1.1159509 -1.3584337 -3550.8751 0 248500 -3550.8751 -3550.8751 0.31984941 0.64517112 -0.1792255 0.49360261 -3550.8751 0 248600 -3550.8751 -3550.8751 0.0054868781 -0.02828644 -0.007927714 0.052674789 -3550.8751 0 248700 -3550.8751 -3550.8751 0.0089626964 0.0034399715 0.0074733926 0.015974725 -3550.8751 0 248800 -3550.8751 -3550.8751 8.5571662e-05 0.00014211384 -6.9563096e-05 0.00018416424 -3550.8751 0 248900 -3550.8751 -3550.8751 1.7517647e-06 -4.1991453e-06 1.1767726e-05 -2.3132865e-06 -3550.8751 0 249000 -3550.8751 -3550.8751 2.0851316e-07 -2.6726553e-07 5.711219e-07 3.2168312e-07 -3550.8751 0 249100 -3550.8751 -3550.8751 4.1018119e-07 2.4897892e-07 9.6871007e-07 1.2854573e-08 -3550.8751 0 249128 -3550.8751 -3550.8751 1.9798642e-07 -5.4674787e-08 1.6975242e-07 4.7888163e-07 -3550.8751 0 Loop time of 3.86858 on 1 procs for 1293 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 = -3550.84421793 -3550.87505291 -3550.87505291 Force two-norm initial, final = 13.0136 6.02707e-10 Force max component initial, final = 12.521 5.08523e-10 Final line search alpha, max atom move = 1 5.08523e-10 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8176 | 2.8176 | 2.8176 | 0.0 | 72.83 Neigh | 0.48297 | 0.48297 | 0.48297 | 0.0 | 12.48 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 3.96 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.04 Other | | 0.4129 | | | 10.67 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 264 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249128 -3551.8172 -3551.8172 -4945.3862 1204.7976 -252.52405 -15788.432 -3551.8172 0 249200 -3551.8721 -3551.8721 -399.63678 -1011.4496 1133.7497 -1321.2104 -3551.8721 0 249300 -3551.8733 -3551.8733 196.64712 145.07394 373.18991 71.677526 -3551.8733 0 249400 -3551.8734 -3551.8734 10.849111 33.09849 0.084812141 -0.63596852 -3551.8734 0 249500 -3551.8734 -3551.8734 -8.9178299 -12.308075 -4.2839954 -10.161419 -3551.8734 0 249600 -3551.8734 -3551.8734 -5.3303213 -11.853456 -2.8793998 -1.2581087 -3551.8734 0 249700 -3551.8734 -3551.8734 0.0059270477 -0.071024383 -0.17414601 0.26295153 -3551.8734 0 249800 -3551.8734 -3551.8734 -0.099193831 -0.24422149 -0.011589439 -0.041770567 -3551.8734 0 249900 -3551.8734 -3551.8734 0.00054174251 0.00079341043 9.8621966e-05 0.00073319512 -3551.8734 0 250000 -3551.8734 -3551.8734 1.6884911e-05 3.8279036e-07 2.4673219e-05 2.5598723e-05 -3551.8734 0 250086 -3551.8734 -3551.8734 -4.4187554e-07 -4.7917151e-07 -7.7152727e-07 -7.492785e-08 -3551.8734 0 Loop time of 3.00754 on 1 procs for 958 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 = -3551.81724505 -3551.87340405 -3551.87340405 Force two-norm initial, final = 17.4128 1.09617e-09 Force max component initial, final = 16.7623 8.18915e-10 Final line search alpha, max atom move = 1 8.18915e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1032 | 2.1032 | 2.1032 | 0.0 | 69.93 Neigh | 0.56887 | 0.56887 | 0.56887 | 0.0 | 18.91 Comm | 0.083452 | 0.083452 | 0.083452 | 0.0 | 2.77 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.04 Other | | 0.2507 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 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 : 250086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250086 -3553.0635 -3553.0635 -6087.5252 1487.9532 -249.49792 -19501.031 -3553.0635 0 250100 -3553.1344 -3553.1344 -478.9601 3394.4244 -3530.2664 -1301.0383 -3553.1344 0 250200 -3553.1512 -3553.1512 -34.942106 -390.68776 -30.277976 316.13942 -3553.1512 0 250300 -3553.1519 -3553.1519 1.393251 4.3011266 -0.23335859 0.11198509 -3553.1519 0 250400 -3553.1519 -3553.1519 3.2320109 0.89000466 5.2097969 3.5962312 -3553.1519 0 250500 -3553.1519 -3553.1519 0.14073268 0.88121491 0.33753102 -0.79654789 -3553.1519 0 250558 -3553.1519 -3553.1519 0.17839393 0.073593908 0.33507278 0.12651511 -3553.1519 0 Loop time of 1.2642 on 1 procs for 472 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 = -3553.06350356 -3553.1519153 -3553.1519153 Force two-norm initial, final = 21.5208 0.000718968 Force max component initial, final = 20.6982 0.000355535 Final line search alpha, max atom move = 1 0.000355535 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77446 | 0.77446 | 0.77446 | 0.0 | 61.26 Neigh | 0.37036 | 0.37036 | 0.37036 | 0.0 | 29.30 Comm | 0.050046 | 0.050046 | 0.050046 | 0.0 | 3.96 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.04 Other | | 0.06873 | | | 5.44 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 250558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250558 -3554.595 -3554.595 -7442.4328 1407.3971 -350.91788 -23383.778 -3554.595 0 250600 -3554.7158 -3554.7158 -1430.4324 1372.2275 -4659.2837 -1004.2412 -3554.7158 0 250700 -3554.7239 -3554.7239 258.94681 342.34446 959.22122 -524.72525 -3554.7239 0 250800 -3554.724 -3554.724 1.6126072 -1.0783946 -1.8242048 7.7404209 -3554.724 0 250900 -3554.724 -3554.724 6.3590748 16.162761 -3.0487158 5.9631788 -3554.724 0 251000 -3554.724 -3554.724 -1.6355229 5.2896921 9.2719668 -19.468228 -3554.724 0 251100 -3554.724 -3554.724 0.15765283 0.29636726 0.18497566 -0.0083844313 -3554.724 0 251200 -3554.724 -3554.724 -0.068041325 -0.098822854 -0.12912954 0.023828421 -3554.724 0 251300 -3554.724 -3554.724 -0.0032225115 -0.00088024758 -0.0013708785 -0.0074164083 -3554.724 0 251400 -3554.724 -3554.724 -9.1265102e-06 2.7671053e-05 2.2973951e-05 -7.8024535e-05 -3554.724 0 251500 -3554.724 -3554.724 6.237261e-08 2.3686834e-07 -3.1508799e-07 2.6533749e-07 -3554.724 0 251520 -3554.724 -3554.724 -9.165557e-08 -3.8015381e-07 3.974417e-08 6.5442928e-08 -3554.724 0 Loop time of 2.07025 on 1 procs for 962 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 = -3554.59495268 -3554.7239626 -3554.7239626 Force two-norm initial, final = 25.7767 4.46996e-10 Force max component initial, final = 24.8109 4.0317e-10 Final line search alpha, max atom move = 1 4.0317e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4746 | 1.4746 | 1.4746 | 0.0 | 71.23 Neigh | 0.29044 | 0.29044 | 0.29044 | 0.0 | 14.03 Comm | 0.093886 | 0.093886 | 0.093886 | 0.0 | 4.54 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.05 Other | | 0.2101 | | | 10.15 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 280 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 : 251520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251520 -3556.4226 -3556.4226 -8641.0672 1336.7767 -299.12009 -26960.858 -3556.4226 0 251600 -3556.5958 -3556.5958 -225.68339 -40.01174 -214.63 -422.40843 -3556.5958 0 251700 -3556.598 -3556.598 12.033732 -14.131636 6.2707846 43.962046 -3556.598 0 251800 -3556.5981 -3556.5981 0.050198697 -5.7353782 9.9059604 -4.0199861 -3556.5981 0 251900 -3556.5981 -3556.5981 -3.0825087 -14.945858 0.91054008 4.7877922 -3556.5981 0 252000 -3556.5981 -3556.5981 2.8295025 3.7573051 -0.25725203 4.9884543 -3556.5981 0 252100 -3556.5981 -3556.5981 -0.075358673 0.12232695 -0.35814114 0.0097381715 -3556.5981 0 252200 -3556.5981 -3556.5981 -0.048516463 0.28141849 -0.49286719 0.065899304 -3556.5981 0 252300 -3556.5981 -3556.5981 0.040136657 0.010741657 0.068656652 0.041011662 -3556.5981 0 252400 -3556.5981 -3556.5981 0.0011508039 0.0023428194 0.024893572 -0.02378398 -3556.5981 0 252500 -3556.5981 -3556.5981 4.7927162e-05 0.00053327133 -0.00067453941 0.00028504957 -3556.5981 0 252600 -3556.5981 -3556.5981 1.5581673e-05 1.3241125e-05 2.0724915e-05 1.2778979e-05 -3556.5981 0 252652 -3556.5981 -3556.5981 -5.1222263e-08 8.044098e-07 1.2594696e-06 -2.2175462e-06 -3556.5981 0 Loop time of 2.80959 on 1 procs for 1132 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 = -3556.42256419 -3556.5980851 -3556.5980851 Force two-norm initial, final = 29.7117 3.02415e-09 Force max component initial, final = 28.5945 2.35193e-09 Final line search alpha, max atom move = 1 2.35193e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0226 | 2.0226 | 2.0226 | 0.0 | 71.99 Neigh | 0.39111 | 0.39111 | 0.39111 | 0.0 | 13.92 Comm | 0.082527 | 0.082527 | 0.082527 | 0.0 | 2.94 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.05 Other | | 0.3118 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 252652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252652 -3558.549 -3558.549 -9861.2154 954.16016 -278.5847 -30259.222 -3558.549 0 252700 -3558.7642 -3558.7642 580.47056 1972.7982 -1326.5922 1095.2057 -3558.7642 0 252800 -3558.7752 -3558.7752 -137.40905 50.510525 -335.66647 -127.0712 -3558.7752 0 252900 -3558.776 -3558.776 26.335481 61.99431 7.5274393 9.4846929 -3558.776 0 253000 -3558.7761 -3558.7761 8.850239 6.5944962 22.115177 -2.1589561 -3558.7761 0 253100 -3558.7761 -3558.7761 -2.0125561 14.82208 -11.146858 -9.7128898 -3558.7761 0 253200 -3558.7761 -3558.7761 0.21586852 0.55210448 0.12537346 -0.029872389 -3558.7761 0 253246 -3558.7761 -3558.7761 0.027138072 0.057767638 -0.057385066 0.081031643 -3558.7761 0 Loop time of 1.62901 on 1 procs for 594 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 = -3558.54896867 -3558.77611406 -3558.77611406 Force two-norm initial, final = 33.3344 0.000123398 Force max component initial, final = 32.0775 8.59024e-05 Final line search alpha, max atom move = 1 8.59024e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95272 | 0.95272 | 0.95272 | 0.0 | 58.48 Neigh | 0.50138 | 0.50138 | 0.50138 | 0.0 | 30.78 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 3.39 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.1188 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 300 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253246 -3560.9606 -3560.9606 -10752.681 602.35251 19.988592 -32880.385 -3560.9606 0 253300 -3561.2251 -3561.2251 -492.46967 -642.97162 -300.30153 -534.13585 -3561.2251 0 253400 -3561.2348 -3561.2348 -156.14049 59.688948 -775.57324 247.46282 -3561.2348 0 253500 -3561.2351 -3561.2351 73.449312 222.61791 -38.182041 35.912065 -3561.2351 0 253600 -3561.2351 -3561.2351 1.1867171 -12.492425 -1.3662421 17.418818 -3561.2351 0 253700 -3561.2351 -3561.2351 -0.89041296 1.3886025 -2.8698633 -1.189978 -3561.2351 0 253800 -3561.2351 -3561.2351 -0.46123298 -0.95525731 1.5286407 -1.9570823 -3561.2351 0 253900 -3561.2351 -3561.2351 -0.41147416 -0.19479605 -2.3447353 1.3051089 -3561.2351 0 254000 -3561.2351 -3561.2351 0.010926024 0.019085399 0.01270401 0.00098866272 -3561.2351 0 254100 -3561.2351 -3561.2351 0.010180569 0.0087519775 -0.00083720934 0.022626938 -3561.2351 0 254200 -3561.2351 -3561.2351 0.001540602 0.0033638452 0.0016727287 -0.00041476789 -3561.2351 0 254300 -3561.2351 -3561.2351 1.6288864e-05 -0.00026593097 0.0001952709 0.00011952666 -3561.2351 0 254400 -3561.2351 -3561.2351 6.7381417e-07 8.3734957e-07 3.6096197e-07 8.2313096e-07 -3561.2351 0 254460 -3561.2351 -3561.2351 5.280249e-08 1.5322069e-07 1.0203976e-07 -9.6852974e-08 -3561.2351 0 Loop time of 3.17828 on 1 procs for 1214 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.96060063 -3561.23513538 -3561.23513538 Force two-norm initial, final = 36.231 4.38255e-10 Force max component initial, final = 34.8375 1.62231e-10 Final line search alpha, max atom move = 1 1.62231e-10 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3931 | 2.3931 | 2.3931 | 0.0 | 75.30 Neigh | 0.39513 | 0.39513 | 0.39513 | 0.0 | 12.43 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 3.48 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.04 Other | | 0.2776 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 285 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254460 -3563.5995 -3563.5995 -11514.348 -334.62136 353.88713 -34562.311 -3563.5995 0 254500 -3563.8869 -3563.8869 -2158.7582 -4373.7035 536.12819 -2638.6993 -3563.8869 0 254600 -3563.909 -3563.909 29.644813 21.730787 14.607398 52.596255 -3563.909 0 254700 -3563.9091 -3563.9091 3.9383997 -65.166053 118.85939 -41.878141 -3563.9091 0 254800 -3563.9091 -3563.9091 -12.187468 -13.908681 -0.093502396 -22.56022 -3563.9091 0 254900 -3563.9092 -3563.9092 -6.5131495 -0.36290944 -6.6739827 -12.502556 -3563.9092 0 255000 -3563.9092 -3563.9092 0.87709615 0.9161842 0.91098608 0.80411816 -3563.9092 0 255100 -3563.9092 -3563.9092 0.67667242 1.022194 0.13677188 0.87105133 -3563.9092 0 255200 -3563.9092 -3563.9092 0.0026012515 0.026112852 -0.089197898 0.070888801 -3563.9092 0 255300 -3563.9092 -3563.9092 -1.8806298e-05 7.2852884e-05 -0.000214461 8.5189219e-05 -3563.9092 0 255400 -3563.9092 -3563.9092 -4.0001436e-08 -3.9287116e-07 2.2750897e-07 4.5357882e-08 -3563.9092 0 255434 -3563.9092 -3563.9092 -8.0572836e-09 1.6733408e-09 2.9400431e-08 -5.5245623e-08 -3563.9092 0 Loop time of 3.30416 on 1 procs for 974 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 = -3563.59948721 -3563.90915958 -3563.90915958 Force two-norm initial, final = 38.1041 1.39974e-10 Force max component initial, final = 36.5985 5.85038e-11 Final line search alpha, max atom move = 1 5.85038e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.309 | 2.309 | 2.309 | 0.0 | 69.88 Neigh | 0.58274 | 0.58274 | 0.58274 | 0.0 | 17.64 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 5.01 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.03 Other | | 0.2456 | | | 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: 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 = 324 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 : 255434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255434 -3566.3438 -3566.3438 -11708.63 -1500.8493 907.42595 -34532.468 -3566.3438 0 255500 -3566.6497 -3566.6497 -3979.0077 -1735.9338 -7247.9877 -2953.1017 -3566.6497 0 255600 -3566.6589 -3566.6589 -96.770202 -85.779991 -174.5641 -29.966514 -3566.6589 0 255700 -3566.659 -3566.659 66.539291 46.3268 -2.6899391 155.98101 -3566.659 0 255800 -3566.659 -3566.659 -1.8585707 -2.094642 -1.6367533 -1.8443167 -3566.659 0 255900 -3566.659 -3566.659 2.8654289 2.7441814 2.0301167 3.8219888 -3566.659 0 256000 -3566.659 -3566.659 -0.059002061 -0.61025081 0.34033016 0.092914466 -3566.659 0 256100 -3566.659 -3566.659 -0.42238927 -0.65723334 -0.21435801 -0.39557648 -3566.659 0 256200 -3566.659 -3566.659 0.0019908124 0.005113614 -0.0017854466 0.0026442697 -3566.659 0 256300 -3566.659 -3566.659 0.00029891906 0.00062557276 0.0015290795 -0.001257895 -3566.659 0 256400 -3566.659 -3566.659 3.0785122e-07 2.3868494e-06 -3.2142972e-08 -1.4311527e-06 -3566.659 0 256448 -3566.659 -3566.659 2.5141058e-07 8.2803031e-07 4.4292568e-07 -5.1672426e-07 -3566.659 0 Loop time of 2.20076 on 1 procs for 1014 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 = -3566.34381641 -3566.65902816 -3566.65902816 Force two-norm initial, final = 38.1398 1.51811e-09 Force max component initial, final = 36.5454 8.75691e-10 Final line search alpha, max atom move = 1 8.75691e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 72.28 Neigh | 0.32537 | 0.32537 | 0.32537 | 0.0 | 14.78 Comm | 0.085587 | 0.085587 | 0.085587 | 0.0 | 3.89 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.05 Other | | 0.1979 | | | 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: 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 = 284 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 : 256448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256448 -3568.9831 -3568.9831 -11125.463 -3033.3428 1725.3188 -32068.365 -3568.9831 0 256500 -3569.2445 -3569.2445 1264.7897 1730.6854 4245.4713 -2181.7876 -3569.2445 0 256600 -3569.2571 -3569.2571 -3.8538556 -15.519635 32.025327 -28.067259 -3569.2571 0 256700 -3569.2573 -3569.2573 -20.822721 -32.206256 15.73112 -45.993028 -3569.2573 0 256800 -3569.2573 -3569.2573 -88.530191 -109.23992 -91.377459 -64.973196 -3569.2573 0 256900 -3569.2573 -3569.2573 0.4488011 -5.8553624 5.6884155 1.5133502 -3569.2573 0 257000 -3569.2573 -3569.2573 -0.90474869 1.411105 -3.6652877 -0.46006341 -3569.2573 0 257100 -3569.2573 -3569.2573 0.40194468 -0.15792516 0.88707452 0.47668469 -3569.2573 0 257200 -3569.2573 -3569.2573 -0.65145487 0.62545887 -1.9608344 -0.61898903 -3569.2573 0 257300 -3569.2573 -3569.2573 0.034318143 0.060489554 -0.13684224 0.17930711 -3569.2573 0 257400 -3569.2573 -3569.2573 -0.0087369241 0.26903353 -0.21786478 -0.077379524 -3569.2573 0 257500 -3569.2573 -3569.2573 -0.18643372 -0.09893479 -0.16884007 -0.2915263 -3569.2573 0 257600 -3569.2573 -3569.2573 -0.039784156 -0.050476151 -0.02933006 -0.039546257 -3569.2573 0 257700 -3569.2573 -3569.2573 0.00096254952 0.0027620539 0.0018491489 -0.0017235543 -3569.2573 0 257800 -3569.2573 -3569.2573 -2.9207367e-05 6.446569e-06 -9.8935661e-05 4.8669899e-06 -3569.2573 0 257857 -3569.2573 -3569.2573 0.00016234116 0.00016482999 0.00016982776 0.00015236572 -3569.2573 0 Loop time of 3.49689 on 1 procs for 1409 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 = -3568.98313951 -3569.25729661 -3569.25729661 Force two-norm initial, final = 35.5869 3.06534e-07 Force max component initial, final = 33.9182 1.79529e-07 Final line search alpha, max atom move = 1 1.79529e-07 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5449 | 2.5449 | 2.5449 | 0.0 | 72.78 Neigh | 0.39502 | 0.39502 | 0.39502 | 0.0 | 11.30 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 4.73 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.05 Other | | 0.3898 | | | 11.15 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: 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 = 338 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 : 257857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257857 -3571.2048 -3571.2048 -9191.3971 -4639.8053 3056.3125 -25990.699 -3571.2048 0 257900 -3571.3753 -3571.3753 -360.17466 -346.83412 -776.87848 43.188617 -3571.3753 0 258000 -3571.3842 -3571.3842 -116.3696 13.521227 -430.95344 68.32341 -3571.3842 0 258100 -3571.3847 -3571.3847 65.809083 83.005094 88.924969 25.497185 -3571.3847 0 258200 -3571.3848 -3571.3848 -5.1934442 -5.0976396 -6.5568905 -3.9258025 -3571.3848 0 258300 -3571.3848 -3571.3848 -2.5281947 -2.4634991 -9.399692 4.278607 -3571.3848 0 258400 -3571.3848 -3571.3848 2.9553943 1.5026163 4.1838445 3.1797222 -3571.3848 0 258500 -3571.3848 -3571.3848 1.2136962 2.6752092 1.3479487 -0.38206918 -3571.3848 0 258600 -3571.3848 -3571.3848 -0.00062899761 0.0067930257 -0.0067526784 -0.0019273401 -3571.3848 0 258700 -3571.3848 -3571.3848 4.8226497e-06 1.8561771e-05 -7.074679e-07 -3.3863541e-06 -3571.3848 0 258737 -3571.3848 -3571.3848 -1.4783836e-07 9.6472409e-08 -2.322185e-07 -3.0776898e-07 -3571.3848 0 Loop time of 2.5694 on 1 procs for 880 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 = -3571.20475801 -3571.38480145 -3571.38480145 Force two-norm initial, final = 29.3119 4.88598e-10 Force max component initial, final = 27.4756 3.25384e-10 Final line search alpha, max atom move = 1 3.25384e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6608 | 1.6608 | 1.6608 | 0.0 | 64.64 Neigh | 0.55612 | 0.55612 | 0.55612 | 0.0 | 21.64 Comm | 0.11632 | 0.11632 | 0.11632 | 0.0 | 4.53 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.04 Other | | 0.2349 | | | 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: 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 = 342 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 : 258737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258737 -3572.6484 -3572.6484 -6056.4791 -6188.6203 4570.8707 -16551.688 -3572.6484 0 258800 -3572.7182 -3572.7182 -276.04703 -621.5944 -37.328244 -169.21845 -3572.7182 0 258900 -3572.7199 -3572.7199 9.8960905 2.9172348 12.647971 14.123065 -3572.7199 0 259000 -3572.7199 -3572.7199 -3.4704387 -12.510925 1.2587222 0.84088643 -3572.7199 0 259100 -3572.7199 -3572.7199 1.3608915 1.9558354 6.266948 -4.1401088 -3572.7199 0 259200 -3572.7199 -3572.7199 -1.3471335 -0.64971707 -7.112914 3.7212305 -3572.7199 0 259300 -3572.7199 -3572.7199 0.033772258 0.075364012 -0.068144126 0.094096887 -3572.7199 0 259400 -3572.7199 -3572.7199 0.10314339 0.50891665 -0.22149186 0.022005376 -3572.7199 0 259403 -3572.7199 -3572.7199 -0.073138534 -0.1551371 -0.16558349 0.10130499 -3572.7199 0 Loop time of 2.21553 on 1 procs for 666 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 = -3572.64840441 -3572.71991984 -3572.71991984 Force two-norm initial, final = 20.0162 0.000306058 Force max component initial, final = 17.4903 0.000174905 Final line search alpha, max atom move = 1 0.000174905 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 66.96 Neigh | 0.34097 | 0.34097 | 0.34097 | 0.0 | 15.39 Comm | 0.13532 | 0.13532 | 0.13532 | 0.0 | 6.11 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.03 Other | | 0.2547 | | | 11.50 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 = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259403 -3573.0927 -3573.0927 -2007.4141 -7258.3097 6238.8747 -5002.8073 -3573.0927 0 259500 -3573.0996 -3573.0996 9.1687126 18.993932 18.025007 -9.512802 -3573.0996 0 259600 -3573.0996 -3573.0996 2.4161725 2.3116095 2.5473774 2.3895305 -3573.0996 0 259700 -3573.0996 -3573.0996 18.423334 13.401343 18.328943 23.539715 -3573.0996 0 259800 -3573.0996 -3573.0996 -0.41593813 -0.18896505 -0.4925072 -0.56634215 -3573.0996 0 259900 -3573.0996 -3573.0996 -0.013660183 -0.064491416 0.059700237 -0.036189369 -3573.0996 0 260000 -3573.0996 -3573.0996 -0.0068219972 0.12990006 -0.029773434 -0.12059262 -3573.0996 0 260100 -3573.0996 -3573.0996 0.0033454855 -0.011756704 0.023487863 -0.0016947025 -3573.0996 0 260200 -3573.0996 -3573.0996 0.0051510479 0.0024443463 0.0030436815 0.0099651159 -3573.0996 0 260300 -3573.0996 -3573.0996 0.0050798452 0.0089337717 -0.0024845665 0.0087903306 -3573.0996 0 260400 -3573.0996 -3573.0996 0.00032057281 0.00025574244 -0.0012536035 0.0019595795 -3573.0996 0 260500 -3573.0996 -3573.0996 0.0016260764 0.0018692263 0.0027264126 0.00028259037 -3573.0996 0 260600 -3573.0996 -3573.0996 -1.3178151e-07 -1.4522798e-09 -8.7879453e-07 4.8490229e-07 -3573.0996 0 260621 -3573.0996 -3573.0996 2.182737e-07 3.4121322e-07 6.3569048e-08 2.5003884e-07 -3573.0996 0 Loop time of 2.54835 on 1 procs for 1218 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 = -3573.09268598 -3573.09963457 -3573.09963457 Force two-norm initial, final = 11.5114 4.55995e-10 Force max component initial, final = 7.66801 3.60509e-10 Final line search alpha, max atom move = 1 3.60509e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0186 | 2.0186 | 2.0186 | 0.0 | 79.21 Neigh | 0.17917 | 0.17917 | 0.17917 | 0.0 | 7.03 Comm | 0.086214 | 0.086214 | 0.086214 | 0.0 | 3.38 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.05 Other | | 0.2628 | | | 10.31 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 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 : 260621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260621 -3572.5978 -3572.5978 2256.2118 -7265.3242 7382.5126 6651.447 -3572.5978 0 260700 -3572.6099 -3572.6099 8.6564663 0.92692351 -144.33908 169.38155 -3572.6099 0 260800 -3572.6101 -3572.6101 -43.851906 28.418147 -81.023545 -78.950321 -3572.6101 0 260900 -3572.6101 -3572.6101 -2.7626236 26.811745 -14.996992 -20.102624 -3572.6101 0 261000 -3572.6101 -3572.6101 1.2420885 0.67743734 1.0713533 1.9774748 -3572.6101 0 261100 -3572.6101 -3572.6101 -0.26792922 0.77212896 -0.24866239 -1.3272542 -3572.6101 0 261200 -3572.6101 -3572.6101 0.00094415215 -0.01581283 -0.013576663 0.032221949 -3572.6101 0 261300 -3572.6101 -3572.6101 -0.00012055429 0.00064114425 -2.9735966e-05 -0.00097307115 -3572.6101 0 261400 -3572.6101 -3572.6101 9.6874395e-09 8.3486014e-08 4.0445506e-09 -5.8468246e-08 -3572.6101 0 261438 -3572.6101 -3572.6101 6.446337e-08 8.6813054e-07 2.2912696e-07 -9.0386738e-07 -3572.6101 0 Loop time of 2.15297 on 1 procs for 817 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 = -3572.5977586 -3572.61008979 -3572.61008979 Force two-norm initial, final = 13.1871 1.51939e-09 Force max component initial, final = 7.7986 9.54778e-10 Final line search alpha, max atom move = 1 9.54778e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6297 | 1.6297 | 1.6297 | 0.0 | 75.70 Neigh | 0.28475 | 0.28475 | 0.28475 | 0.0 | 13.23 Comm | 0.07302 | 0.07302 | 0.07302 | 0.0 | 3.39 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.04 Other | | 0.1643 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261438 -3571.364 -3571.364 5951.3554 1171.0067 349.5381 16333.522 -3571.364 0 261500 -3571.422 -3571.422 -685.47136 -993.20276 -339.69529 -723.51603 -3571.422 0 261600 -3571.4238 -3571.4238 -182.05441 -47.162427 -224.88839 -274.11242 -3571.4238 0 261700 -3571.424 -3571.424 -33.696208 -16.799041 -47.333839 -36.955744 -3571.424 0 261800 -3571.424 -3571.424 -3.6774274 -8.3851822 -7.0844688 4.4373689 -3571.424 0 261900 -3571.424 -3571.424 -2.32817 -3.8743473 0.76173707 -3.8718998 -3571.424 0 262000 -3571.424 -3571.424 0.47266138 0.98568523 0.013450187 0.41884872 -3571.424 0 262100 -3571.424 -3571.424 0.053340836 -0.19779366 0.098260122 0.25955605 -3571.424 0 262200 -3571.424 -3571.424 -0.17164941 -0.21927998 -0.28836862 -0.0072996307 -3571.424 0 262285 -3571.424 -3571.424 -0.0057317646 -0.0097462031 -0.0037988327 -0.0036502579 -3571.424 0 Loop time of 2.40506 on 1 procs for 847 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 = -3571.36396229 -3571.42401152 -3571.42401152 Force two-norm initial, final = 18.0878 1.23456e-05 Force max component initial, final = 17.2556 1.02989e-05 Final line search alpha, max atom move = 1 1.02989e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6148 | 1.6148 | 1.6148 | 0.0 | 67.14 Neigh | 0.45497 | 0.45497 | 0.45497 | 0.0 | 18.92 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 4.52 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.04 Other | | 0.2254 | | | 9.37 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 = 266 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262285 -3570.0796 -3570.0796 6265.1844 -6075.7542 6952.1185 17919.189 -3570.0796 0 262300 -3570.1385 -3570.1385 237.63744 -1658.242 2556.1169 -184.96257 -3570.1385 0 262400 -3570.1524 -3570.1524 448.57824 1552.4994 -217.97406 11.209357 -3570.1524 0 262500 -3570.1526 -3570.1526 -0.79327647 10.795629 -20.173067 6.9976088 -3570.1526 0 262600 -3570.1526 -3570.1526 1.6739863 2.4995403 0.0057957065 2.5166228 -3570.1526 0 262700 -3570.1526 -3570.1526 -0.61025579 -5.9864562 1.3117407 2.8439481 -3570.1526 0 262800 -3570.1526 -3570.1526 -0.93874894 -0.84758244 0.078737625 -2.047402 -3570.1526 0 262900 -3570.1526 -3570.1526 -0.079663547 0.0053962461 -0.21022766 -0.034159228 -3570.1526 0 263000 -3570.1526 -3570.1526 0.014434353 0.023906855 0.021033456 -0.0016372513 -3570.1526 0 263100 -3570.1526 -3570.1526 8.4015614e-07 3.4899009e-06 7.1413701e-07 -1.6835695e-06 -3570.1526 0 263149 -3570.1526 -3570.1526 -1.4151931e-08 6.9948401e-07 2.3880786e-07 -9.8074767e-07 -3570.1526 0 Loop time of 2.22798 on 1 procs for 864 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 = -3570.07961765 -3570.15258703 -3570.15258703 Force two-norm initial, final = 22.0733 4.34623e-09 Force max component initial, final = 18.935 1.05651e-09 Final line search alpha, max atom move = 1 1.05651e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 70.32 Neigh | 0.3636 | 0.3636 | 0.3636 | 0.0 | 16.32 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 4.51 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.1962 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 226 Dangerous builds = 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 : 263149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263149 -3568.5812 -3568.5812 7269.4501 -5544.5802 6481.3669 20871.563 -3568.5812 0 263200 -3568.675 -3568.675 -247.84678 203.47644 -893.69622 -53.320557 -3568.675 0 263300 -3568.6784 -3568.6784 9.366502 66.938229 47.738855 -86.577578 -3568.6784 0 263400 -3568.6786 -3568.6786 51.905659 58.585735 76.760544 20.370699 -3568.6786 0 263500 -3568.6786 -3568.6786 -5.0696184 -1.8062122 -0.93381413 -12.468829 -3568.6786 0 263600 -3568.6786 -3568.6786 0.27927384 0.10506832 1.8521883 -1.1194351 -3568.6786 0 263700 -3568.6786 -3568.6786 0.037351441 -0.059086267 0.044343076 0.12679752 -3568.6786 0 263800 -3568.6786 -3568.6786 0.20661782 0.13373025 0.092081725 0.39404149 -3568.6786 0 263900 -3568.6786 -3568.6786 7.6889067e-05 -0.00059557154 0.00098941115 -0.00016317241 -3568.6786 0 264000 -3568.6786 -3568.6786 -1.2820722e-06 1.0642098e-07 -3.986869e-06 3.4231265e-08 -3568.6786 0 264095 -3568.6786 -3568.6786 3.7088365e-08 -4.8827778e-08 1.6775815e-07 -7.6652814e-09 -3568.6786 0 Loop time of 2.229 on 1 procs for 946 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 = -3568.58120498 -3568.67857467 -3568.67857467 Force two-norm initial, final = 24.7729 1.94643e-10 Force max component initial, final = 22.06 1.77344e-10 Final line search alpha, max atom move = 1 1.77344e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 69.76 Neigh | 0.34679 | 0.34679 | 0.34679 | 0.0 | 15.56 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 5.26 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.2088 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 285 Dangerous builds = 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 : 264095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264095 -3567.1289 -3567.1289 7363.3352 -4676.8244 5670.7949 21096.035 -3567.1289 0 264100 -3567.1878 -3567.1878 -15291.747 -19675.272 -7349.5359 -18850.432 -3567.1878 0 264200 -3567.2241 -3567.2241 -28.140157 -81.662897 450.87595 -453.63352 -3567.2241 0 264300 -3567.2245 -3567.2245 -33.190418 -69.501206 -27.924177 -2.1458698 -3567.2245 0 264400 -3567.2246 -3567.2246 1.4686507 4.2916886 2.612617 -2.4983534 -3567.2246 0 264500 -3567.2246 -3567.2246 -1.0044388 -2.5563146 1.4322579 -1.8892597 -3567.2246 0 264600 -3567.2246 -3567.2246 2.9061755 4.6570713 2.2968918 1.7645635 -3567.2246 0 264700 -3567.2246 -3567.2246 0.0059690634 1.1909588 -0.61933128 -0.55372029 -3567.2246 0 264800 -3567.2246 -3567.2246 -0.36166889 -0.56199116 -0.21922698 -0.30378852 -3567.2246 0 264900 -3567.2246 -3567.2246 0.47742162 0.862879 0.82224974 -0.25286388 -3567.2246 0 265000 -3567.2246 -3567.2246 0.022832448 0.057357126 -0.067165929 0.078306148 -3567.2246 0 265100 -3567.2246 -3567.2246 -0.0056323836 -0.030747449 0.013601582 0.00024871541 -3567.2246 0 265200 -3567.2246 -3567.2246 -3.5513835e-05 0.0027156551 -0.00045164758 -0.002370549 -3567.2246 0 265300 -3567.2246 -3567.2246 1.9576377e-07 -1.0562073e-05 9.4330665e-06 1.7162975e-06 -3567.2246 0 265400 -3567.2246 -3567.2246 -1.6704159e-07 1.6074035e-07 -4.9400282e-07 -1.678623e-07 -3567.2246 0 265409 -3567.2246 -3567.2246 1.3050429e-07 1.1203082e-07 9.8259618e-08 1.8122244e-07 -3567.2246 0 Loop time of 3.64539 on 1 procs for 1314 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 = -3567.12893228 -3567.22455423 -3567.22455423 Force two-norm initial, final = 24.5516 3.10919e-10 Force max component initial, final = 22.3037 1.91586e-10 Final line search alpha, max atom move = 1 1.91586e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6287 | 2.6287 | 2.6287 | 0.0 | 72.11 Neigh | 0.53841 | 0.53841 | 0.53841 | 0.0 | 14.77 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 3.12 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.04 Other | | 0.3628 | | | 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: 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 = 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 : 265409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265409 -3565.8527 -3565.8527 6592.786 -3752.2443 4750.9122 18779.69 -3565.8527 0 265500 -3565.9286 -3565.9286 201.92345 128.21567 74.182033 403.37265 -3565.9286 0 265600 -3565.9289 -3565.9289 4.6029852 10.354681 51.04429 -47.590015 -3565.9289 0 265700 -3565.9289 -3565.9289 3.6443753 7.9085846 -6.7537287 9.77827 -3565.9289 0 265800 -3565.9289 -3565.9289 -9.7817395 -20.565166 -0.83210905 -7.9479433 -3565.9289 0 265900 -3565.9289 -3565.9289 -0.073221994 -0.97454537 0.062544423 0.69233497 -3565.9289 0 265996 -3565.9289 -3565.9289 0.12563994 0.22425064 0.2583845 -0.10571532 -3565.9289 0 Loop time of 1.34182 on 1 procs for 587 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 = -3565.85265261 -3565.92886428 -3565.92886428 Force two-norm initial, final = 21.7017 0.000379704 Force max component initial, final = 19.8605 0.000273315 Final line search alpha, max atom move = 1 0.000273315 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88283 | 0.88283 | 0.88283 | 0.0 | 65.79 Neigh | 0.28896 | 0.28896 | 0.28896 | 0.0 | 21.53 Comm | 0.060575 | 0.060575 | 0.060575 | 0.0 | 4.51 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.1087 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 219 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265996 -3564.8179 -3564.8179 5502.7658 -2763.3146 3747.6188 15523.993 -3564.8179 0 266000 -3564.8316 -3564.8316 -11938.873 -19464.626 -19038.329 2686.3349 -3564.8316 0 266100 -3564.8693 -3564.8693 100.91918 635.99104 398.49099 -731.7245 -3564.8693 0 266200 -3564.8695 -3564.8695 32.067085 61.997951 1.9485403 32.254762 -3564.8695 0 266300 -3564.8695 -3564.8695 -8.8757747 -23.929162 -8.8396299 6.141468 -3564.8695 0 266400 -3564.8695 -3564.8695 1.1836976 4.0895375 -2.6249107 2.0864661 -3564.8695 0 266500 -3564.8695 -3564.8695 -0.62891456 -0.21735212 -0.99818293 -0.67120862 -3564.8695 0 266600 -3564.8695 -3564.8695 -0.55351566 -0.20467651 -0.93101503 -0.52485544 -3564.8695 0 266700 -3564.8695 -3564.8695 0.73030868 1.4107783 -1.3147629 2.0949106 -3564.8695 0 266800 -3564.8695 -3564.8695 -0.0059827738 0.026113448 0.0030119077 -0.047073677 -3564.8695 0 266900 -3564.8695 -3564.8695 8.8924738e-05 0.00036199081 0.00038886357 -0.00048408016 -3564.8695 0 267000 -3564.8695 -3564.8695 3.9181596e-05 4.5852619e-05 3.0761909e-05 4.0930259e-05 -3564.8695 0 267100 -3564.8695 -3564.8695 -3.7405987e-07 9.0652015e-07 5.9886046e-07 -2.6275602e-06 -3564.8695 0 267196 -3564.8695 -3564.8695 -2.6240415e-07 -3.1680558e-07 -2.6827348e-07 -2.0213339e-07 -3564.8695 0 Loop time of 3.06548 on 1 procs for 1200 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 = -3564.81793648 -3564.86949674 -3564.86949674 Force two-norm initial, final = 17.8177 6.04211e-10 Force max component initial, final = 16.4218 3.35222e-10 Final line search alpha, max atom move = 1 3.35222e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2254 | 2.2254 | 2.2254 | 0.0 | 72.59 Neigh | 0.42065 | 0.42065 | 0.42065 | 0.0 | 13.72 Comm | 0.17917 | 0.17917 | 0.17917 | 0.0 | 5.84 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.05 Other | | 0.2385 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 243 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267196 -3564.0609 -3564.0609 3969.6067 -2104.5271 2664.858 11348.489 -3564.0609 0 267200 -3564.0684 -3564.0684 -9035.133 -14538.56 -14254.288 1687.4488 -3564.0684 0 267300 -3564.0887 -3564.0887 -260.88875 226.22177 -532.94097 -475.94705 -3564.0887 0 267400 -3564.0889 -3564.0889 5.62539 5.8443184 6.027708 5.0041437 -3564.0889 0 267500 -3564.089 -3564.089 -3.6669579 -4.4112162 -2.7724374 -3.8172202 -3564.089 0 267600 -3564.089 -3564.089 0.77896477 -0.73588211 8.3879396 -5.3151632 -3564.089 0 267700 -3564.089 -3564.089 3.0699778 2.6421228 4.6606618 1.9071488 -3564.089 0 267800 -3564.089 -3564.089 0.10554235 -0.014997418 0.14695392 0.18467055 -3564.089 0 267854 -3564.089 -3564.089 0.021554435 0.0054413597 0.012727429 0.046494517 -3564.089 0 Loop time of 1.98175 on 1 procs for 658 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 = -3564.06092268 -3564.08895487 -3564.08895487 Force two-norm initial, final = 13.0261 5.15912e-05 Force max component initial, final = 12.0076 4.91939e-05 Final line search alpha, max atom move = 1 4.91939e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 59.70 Neigh | 0.57259 | 0.57259 | 0.57259 | 0.0 | 28.89 Comm | 0.085518 | 0.085518 | 0.085518 | 0.0 | 4.32 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.1396 | | | 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: 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 = 274 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267854 -3563.595 -3563.595 2401.8046 -1322.4745 1547.6215 6980.2668 -3563.595 0 267900 -3563.6052 -3563.6052 204.56726 813.17497 -310.18291 110.70971 -3563.6052 0 268000 -3563.6057 -3563.6057 -2.4087826 2.3557181 -38.910597 29.328532 -3563.6057 0 268100 -3563.6057 -3563.6057 -7.2552707 -14.138362 -2.487662 -5.139788 -3563.6057 0 268200 -3563.6057 -3563.6057 0.63043916 4.0391951 -3.2127274 1.0648498 -3563.6057 0 268300 -3563.6057 -3563.6057 -0.30612438 -0.17068908 -0.28206114 -0.46562293 -3563.6057 0 268400 -3563.6057 -3563.6057 -0.16423641 -0.38860778 0.037073113 -0.14117457 -3563.6057 0 268500 -3563.6057 -3563.6057 -0.083636817 -0.0036325171 -0.083767569 -0.16351037 -3563.6057 0 268600 -3563.6057 -3563.6057 -0.0039667349 0.004506144 -0.010696708 -0.0057096406 -3563.6057 0 268662 -3563.6057 -3563.6057 0.00047462241 -6.8693517e-05 0.00067869818 0.00081386255 -3563.6057 0 Loop time of 2.2016 on 1 procs for 808 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 = -3563.59497506 -3563.60574378 -3563.60574378 Force two-norm initial, final = 7.99738 1.16661e-06 Force max component initial, final = 7.38689 8.61264e-07 Final line search alpha, max atom move = 1 8.61264e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5931 | 1.5931 | 1.5931 | 0.0 | 72.36 Neigh | 0.27605 | 0.27605 | 0.27605 | 0.0 | 12.54 Comm | 0.13012 | 0.13012 | 0.13012 | 0.0 | 5.91 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.04 Other | | 0.2011 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 268662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268662 -3563.4267 -3563.4267 894.71225 -464.22637 571.68318 2576.6799 -3563.4267 0 268700 -3563.4281 -3563.4281 -27.837482 -100.16966 39.237223 -22.580005 -3563.4281 0 268800 -3563.4282 -3563.4282 -14.209713 -22.257717 10.577379 -30.948801 -3563.4282 0 268900 -3563.4282 -3563.4282 0.5198708 4.9860617 6.7308454 -10.157295 -3563.4282 0 269000 -3563.4282 -3563.4282 -1.5289367 -1.3313884 -1.9229402 -1.3324814 -3563.4282 0 269100 -3563.4282 -3563.4282 0.23598547 0.23158073 -0.40486472 0.8812404 -3563.4282 0 269200 -3563.4282 -3563.4282 -0.1587322 -0.40810218 0.0069245085 -0.075018939 -3563.4282 0 269234 -3563.4282 -3563.4282 0.046736327 -0.25774918 -0.079784889 0.47774305 -3563.4282 0 Loop time of 1.19909 on 1 procs for 572 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 = -3563.42666942 -3563.42816587 -3563.42816587 Force two-norm initial, final = 2.94854 0.000590252 Force max component initial, final = 2.72707 0.000505625 Final line search alpha, max atom move = 1 0.000505625 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93531 | 0.93531 | 0.93531 | 0.0 | 78.00 Neigh | 0.12108 | 0.12108 | 0.12108 | 0.0 | 10.10 Comm | 0.041005 | 0.041005 | 0.041005 | 0.0 | 3.42 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.05 Other | | 0.1009 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 100 Dangerous builds = 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 : 269234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269234 -3563.5556 -3563.5556 -697.47322 221.33335 -420.783 -1892.97 -3563.5556 0 269300 -3563.5563 -3563.5563 0.68280192 -11.124933 14.038929 -0.86559047 -3563.5563 0 269400 -3563.5563 -3563.5563 9.0978614 16.631747 -16.982602 27.64444 -3563.5563 0 269500 -3563.5563 -3563.5563 -0.060780824 0.70279196 -0.42105785 -0.46407658 -3563.5563 0 269600 -3563.5563 -3563.5563 0.24952734 0.28634153 0.3588549 0.1033856 -3563.5563 0 269700 -3563.5563 -3563.5563 0.0060849834 0.0045405305 0.0018826944 0.011831725 -3563.5563 0 269800 -3563.5563 -3563.5563 0.00050566179 0.0018890223 -0.00040316129 3.1124335e-05 -3563.5563 0 269900 -3563.5563 -3563.5563 0.00010777688 0.00015506076 0.00014732047 2.0949426e-05 -3563.5563 0 269935 -3563.5563 -3563.5563 -4.9496718e-06 -9.4907605e-06 -1.4540028e-05 9.1817732e-06 -3563.5563 0 Loop time of 1.32779 on 1 procs for 701 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 = -3563.55557574 -3563.55631822 -3563.55631822 Force two-norm initial, final = 2.13789 2.13324e-08 Force max component initial, final = 2.00353 1.53888e-08 Final line search alpha, max atom move = 1 1.53888e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94653 | 0.94653 | 0.94653 | 0.0 | 71.29 Neigh | 0.20176 | 0.20176 | 0.20176 | 0.0 | 15.20 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 5.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1101 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269935 -3563.9826 -3563.9826 -1917.5634 1202.0583 -1116.2124 -5838.5362 -3563.9826 0 270000 -3563.9906 -3563.9906 249.99332 -1.2570684 273.97724 477.25979 -3563.9906 0 270100 -3563.9907 -3563.9907 -1.249411 -4.9805001 -6.7973355 8.0296025 -3563.9907 0 270200 -3563.9907 -3563.9907 0.77765652 -7.8947446 -0.29433018 10.522044 -3563.9907 0 270300 -3563.9907 -3563.9907 0.22584783 0.27941848 0.85588621 -0.45776119 -3563.9907 0 270400 -3563.9907 -3563.9907 -0.20264763 -1.0503287 0.027294763 0.41509109 -3563.9907 0 270500 -3563.9907 -3563.9907 0.39981862 0.60895556 0.2151446 0.3753557 -3563.9907 0 270600 -3563.9907 -3563.9907 0.45916702 0.17755087 0.56980384 0.63014636 -3563.9907 0 270606 -3563.9907 -3563.9907 0.1427104 0.33727707 -0.25807935 0.34893346 -3563.9907 0 Loop time of 1.66985 on 1 procs for 671 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 = -3563.98264109 -3563.99073145 -3563.99073145 Force two-norm initial, final = 6.67897 0.000783685 Force max component initial, final = 6.17935 0.000369307 Final line search alpha, max atom move = 1 0.000369307 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 73.34 Neigh | 0.26635 | 0.26635 | 0.26635 | 0.0 | 15.95 Comm | 0.058606 | 0.058606 | 0.058606 | 0.0 | 3.51 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.04 Other | | 0.1194 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 270606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270606 -3564.7034 -3564.7034 -3523.6526 1909.008 -2405.376 -10074.59 -3564.7034 0 270700 -3564.7269 -3564.7269 68.268869 155.13474 -22.165658 71.837528 -3564.7269 0 270800 -3564.7269 -3564.7269 -3.1990355 7.5085184 -10.073629 -7.0319955 -3564.7269 0 270900 -3564.7269 -3564.7269 3.0677019 3.0235802 3.8868842 2.2926413 -3564.7269 0 271000 -3564.7269 -3564.7269 1.0850304 2.2603522 0.27935795 0.71538117 -3564.7269 0 271100 -3564.7269 -3564.7269 -0.57208909 -1.158002 -0.69068686 0.13242162 -3564.7269 0 271200 -3564.7269 -3564.7269 -0.15634425 -0.6733209 0.73347513 -0.52918699 -3564.7269 0 271202 -3564.7269 -3564.7269 -0.43372957 -0.1547304 -1.3826624 0.23620412 -3564.7269 0 Loop time of 1.23306 on 1 procs for 596 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 = -3564.70340152 -3564.72691753 -3564.72691753 Force two-norm initial, final = 11.5684 0.00169518 Force max component initial, final = 10.6617 0.00146304 Final line search alpha, max atom move = 1 0.00146304 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87209 | 0.87209 | 0.87209 | 0.0 | 70.73 Neigh | 0.21729 | 0.21729 | 0.21729 | 0.0 | 17.62 Comm | 0.043478 | 0.043478 | 0.043478 | 0.0 | 3.53 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.05 Other | | 0.09941 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 190 Dangerous builds = 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 : 271202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271202 -3565.7006 -3565.7006 -4724.3292 2535.9436 -3159.6209 -13549.31 -3565.7006 0 271300 -3565.7445 -3565.7445 66.574823 -7.1750954 399.41373 -192.51417 -3565.7445 0 271400 -3565.7447 -3565.7447 6.4029578 8.1041706 3.9120873 7.1926154 -3565.7447 0 271500 -3565.7447 -3565.7447 -1.9763381 3.8283008 -2.8383316 -6.9189835 -3565.7447 0 271600 -3565.7447 -3565.7447 -0.7624093 -0.88255146 -0.25315634 -1.1515201 -3565.7447 0 271700 -3565.7447 -3565.7447 -0.77586282 -1.7053345 2.2135372 -2.8357911 -3565.7447 0 271800 -3565.7447 -3565.7447 0.0070773363 0.31963895 -0.099132199 -0.19927474 -3565.7447 0 271900 -3565.7447 -3565.7447 -0.010254001 -0.018228034 -0.014514618 0.0019806493 -3565.7447 0 272000 -3565.7447 -3565.7447 3.0250677e-06 -3.9623754e-05 -7.2145735e-06 5.5913531e-05 -3565.7447 0 272090 -3565.7447 -3565.7447 -1.8150921e-08 -6.1677806e-09 -7.9561158e-09 -4.0328865e-08 -3565.7447 0 Loop time of 1.80616 on 1 procs for 888 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 = -3565.70064246 -3565.74473105 -3565.74473105 Force two-norm initial, final = 15.5502 5.8726e-11 Force max component initial, final = 14.3367 4.26735e-11 Final line search alpha, max atom move = 1 4.26735e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 69.75 Neigh | 0.28135 | 0.28135 | 0.28135 | 0.0 | 15.58 Comm | 0.061271 | 0.061271 | 0.061271 | 0.0 | 3.39 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.05 Other | | 0.2027 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 222 Dangerous builds = 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 : 272090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272090 -3566.9409 -3566.9409 -5767.3786 3264.605 -4049.7262 -16517.015 -3566.9409 0 272100 -3566.9949 -3566.9949 955.85942 2840.2881 -2239.6867 2266.9769 -3566.9949 0 272200 -3567.0075 -3567.0075 -161.77379 -79.726568 -106.12047 -299.47433 -3567.0075 0 272300 -3567.0079 -3567.0079 -17.144172 -33.925604 30.444497 -47.951409 -3567.0079 0 272400 -3567.0079 -3567.0079 2.1999812 3.8356828 1.0579939 1.7062669 -3567.0079 0 272500 -3567.0079 -3567.0079 3.6359361 1.3158038 3.6618376 5.930167 -3567.0079 0 272600 -3567.0079 -3567.0079 0.085139248 0.041362786 -0.22755108 0.44160604 -3567.0079 0 272700 -3567.0079 -3567.0079 0.044242783 -0.13110977 0.24415789 0.01968023 -3567.0079 0 272800 -3567.0079 -3567.0079 0.036807759 0.020642313 0.059493124 0.03028784 -3567.0079 0 272900 -3567.0079 -3567.0079 -9.8614578e-05 -3.7910322e-05 -0.00016791838 -9.0015036e-05 -3567.0079 0 273000 -3567.0079 -3567.0079 1.2093167e-06 7.6234243e-07 1.2706763e-06 1.5949315e-06 -3567.0079 0 273082 -3567.0079 -3567.0079 -3.5325414e-08 -1.1056351e-07 3.5508126e-08 -3.092086e-08 -3567.0079 0 Loop time of 2.2071 on 1 procs for 992 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 = -3566.94088715 -3567.00793069 -3567.00793069 Force two-norm initial, final = 19.0398 2.77633e-10 Force max component initial, final = 17.4731 1.16924e-10 Final line search alpha, max atom move = 1 1.16924e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5892 | 1.5892 | 1.5892 | 0.0 | 72.00 Neigh | 0.32699 | 0.32699 | 0.32699 | 0.0 | 14.82 Comm | 0.068352 | 0.068352 | 0.068352 | 0.0 | 3.10 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.05 Other | | 0.2213 | | | 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: 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 = 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 : 273082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273082 -3568.3629 -3568.3629 -6498.2121 3923.9064 -4913.2643 -18505.278 -3568.3629 0 273100 -3568.4369 -3568.4369 164.66381 -411.62982 1539.5903 -633.96903 -3568.4369 0 273200 -3568.4491 -3568.4491 -157.51499 87.318047 -62.474762 -497.38825 -3568.4491 0 273300 -3568.4493 -3568.4493 -6.494146 -14.663198 0.5050842 -5.3243244 -3568.4493 0 273400 -3568.4493 -3568.4493 8.6686527 4.4855577 4.9510159 16.569385 -3568.4493 0 273500 -3568.4493 -3568.4493 -0.81877493 2.4404979 -0.2238074 -4.6730152 -3568.4493 0 273600 -3568.4493 -3568.4493 0.0013867949 0.0050715627 5.5941008e-05 -0.00096711909 -3568.4493 0 273700 -3568.4493 -3568.4493 0.0013307471 0.0011028208 0.0015610292 0.0013283914 -3568.4493 0 273726 -3568.4493 -3568.4493 -8.4084618e-05 -0.00045200687 -0.00044121579 0.00064096881 -3568.4493 0 Loop time of 1.70542 on 1 procs for 644 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 = -3568.3629372 -3568.449319 -3568.449319 Force two-norm initial, final = 21.484 9.66092e-07 Force max component initial, final = 19.5713 6.77926e-07 Final line search alpha, max atom move = 1 6.77926e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 64.71 Neigh | 0.38572 | 0.38572 | 0.38572 | 0.0 | 22.62 Comm | 0.063187 | 0.063187 | 0.063187 | 0.0 | 3.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.152 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 246 Dangerous builds = 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 : 273726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273726 -3569.8493 -3569.8493 -6611.7115 4716.2533 -5648.585 -18902.803 -3569.8493 0 273800 -3569.9379 -3569.9379 -552.51207 -778.65722 207.0568 -1085.9358 -3569.9379 0 273900 -3569.9404 -3569.9404 -32.066011 79.861457 210.01799 -386.07748 -3569.9404 0 274000 -3569.9405 -3569.9405 7.6918767 9.049453 15.734913 -1.7087356 -3569.9405 0 274100 -3569.9405 -3569.9405 6.6135212 19.75277 8.0825799 -7.9947866 -3569.9405 0 274200 -3569.9405 -3569.9405 0.34239268 3.7691052 -0.32301316 -2.418914 -3569.9405 0 274300 -3569.9405 -3569.9405 0.31172301 0.32657187 0.3090985 0.29949867 -3569.9405 0 274400 -3569.9405 -3569.9405 0.15839229 0.099260883 0.14651482 0.22940117 -3569.9405 0 274500 -3569.9405 -3569.9405 -0.014737179 -0.029691885 0.076457043 -0.090976695 -3569.9405 0 274600 -3569.9405 -3569.9405 -0.00056116243 -6.0291122e-05 -0.00047864111 -0.0011445551 -3569.9405 0 274700 -3569.9405 -3569.9405 -5.8898071e-05 -4.8998308e-05 -9.6810077e-05 -3.0885827e-05 -3569.9405 0 274726 -3569.9405 -3569.9405 -2.5090476e-06 3.8284685e-06 -6.9415328e-07 -1.0661458e-05 -3569.9405 0 Loop time of 3.22085 on 1 procs for 1000 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 = -3569.84934526 -3569.94052815 -3569.94052815 Force two-norm initial, final = 22.2791 1.20646e-08 Force max component initial, final = 19.9859 1.1273e-08 Final line search alpha, max atom move = 1 1.1273e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.208 | 2.208 | 2.208 | 0.0 | 68.55 Neigh | 0.61897 | 0.61897 | 0.61897 | 0.0 | 19.22 Comm | 0.090206 | 0.090206 | 0.090206 | 0.0 | 2.80 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.03 Other | | 0.3023 | | | 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: 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 = 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 : 274726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274726 -3571.2006 -3571.2006 -5847.5414 5439.1247 -6129.7893 -16851.96 -3571.2006 0 274800 -3571.2733 -3571.2733 152.54841 213.90337 -9.0463244 252.78818 -3571.2733 0 274900 -3571.2746 -3571.2746 -3.9307183 -1.412397 -11.542044 1.162286 -3571.2746 0 275000 -3571.2746 -3571.2746 -5.6320387 -8.3106844 3.2843029 -11.869735 -3571.2746 0 275100 -3571.2746 -3571.2746 1.2142947 1.0502414 -3.2875445 5.8801871 -3571.2746 0 275200 -3571.2746 -3571.2746 -0.23859948 0.16428587 -2.0366923 1.156608 -3571.2746 0 275300 -3571.2746 -3571.2746 0.0024876855 -0.10682526 0.054349416 0.0599389 -3571.2746 0 275400 -3571.2746 -3571.2746 -0.051004366 0.037148057 -0.13074066 -0.059420501 -3571.2746 0 275500 -3571.2746 -3571.2746 0.0037891501 0.0065004409 0.0070013733 -0.002134364 -3571.2746 0 275504 -3571.2746 -3571.2746 0.00026550629 0.00036362971 0.00035247713 8.0412021e-05 -3571.2746 0 Loop time of 1.66641 on 1 procs for 778 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 = -3571.20064073 -3571.27460976 -3571.27460976 Force two-norm initial, final = 20.5364 7.56122e-07 Force max component initial, final = 17.8124 3.84183e-07 Final line search alpha, max atom move = 1 3.84183e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 72.34 Neigh | 0.24861 | 0.24861 | 0.24861 | 0.0 | 14.92 Comm | 0.05666 | 0.05666 | 0.05666 | 0.0 | 3.40 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1545 | | | 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: 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 = 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 : 275504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275504 -3572.1294 -3572.1294 -3831.6421 5968.9915 -6318.1786 -11145.739 -3572.1294 0 275600 -3572.1629 -3572.1629 36.061751 48.893495 -76.661194 135.95295 -3572.1629 0 275700 -3572.1634 -3572.1634 22.307948 8.7497523 11.420414 46.753679 -3572.1634 0 275800 -3572.1634 -3572.1634 2.204329 2.1239299 2.1557166 2.3333404 -3572.1634 0 275900 -3572.1634 -3572.1634 -0.44049839 -0.16687899 -2.5881981 1.433582 -3572.1634 0 276000 -3572.1634 -3572.1634 0.05147292 0.13809572 0.073300963 -0.056977927 -3572.1634 0 276100 -3572.1634 -3572.1634 0.09100368 0.20867527 0.1961216 -0.13178583 -3572.1634 0 276200 -3572.1634 -3572.1634 -0.090979033 -0.20454859 0.2007739 -0.26916241 -3572.1634 0 276300 -3572.1634 -3572.1634 -0.0014357083 -0.0061819297 -0.0034362425 0.0053110475 -3572.1634 0 276400 -3572.1634 -3572.1634 -9.7279471e-05 3.3133046e-05 -0.00027158184 -5.3389618e-05 -3572.1634 0 276500 -3572.1634 -3572.1634 -0.00012777626 -0.00020422537 -9.2329934e-05 -8.6773475e-05 -3572.1634 0 276600 -3572.1634 -3572.1634 -7.2213589e-07 1.9465904e-07 -6.3076991e-08 -2.2979897e-06 -3572.1634 0 276687 -3572.1634 -3572.1634 9.5171835e-08 1.9763315e-07 -2.2838064e-08 1.1072041e-07 -3572.1634 0 Loop time of 2.78023 on 1 procs for 1183 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 = -3572.12942943 -3572.16337715 -3572.16337715 Force two-norm initial, final = 15.3867 3.19918e-10 Force max component initial, final = 11.778 2.08767e-10 Final line search alpha, max atom move = 1 2.08767e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.19 | 2.19 | 2.19 | 0.0 | 78.77 Neigh | 0.25119 | 0.25119 | 0.25119 | 0.0 | 9.03 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 4.52 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.04 Other | | 0.2119 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 276687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276687 -3572.2953 -3572.2953 -525.64498 6311.838 -5926.4399 -1962.333 -3572.2953 0 276700 -3572.2973 -3572.2973 73.673338 -83.927038 -1.2501566 306.19721 -3572.2973 0 276800 -3572.2975 -3572.2975 13.145727 -24.130732 47.05894 16.508974 -3572.2975 0 276900 -3572.2975 -3572.2975 -0.72235635 -0.15471423 -1.3052232 -0.70713156 -3572.2975 0 277000 -3572.2975 -3572.2975 0.62646903 -0.56415476 1.0739857 1.3695761 -3572.2975 0 277100 -3572.2975 -3572.2975 0.1028335 0.15880692 0.31332349 -0.16362992 -3572.2975 0 277200 -3572.2975 -3572.2975 -0.0034851883 0.03848556 0.0027566362 -0.051697761 -3572.2975 0 277300 -3572.2975 -3572.2975 -0.008307575 -0.073310599 -0.025687442 0.074075316 -3572.2975 0 277400 -3572.2975 -3572.2975 0.087538331 0.24962824 -0.10416988 0.11715663 -3572.2975 0 277500 -3572.2975 -3572.2975 -0.0042325528 0.001548083 -0.0068108593 -0.007434882 -3572.2975 0 277600 -3572.2975 -3572.2975 -0.00013539286 -8.7218795e-05 -0.00017942617 -0.00013953363 -3572.2975 0 277700 -3572.2975 -3572.2975 -3.1628337e-05 -4.6905296e-05 -1.365654e-05 -3.4323174e-05 -3572.2975 0 277800 -3572.2975 -3572.2975 2.1431073e-06 3.324666e-06 1.3980021e-06 1.7066539e-06 -3572.2975 0 277855 -3572.2975 -3572.2975 -3.8654005e-08 -7.1965887e-08 -1.5043205e-07 1.0643592e-07 -3572.2975 0 Loop time of 2.90685 on 1 procs for 1168 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 = -3572.29531483 -3572.29745913 -3572.29745913 Force two-norm initial, final = 9.40169 3.32779e-10 Force max component initial, final = 6.66886 1.58965e-10 Final line search alpha, max atom move = 1 1.58965e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2988 | 2.2988 | 2.2988 | 0.0 | 79.08 Neigh | 0.18859 | 0.18859 | 0.18859 | 0.0 | 6.49 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 4.01 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.05 Other | | 0.3011 | | | 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: 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 : 277855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277855 -3571.459 -3571.459 3960.7288 6113.4319 -4917.5829 10686.337 -3571.459 0 277900 -3571.4852 -3571.4852 39.878195 38.037185 -130.26546 211.86287 -3571.4852 0 278000 -3571.4864 -3571.4864 117.27301 142.89881 -4.4098324 213.33004 -3571.4864 0 278100 -3571.4864 -3571.4864 -31.945892 -13.868164 -33.337009 -48.632504 -3571.4864 0 278200 -3571.4864 -3571.4864 1.4711506 1.4937097 1.3764662 1.543276 -3571.4864 0 278300 -3571.4864 -3571.4864 -0.23151902 -1.1148315 -1.6303435 2.050618 -3571.4864 0 278400 -3571.4864 -3571.4864 -0.42946907 1.5160436 0.74716171 -3.5516125 -3571.4864 0 278462 -3571.4864 -3571.4864 0.2336323 0.053522611 0.34088386 0.30649042 -3571.4864 0 Loop time of 1.46693 on 1 procs for 607 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 = -3571.45900124 -3571.48642284 -3571.48642284 Force two-norm initial, final = 14.4341 0.000608259 Force max component initial, final = 11.2906 0.000360263 Final line search alpha, max atom move = 1 0.000360263 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94779 | 0.94779 | 0.94779 | 0.0 | 64.61 Neigh | 0.34236 | 0.34236 | 0.34236 | 0.0 | 23.34 Comm | 0.052702 | 0.052702 | 0.052702 | 0.0 | 3.59 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.1232 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 260 Dangerous builds = 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 : 278462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278462 -3569.6554 -3569.6554 8545.2624 5224.0702 -3507.4717 23919.189 -3569.6554 0 278500 -3569.7755 -3569.7755 -822.25029 -1757.7581 -734.53 25.537261 -3569.7755 0 278600 -3569.7821 -3569.7821 -73.414149 -78.815494 -47.472395 -93.954559 -3569.7821 0 278700 -3569.7822 -3569.7822 6.5339905 5.4798817 6.8320512 7.2900386 -3569.7822 0 278800 -3569.7822 -3569.7822 -1.9081 -4.0609282 -3.2450356 1.581664 -3569.7822 0 278900 -3569.7822 -3569.7822 -3.1768699 -1.9559793 -5.6067074 -1.9679229 -3569.7822 0 279000 -3569.7822 -3569.7822 0.35961617 -0.54121392 0.10727132 1.5127911 -3569.7822 0 279100 -3569.7822 -3569.7822 0.039435151 0.021449106 0.13405025 -0.037193907 -3569.7822 0 279200 -3569.7822 -3569.7822 2.4494746e-05 8.8647504e-05 -8.1035411e-05 6.5872144e-05 -3569.7822 0 279300 -3569.7822 -3569.7822 -4.9233824e-07 -3.3691007e-07 -6.9916091e-07 -4.4094373e-07 -3569.7822 0 279312 -3569.7822 -3569.7822 -3.6708847e-07 -5.2271081e-07 8.7233774e-08 -6.6578838e-07 -3569.7822 0 Loop time of 2.16556 on 1 procs for 850 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 = -3569.6554176 -3569.78217894 -3569.78217894 Force two-norm initial, final = 27.2656 1.17365e-09 Force max component initial, final = 25.2754 7.03482e-10 Final line search alpha, max atom move = 1 7.03482e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5747 | 1.5747 | 1.5747 | 0.0 | 72.72 Neigh | 0.29944 | 0.29944 | 0.29944 | 0.0 | 13.83 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 5.56 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Other | | 0.1698 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 279312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279312 -3567.2046 -3567.2046 12157.458 3914.1106 -2039.3607 34597.624 -3567.2046 0 279400 -3567.4506 -3567.4506 -920.9247 -595.18582 -721.41728 -1446.171 -3567.4506 0 279500 -3567.4543 -3567.4543 12.407457 27.722799 18.820851 -9.3212804 -3567.4543 0 279600 -3567.4544 -3567.4544 13.581347 24.983145 3.4759137 12.284982 -3567.4544 0 279700 -3567.4544 -3567.4544 -4.8435122 15.25622 -5.3808694 -24.405887 -3567.4544 0 279800 -3567.4544 -3567.4544 -0.54960608 -0.63329744 -0.45272565 -0.56279514 -3567.4544 0 279900 -3567.4544 -3567.4544 -0.35071218 -0.35762761 -0.19166264 -0.50284628 -3567.4544 0 280000 -3567.4544 -3567.4544 -0.08731921 0.17662897 -0.40872241 -0.029864192 -3567.4544 0 280100 -3567.4544 -3567.4544 0.004631065 0.0046837245 0.0038622811 0.0053471893 -3567.4544 0 280200 -3567.4544 -3567.4544 0.00016967104 7.9466889e-05 0.00015669262 0.00027285361 -3567.4544 0 280300 -3567.4544 -3567.4544 5.2569588e-07 4.6885663e-06 -2.6804547e-06 -4.3102397e-07 -3567.4544 0 280348 -3567.4544 -3567.4544 -8.2878337e-07 -6.1988328e-07 -6.8080545e-07 -1.1856614e-06 -3567.4544 0 Loop time of 3.19532 on 1 procs for 1036 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 = -3567.20459 -3567.45436403 -3567.45436403 Force two-norm initial, final = 38.501 1.75351e-09 Force max component initial, final = 36.5709 1.25317e-09 Final line search alpha, max atom move = 1 1.25317e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1639 | 2.1639 | 2.1639 | 0.0 | 67.72 Neigh | 0.68637 | 0.68637 | 0.68637 | 0.0 | 21.48 Comm | 0.074641 | 0.074641 | 0.074641 | 0.0 | 2.34 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Other | | 0.269 | | | 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: 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 = 261 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280348 -3564.5061 -3564.5061 13825.004 2034.5658 -1050.3509 40490.797 -3564.5061 0 280400 -3564.8205 -3564.8205 363.10308 -681.53498 593.46248 1177.3818 -3564.8205 0 280500 -3564.8339 -3564.8339 331.45527 305.07596 177.54724 511.7426 -3564.8339 0 280600 -3564.8345 -3564.8345 -51.118433 -94.684327 -103.44758 44.776608 -3564.8345 0 280700 -3564.8345 -3564.8345 7.0038409 -9.2176593 16.678674 13.550507 -3564.8345 0 280800 -3564.8345 -3564.8345 1.0655737 0.537466 1.2580925 1.4011627 -3564.8345 0 280900 -3564.8345 -3564.8345 0.23697647 -0.27864256 0.59681875 0.39275324 -3564.8345 0 280929 -3564.8345 -3564.8345 -0.15653355 -0.37841084 -0.098297965 0.0071081488 -3564.8345 0 Loop time of 1.21574 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.50605291 -3564.83449385 -3564.83449385 Force two-norm initial, final = 44.7744 0.000415634 Force max component initial, final = 42.82 0.000400438 Final line search alpha, max atom move = 1 0.000400438 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76072 | 0.76072 | 0.76072 | 0.0 | 62.57 Neigh | 0.30911 | 0.30911 | 0.30911 | 0.0 | 25.43 Comm | 0.051227 | 0.051227 | 0.051227 | 0.0 | 4.21 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.09395 | | | 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: 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 = 284 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 : 280929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280929 -3561.8505 -3561.8505 14119.432 439.85318 -305.47586 42223.918 -3561.8505 0 281000 -3562.1902 -3562.1902 -426.69463 -252.13192 -564.56581 -463.38617 -3562.1902 0 281100 -3562.1969 -3562.1969 -146.44549 -166.31961 -56.797636 -216.21923 -3562.1969 0 281200 -3562.197 -3562.197 1.074014 -23.534448 -32.803037 59.559527 -3562.197 0 281300 -3562.197 -3562.197 -3.415762 -2.1579286 -3.2531974 -4.83616 -3562.197 0 281400 -3562.1971 -3562.1971 -0.93901054 -1.3669441 -0.687834 -0.76225353 -3562.1971 0 281500 -3562.1971 -3562.1971 0.37682933 0.32514186 1.2085814 -0.40323527 -3562.1971 0 281600 -3562.1971 -3562.1971 -2.6589554 -1.408701 -3.4306602 -3.1375049 -3562.1971 0 281700 -3562.1971 -3562.1971 -0.12393828 -1.4879677 0.96395865 0.15219423 -3562.1971 0 281800 -3562.1971 -3562.1971 -0.020386265 -0.044017317 0.00025490871 -0.017396387 -3562.1971 0 281885 -3562.1971 -3562.1971 0.063888407 0.074356667 0.079250012 0.038058542 -3562.1971 0 Loop time of 2.74668 on 1 procs for 956 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 = -3561.85051272 -3562.19705106 -3562.19705106 Force two-norm initial, final = 46.5913 0.000136482 Force max component initial, final = 44.6767 8.38968e-05 Final line search alpha, max atom move = 1 8.38968e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 70.28 Neigh | 0.42885 | 0.42885 | 0.42885 | 0.0 | 15.61 Comm | 0.13166 | 0.13166 | 0.13166 | 0.0 | 4.79 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.04 Other | | 0.2547 | | | 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: 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 = 290 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281885 -3559.3972 -3559.3972 13491.317 -607.16492 230.37722 40850.739 -3559.3972 0 281900 -3559.6711 -3559.6711 -1447.5935 5705.2007 -10166.842 118.86043 -3559.6711 0 282000 -3559.7152 -3559.7152 -98.418255 -126.43785 -132.17059 -36.646325 -3559.7152 0 282100 -3559.7164 -3559.7164 -97.653254 -46.910009 -46.000198 -200.04955 -3559.7164 0 282200 -3559.7165 -3559.7165 -5.7985811 0.82589793 -13.411368 -4.8102734 -3559.7165 0 282300 -3559.7165 -3559.7165 1.6252896 0.83544193 0.16373062 3.8766963 -3559.7165 0 282400 -3559.7165 -3559.7165 0.13180492 0.30014023 0.090830387 0.0044441571 -3559.7165 0 282500 -3559.7165 -3559.7165 0.10535542 -0.023072266 0.13361824 0.20552029 -3559.7165 0 282600 -3559.7165 -3559.7165 0.15021071 0.078553269 0.12040423 0.25167464 -3559.7165 0 282700 -3559.7165 -3559.7165 1.7337423e-05 0.00063174141 -0.0006703459 9.0616765e-05 -3559.7165 0 282800 -3559.7165 -3559.7165 5.176383e-07 -8.0555596e-06 7.1164103e-06 2.4920643e-06 -3559.7165 0 282867 -3559.7165 -3559.7165 -4.6947518e-08 9.425903e-09 -1.471835e-07 -3.0849578e-09 -3559.7165 0 Loop time of 3.11766 on 1 procs for 982 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 = -3559.39724785 -3559.71648107 -3559.71648107 Force two-norm initial, final = 45.0443 3.06059e-10 Force max component initial, final = 43.2482 1.559e-10 Final line search alpha, max atom move = 1 1.559e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.175 | 2.175 | 2.175 | 0.0 | 69.77 Neigh | 0.58844 | 0.58844 | 0.58844 | 0.0 | 18.87 Comm | 0.098055 | 0.098055 | 0.098055 | 0.0 | 3.15 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.03 Other | | 0.2548 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 255 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 : 282867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282867 -3557.218 -3557.218 12193.821 -1342.0206 439.11881 37484.364 -3557.218 0 282900 -3557.4637 -3557.4637 343.40345 -163.93202 -34.837464 1228.9798 -3557.4637 0 283000 -3557.485 -3557.485 277.36194 212.14933 84.211578 535.72491 -3557.485 0 283100 -3557.4858 -3557.4858 -21.52337 -26.522295 2.2755848 -40.323399 -3557.4858 0 283200 -3557.4858 -3557.4858 -2.1684415 11.645626 -9.0187598 -9.1321904 -3557.4858 0 283300 -3557.4858 -3557.4858 0.71816915 1.6945115 1.4024308 -0.94243491 -3557.4858 0 283400 -3557.4858 -3557.4858 0.12620184 -0.21270526 0.20510721 0.38620356 -3557.4858 0 283500 -3557.4858 -3557.4858 0.0057053979 0.037602235 -0.041900667 0.021414626 -3557.4858 0 283600 -3557.4858 -3557.4858 2.5222272e-05 7.2008244e-06 6.5507705e-05 2.9582868e-06 -3557.4858 0 283700 -3557.4858 -3557.4858 -1.0504673e-06 4.9449639e-08 -3.7884372e-06 5.8758571e-07 -3557.4858 0 283706 -3557.4858 -3557.4858 -6.7001519e-07 -1.009553e-06 -5.4565226e-07 -4.5484035e-07 -3557.4858 0 Loop time of 2.00822 on 1 procs for 839 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 = -3557.21802296 -3557.48580953 -3557.48580953 Force two-norm initial, final = 41.3294 1.49916e-09 Force max component initial, final = 39.7067 1.07007e-09 Final line search alpha, max atom move = 1 1.07007e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 71.24 Neigh | 0.29991 | 0.29991 | 0.29991 | 0.0 | 14.93 Comm | 0.063715 | 0.063715 | 0.063715 | 0.0 | 3.17 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.2128 | | | 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: 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 = 251 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 : 283706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283706 -3555.3384 -3555.3384 10759.48 -1497.1033 532.33087 33243.213 -3555.3384 0 283800 -3555.547 -3555.547 -438.59883 28.113144 -351.81626 -992.09337 -3555.547 0 283900 -3555.5478 -3555.5478 -87.695455 -148.89741 -112.94878 -1.2401675 -3555.5478 0 284000 -3555.5478 -3555.5478 -12.559252 -9.6240974 -0.70313247 -27.350527 -3555.5478 0 284100 -3555.5478 -3555.5478 2.6336114 27.184066 -6.3955512 -12.887681 -3555.5478 0 284200 -3555.5478 -3555.5478 -0.86849066 -0.32569696 -1.4604341 -0.81934093 -3555.5478 0 284300 -3555.5478 -3555.5478 0.003040783 0.0076999685 -0.016019313 0.017441694 -3555.5478 0 284400 -3555.5478 -3555.5478 -0.00076014645 0.0002994185 -0.0018109592 -0.00076889868 -3555.5478 0 284463 -3555.5478 -3555.5478 -8.7628024e-06 1.2097367e-06 4.2500267e-05 -6.9998411e-05 -3555.5478 0 Loop time of 2.22021 on 1 procs for 757 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 = -3555.33842806 -3555.54780498 -3555.54780498 Force two-norm initial, final = 36.6394 2.0286e-07 Force max component initial, final = 35.233 7.41874e-08 Final line search alpha, max atom move = 1 7.41874e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 68.05 Neigh | 0.40443 | 0.40443 | 0.40443 | 0.0 | 18.22 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 5.88 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.1734 | | | 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: 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 = 287 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284463 -3553.7572 -3553.7572 8971.9265 -1929.0278 543.72927 28301.078 -3553.7572 0 284500 -3553.9023 -3553.9023 -35.708086 -369.32849 432.07199 -169.86776 -3553.9023 0 284600 -3553.9104 -3553.9104 43.576266 25.276421 -96.737633 202.19001 -3553.9104 0 284700 -3553.9104 -3553.9104 -46.629849 -56.594642 -2.4694243 -80.825481 -3553.9104 0 284800 -3553.9105 -3553.9105 8.4925468 16.956985 20.337421 -11.816765 -3553.9105 0 284900 -3553.9105 -3553.9105 0.30974265 0.6000665 0.2814752 0.047686247 -3553.9105 0 284961 -3553.9105 -3553.9105 0.28118116 0.043519517 2.1613445 -1.3613205 -3553.9105 0 Loop time of 1.3001 on 1 procs for 498 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 = -3553.75716808 -3553.91046019 -3553.91046019 Force two-norm initial, final = 31.2252 0.00285133 Force max component initial, final = 30.0096 0.00229268 Final line search alpha, max atom move = 1 0.00229268 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78913 | 0.78913 | 0.78913 | 0.0 | 60.70 Neigh | 0.37335 | 0.37335 | 0.37335 | 0.0 | 28.72 Comm | 0.045162 | 0.045162 | 0.045162 | 0.0 | 3.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.04 Other | | 0.09183 | | | 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: 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 = 272 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 : 284961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284961 -3552.4621 -3552.4621 7340.0687 -1750.0479 444.31135 23325.943 -3552.4621 0 285000 -3552.5621 -3552.5621 -302.70668 -218.93803 -625.35977 -63.822242 -3552.5621 0 285100 -3552.5675 -3552.5675 -80.375527 -45.00165 152.23721 -348.36214 -3552.5675 0 285200 -3552.5676 -3552.5676 -66.87026 -81.085765 -32.172889 -87.352125 -3552.5676 0 285300 -3552.5676 -3552.5676 34.663112 -58.367769 13.99163 148.36547 -3552.5676 0 285400 -3552.5676 -3552.5676 0.006474516 0.058092514 0.042037869 -0.080706836 -3552.5676 0 285408 -3552.5676 -3552.5676 0.0087201449 -0.021035407 -0.060496068 0.10769191 -3552.5676 0 Loop time of 0.91296 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.46212192 -3552.56756787 -3552.56756787 Force two-norm initial, final = 25.7417 0.000293658 Force max component initial, final = 24.7445 0.000114241 Final line search alpha, max atom move = 1 0.000114241 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56412 | 0.56412 | 0.56412 | 0.0 | 61.79 Neigh | 0.24171 | 0.24171 | 0.24171 | 0.0 | 26.48 Comm | 0.038456 | 0.038456 | 0.038456 | 0.0 | 4.21 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.06805 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 236 Dangerous builds = 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 : 285408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285408 -3551.4414 -3551.4414 5628.0054 -1687.9469 283.19082 18288.772 -3551.4414 0 285500 -3551.5067 -3551.5067 68.263274 73.555379 45.644615 85.589829 -3551.5067 0 285600 -3551.5076 -3551.5076 -30.006043 17.130795 -65.505153 -41.643772 -3551.5076 0 285700 -3551.5076 -3551.5076 9.5262142 6.6815015 21.260091 0.63705005 -3551.5076 0 285800 -3551.5076 -3551.5076 0.6333932 2.9598312 -0.25957357 -0.80007806 -3551.5076 0 285900 -3551.5076 -3551.5076 -3.0106671 -0.45528023 -1.2704337 -7.3062874 -3551.5076 0 286000 -3551.5076 -3551.5076 -0.14350828 1.2369275 -0.62618837 -1.041264 -3551.5076 0 286100 -3551.5076 -3551.5076 0.42650514 0.047063535 0.61597548 0.6164764 -3551.5076 0 286200 -3551.5076 -3551.5076 -0.034162209 -0.036714817 -0.048022335 -0.017749475 -3551.5076 0 286300 -3551.5076 -3551.5076 -0.030194653 -0.085558976 0.060167865 -0.065192849 -3551.5076 0 286400 -3551.5076 -3551.5076 -0.11896262 -0.03216108 -0.19231072 -0.13241608 -3551.5076 0 286447 -3551.5076 -3551.5076 0.0060811906 0.014540025 -0.0023617679 0.0060653145 -3551.5076 0 Loop time of 2.19617 on 1 procs for 1039 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 = -3551.44135052 -3551.50764314 -3551.50764314 Force two-norm initial, final = 20.2138 2.82927e-05 Force max component initial, final = 19.4079 1.54346e-05 Final line search alpha, max atom move = 1 1.54346e-05 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 74.13 Neigh | 0.28684 | 0.28684 | 0.28684 | 0.0 | 13.06 Comm | 0.095697 | 0.095697 | 0.095697 | 0.0 | 4.36 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.05 Other | | 0.1844 | | | 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: 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 = 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 : 286447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286447 -3550.6836 -3550.6836 4230.3755 -1249.3977 271.06234 13669.462 -3550.6836 0 286500 -3550.7194 -3550.7194 16.396879 -143.1357 254.8468 -62.520463 -3550.7194 0 286600 -3550.7205 -3550.7205 -18.285776 303.59793 -338.45915 -19.996103 -3550.7205 0 286700 -3550.7209 -3550.7209 0.59501695 -49.892529 -0.012328146 51.689908 -3550.7209 0 286800 -3550.7209 -3550.7209 5.9983663 9.5690935 10.871245 -2.4452392 -3550.7209 0 286900 -3550.7209 -3550.7209 -1.4951349 0.93682885 1.8794958 -7.3017294 -3550.7209 0 287000 -3550.7209 -3550.7209 0.59295589 0.61204327 -0.39022975 1.5570542 -3550.7209 0 287100 -3550.7209 -3550.7209 1.3905798 2.4024988 0.14802871 1.6212119 -3550.7209 0 287200 -3550.7209 -3550.7209 0.20893002 0.49052241 0.35867128 -0.22240362 -3550.7209 0 287300 -3550.7209 -3550.7209 0.019679922 -0.056086908 0.12779812 -0.012671446 -3550.7209 0 287400 -3550.7209 -3550.7209 -0.018550434 -0.13248961 0.16945761 -0.092619303 -3550.7209 0 287500 -3550.7209 -3550.7209 -0.046633048 -0.034922432 -0.080973862 -0.02400285 -3550.7209 0 287600 -3550.7209 -3550.7209 -0.00043411265 -0.0021551541 -0.0018351993 0.0026880154 -3550.7209 0 287700 -3550.7209 -3550.7209 -2.5413818e-05 -2.7479421e-05 -1.1910341e-06 -4.7570997e-05 -3550.7209 0 287800 -3550.7209 -3550.7209 -4.2440628e-08 2.3454733e-08 -1.5901408e-07 8.2374665e-09 -3550.7209 0 287900 -3550.7209 -3550.7209 -8.0916608e-08 -1.3512392e-07 -2.4087854e-08 -8.3538044e-08 -3550.7209 0 287955 -3550.7209 -3550.7209 1.1771701e-07 1.3225637e-07 7.5564166e-08 1.4533048e-07 -3550.7209 0 Loop time of 2.87164 on 1 procs for 1508 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 = -3550.68357555 -3550.72085507 -3550.72085507 Force two-norm initial, final = 15.0999 2.271e-10 Force max component initial, final = 14.51 1.54268e-10 Final line search alpha, max atom move = 1 1.54268e-10 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1972 | 2.1972 | 2.1972 | 0.0 | 76.51 Neigh | 0.28566 | 0.28566 | 0.28566 | 0.0 | 9.95 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 3.57 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.01 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.06 Other | | 0.2842 | | | 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: 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 = 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 : 287955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287955 -3550.1781 -3550.1781 2821.8767 -895.99581 249.27319 9112.3527 -3550.1781 0 288000 -3550.194 -3550.194 444.26049 -657.94953 312.63773 1678.0933 -3550.194 0 288100 -3550.1948 -3550.1948 6.0998502 8.615097 13.424275 -3.7398214 -3550.1948 0 288200 -3550.1948 -3550.1948 -5.7833658 -14.158448 -1.1849991 -2.0066501 -3550.1948 0 288300 -3550.1949 -3550.1949 -0.12080079 0.33714214 -0.28996045 -0.40958405 -3550.1949 0 288400 -3550.1949 -3550.1949 0.014163215 0.015861373 0.01039326 0.016235013 -3550.1949 0 288500 -3550.1949 -3550.1949 -0.00038321972 0.00046289481 -1.2410974e-05 -0.001600143 -3550.1949 0 288600 -3550.1949 -3550.1949 2.0272994e-06 -3.6842765e-06 -1.6197894e-06 1.1385964e-05 -3550.1949 0 288673 -3550.1949 -3550.1949 -1.3902062e-07 -6.9169634e-07 -3.5271144e-07 6.2734592e-07 -3550.1949 0 Loop time of 2.08046 on 1 procs for 718 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 = -3550.17807087 -3550.19485223 -3550.19485223 Force two-norm initial, final = 10.0708 1.58192e-09 Force max component initial, final = 9.6748 7.34508e-10 Final line search alpha, max atom move = 1 7.34508e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 72.05 Neigh | 0.35648 | 0.35648 | 0.35648 | 0.0 | 17.13 Comm | 0.082428 | 0.082428 | 0.082428 | 0.0 | 3.96 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.04 Other | | 0.1416 | | | 6.81 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: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 170 Dangerous builds = 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 : 288673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288673 -3549.9178 -3549.9178 1418.4479 -388.44118 52.52422 4591.2605 -3549.9178 0 288700 -3549.9219 -3549.9219 16.02156 332.03331 -295.57592 11.607298 -3549.9219 0 288800 -3549.9222 -3549.9222 4.8170441 -5.0690764 14.597403 4.9228057 -3549.9222 0 288900 -3549.9223 -3549.9223 1.8532128 3.1665896 0.87384225 1.5192066 -3549.9223 0 289000 -3549.9223 -3549.9223 -2.0331402 -6.2956723 -0.36984561 0.56609737 -3549.9223 0 289100 -3549.9223 -3549.9223 0.063890781 -0.45620165 0.66165008 -0.013776091 -3549.9223 0 289200 -3549.9223 -3549.9223 0.10591593 0.056905916 0.13998761 0.12085426 -3549.9223 0 289300 -3549.9223 -3549.9223 0.0036453116 0.0063587314 0.0059989993 -0.0014217958 -3549.9223 0 289400 -3549.9223 -3549.9223 0.0016451364 0.030522206 -0.034282471 0.0086956743 -3549.9223 0 289500 -3549.9223 -3549.9223 3.5220236e-05 7.747461e-05 -1.4619905e-05 4.2806002e-05 -3549.9223 0 289592 -3549.9223 -3549.9223 3.3331663e-07 9.9857114e-07 8.0749665e-07 -8.0611789e-07 -3549.9223 0 Loop time of 2.21362 on 1 procs for 919 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 = -3549.91781499 -3549.92226875 -3549.92226875 Force two-norm initial, final = 5.07224 1.91485e-09 Force max component initial, final = 4.87537 1.06045e-09 Final line search alpha, max atom move = 1 1.06045e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6929 | 1.6929 | 1.6929 | 0.0 | 76.48 Neigh | 0.18489 | 0.18489 | 0.18489 | 0.0 | 8.35 Comm | 0.088481 | 0.088481 | 0.088481 | 0.0 | 4.00 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.05 Other | | 0.246 | | | 11.11 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: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 136 Dangerous builds = 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 : 289592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289592 -3549.9019 -3549.9019 221.52128 123.57039 51.910918 489.08253 -3549.9019 0 289600 -3549.9019 -3549.9019 -29.539799 -20.220989 4.9672182 -73.365626 -3549.9019 0 289700 -3549.9019 -3549.9019 0.95499858 16.444045 -1.7920927 -11.786957 -3549.9019 0 289800 -3549.9019 -3549.9019 0.57101975 0.5882406 0.62358635 0.50123229 -3549.9019 0 289900 -3549.9019 -3549.9019 0.019438752 0.062681298 0.019351857 -0.023716898 -3549.9019 0 290000 -3549.9019 -3549.9019 0.075755403 0.12919518 0.068376093 0.029694934 -3549.9019 0 290100 -3549.9019 -3549.9019 0.000214738 0.0026514314 0.00085050156 -0.0028577189 -3549.9019 0 290146 -3549.9019 -3549.9019 -3.8161944e-05 -0.00059882995 -0.00017981546 0.00066415957 -3549.9019 0 Loop time of 1.06793 on 1 procs for 554 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 = -3549.90189448 -3549.90193256 -3549.90193256 Force two-norm initial, final = 0.550501 1.14008e-06 Force max component initial, final = 0.519387 7.05314e-07 Final line search alpha, max atom move = 1 7.05314e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80934 | 0.80934 | 0.80934 | 0.0 | 75.79 Neigh | 0.061717 | 0.061717 | 0.061717 | 0.0 | 5.78 Comm | 0.032131 | 0.032131 | 0.032131 | 0.0 | 3.01 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.164 | | | 15.36 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: 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 = 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 : 290146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290146 -3550.1282 -3550.1282 -1180.629 318.40932 -47.15956 -3813.1369 -3550.1282 0 290200 -3550.1311 -3550.1311 95.891292 -89.261673 133.23778 243.69777 -3550.1311 0 290300 -3550.1313 -3550.1313 -56.746226 -63.022835 -19.224252 -87.991591 -3550.1313 0 290400 -3550.1313 -3550.1313 0.4304765 0.36141302 0.96149583 -0.031479336 -3550.1313 0 290500 -3550.1313 -3550.1313 -1.7644903 -3.4149743 -2.3968914 0.51839479 -3550.1313 0 290600 -3550.1313 -3550.1313 -0.09872594 -0.007920956 0.026225428 -0.31448229 -3550.1313 0 290696 -3550.1313 -3550.1313 -0.00098327194 -0.0013762628 -0.00041503324 -0.0011585198 -3550.1313 0 Loop time of 1.2724 on 1 procs for 550 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 = -3550.12817567 -3550.13126686 -3550.13126686 Force two-norm initial, final = 4.20682 2.55069e-06 Force max component initial, final = 4.04945 1.46145e-06 Final line search alpha, max atom move = 1 1.46145e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89702 | 0.89702 | 0.89702 | 0.0 | 70.50 Neigh | 0.17105 | 0.17105 | 0.17105 | 0.0 | 13.44 Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 4.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.1412 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 290696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290696 -3550.5988 -3550.5988 -2448.1761 769.37091 -218.94056 -7894.9585 -3550.5988 0 290700 -3550.6062 -3550.6062 2982.8122 4421.3626 6722.7539 -2195.68 -3550.6062 0 290800 -3550.6123 -3550.6123 -583.3152 -605.32235 -571.22679 -573.39646 -3550.6123 0 290900 -3550.6123 -3550.6123 0.46812687 -2.3344491 0.69080646 3.0480233 -3550.6123 0 291000 -3550.6123 -3550.6123 -4.8996861 -11.640313 -6.147168 3.0884225 -3550.6123 0 291100 -3550.6123 -3550.6123 0.2609314 -0.12299654 -0.051632459 0.95742319 -3550.6123 0 291200 -3550.6123 -3550.6123 -0.23308145 0.48450575 -0.44399719 -0.73975292 -3550.6123 0 291300 -3550.6123 -3550.6123 -0.12349401 -0.10430155 0.17599887 -0.44217936 -3550.6123 0 291400 -3550.6123 -3550.6123 -0.19443168 2.048352 -0.70103304 -1.930614 -3550.6123 0 291500 -3550.6123 -3550.6123 -0.02660685 -0.076750628 0.038125556 -0.04119548 -3550.6123 0 291600 -3550.6123 -3550.6123 -0.0074429197 -0.010684531 0.0047945523 -0.01643878 -3550.6123 0 291700 -3550.6123 -3550.6123 6.089178e-05 0.00017479595 0.00011907724 -0.00011119785 -3550.6123 0 291800 -3550.6123 -3550.6123 1.5729444e-06 -1.7508398e-05 1.0522867e-05 1.1704365e-05 -3550.6123 0 291877 -3550.6123 -3550.6123 -8.2584775e-08 -1.3087158e-07 1.0570901e-07 -2.2259176e-07 -3550.6123 0 Loop time of 2.50042 on 1 procs for 1181 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 = -3550.59880625 -3550.6123372 -3550.6123372 Force two-norm initial, final = 8.72373 4.06495e-10 Force max component initial, final = 8.38369 2.36371e-10 Final line search alpha, max atom move = 1 2.36371e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9219 | 1.9219 | 1.9219 | 0.0 | 76.86 Neigh | 0.25064 | 0.25064 | 0.25064 | 0.0 | 10.02 Comm | 0.073417 | 0.073417 | 0.073417 | 0.0 | 2.94 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.05 Other | | 0.253 | | | 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: 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 = 187 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 : 291877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291877 -3551.3216 -3551.3216 -3677.6249 1027.0415 -193.33388 -11866.582 -3551.3216 0 291900 -3551.3489 -3551.3489 172.46459 146.14339 101.24735 270.00304 -3551.3489 0 292000 -3551.3526 -3551.3526 41.802755 57.795491 205.18935 -137.57658 -3551.3526 0 292100 -3551.3528 -3551.3528 -25.804091 -26.966641 -15.914772 -34.53086 -3551.3528 0 292200 -3551.3529 -3551.3529 -25.02328 -40.456153 -20.277129 -14.336558 -3551.3529 0 292300 -3551.3529 -3551.3529 0.38340441 4.8911254 -4.6978571 0.95694494 -3551.3529 0 292400 -3551.3529 -3551.3529 0.90139184 1.0712825 1.223734 0.40915898 -3551.3529 0 292500 -3551.3529 -3551.3529 -0.00081913395 0.065373033 -0.018398567 -0.049431868 -3551.3529 0 292600 -3551.3529 -3551.3529 0.0010676793 -0.019251569 0.0057723602 0.016682247 -3551.3529 0 292640 -3551.3529 -3551.3529 4.1407968e-05 -2.5552896e-05 -8.1750187e-06 0.00015795182 -3551.3529 0 Loop time of 1.81915 on 1 procs for 763 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 = -3551.32157007 -3551.35285305 -3551.35285305 Force two-norm initial, final = 13.1005 1.70952e-07 Force max component initial, final = 12.5995 1.67707e-07 Final line search alpha, max atom move = 1 1.67707e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.248 | 1.248 | 1.248 | 0.0 | 68.60 Neigh | 0.31336 | 0.31336 | 0.31336 | 0.0 | 17.23 Comm | 0.087285 | 0.087285 | 0.087285 | 0.0 | 4.80 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.05 Other | | 0.1695 | | | 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: 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 = 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 : 292640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292640 -3552.3054 -3552.3054 -4954.8557 1277.3088 -312.87749 -15828.998 -3552.3054 0 292700 -3552.3603 -3552.3603 -33.408209 -25.786833 77.01685 -151.45464 -3552.3603 0 292800 -3552.3621 -3552.3621 11.649251 -36.224157 -86.79476 157.96667 -3552.3621 0 292900 -3552.3621 -3552.3621 -32.297771 58.894563 -59.323685 -96.46419 -3552.3621 0 293000 -3552.3621 -3552.3621 0.0034912969 -0.23506803 -0.23873979 0.48428172 -3552.3621 0 293100 -3552.3621 -3552.3621 -0.00014534994 -0.088825381 -0.049231675 0.13762101 -3552.3621 0 293200 -3552.3621 -3552.3621 -0.15618642 -0.088868726 0.095374389 -0.47506491 -3552.3621 0 293300 -3552.3621 -3552.3621 -0.00366783 0.036629621 0.0090751466 -0.056708258 -3552.3621 0 293400 -3552.3621 -3552.3621 0.00021610483 0.0035333304 -0.001707713 -0.001177303 -3552.3621 0 293500 -3552.3621 -3552.3621 1.9311779e-06 3.5630764e-06 2.6097974e-06 -3.7933991e-07 -3552.3621 0 293551 -3552.3621 -3552.3621 6.4700364e-07 4.976005e-07 4.2724697e-07 1.0161635e-06 -3552.3621 0 Loop time of 2.38834 on 1 procs for 911 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 = -3552.30544884 -3552.36212675 -3552.36212675 Force two-norm initial, final = 17.4677 1.28545e-09 Force max component initial, final = 16.8032 1.0787e-09 Final line search alpha, max atom move = 1 1.0787e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8069 | 1.8069 | 1.8069 | 0.0 | 75.66 Neigh | 0.24891 | 0.24891 | 0.24891 | 0.0 | 10.42 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 4.36 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.04 Other | | 0.2272 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 194 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293551 -3553.5628 -3553.5628 -6121.3544 1499.2365 -307.11141 -19556.188 -3553.5628 0 293600 -3553.6473 -3553.6473 -170.02793 -243.81705 -142.0189 -124.24784 -3553.6473 0 293700 -3553.6521 -3553.6521 55.77058 59.656436 112.33758 -4.6822731 -3553.6521 0 293800 -3553.6522 -3553.6522 -15.571383 12.625609 29.988626 -89.328384 -3553.6522 0 293900 -3553.6523 -3553.6523 -8.2550406 -2.8140567 -17.365895 -4.5851699 -3553.6523 0 294000 -3553.6523 -3553.6523 -0.043251909 0.92473896 0.80744489 -1.8619396 -3553.6523 0 294100 -3553.6523 -3553.6523 0.0051360426 0.39615462 -0.087829642 -0.29291685 -3553.6523 0 294200 -3553.6523 -3553.6523 0.0049412825 -0.11434485 0.019470591 0.10969811 -3553.6523 0 294300 -3553.6523 -3553.6523 -0.10403722 -0.13102617 -0.40934642 0.22826093 -3553.6523 0 294400 -3553.6523 -3553.6523 0.0002305864 -0.00068586141 -0.00098838125 0.0023660019 -3553.6523 0 294500 -3553.6523 -3553.6523 -1.9308461e-05 -1.7480392e-05 -3.2484271e-05 -7.9607178e-06 -3553.6523 0 294600 -3553.6523 -3553.6523 -1.6167813e-07 -2.612338e-07 2.3361788e-07 -4.5741848e-07 -3553.6523 0 294682 -3553.6523 -3553.6523 -2.0106565e-07 -6.2168052e-07 -3.4381385e-07 3.6229741e-07 -3553.6523 0 Loop time of 3.41529 on 1 procs for 1131 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 = -3553.56282172 -3553.65226939 -3553.65226939 Force two-norm initial, final = 21.5852 1.00733e-09 Force max component initial, final = 20.754 6.59509e-10 Final line search alpha, max atom move = 1 6.59509e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4231 | 2.4231 | 2.4231 | 0.0 | 70.95 Neigh | 0.55315 | 0.55315 | 0.55315 | 0.0 | 16.20 Comm | 0.16506 | 0.16506 | 0.16506 | 0.0 | 4.83 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.04 Other | | 0.2724 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 346 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294682 -3555.1065 -3555.1065 -7307.8121 1567.9838 -241.8062 -23249.614 -3555.1065 0 294700 -3555.2153 -3555.2153 214.50874 44.352239 1159.4311 -560.25713 -3555.2153 0 294800 -3555.2347 -3555.2347 -98.16217 -50.033816 -41.363494 -203.0892 -3555.2347 0 294900 -3555.2352 -3555.2352 -4.8726545 -3.1186106 -18.228086 6.7287335 -3555.2352 0 295000 -3555.2352 -3555.2352 -0.2439607 -2.394236 -4.7897018 6.4520557 -3555.2352 0 295100 -3555.2353 -3555.2353 4.1565653 5.7542948 7.5404643 -0.82506328 -3555.2353 0 295200 -3555.2353 -3555.2353 -3.1601083 -0.90542022 -1.7329606 -6.8419442 -3555.2353 0 295300 -3555.2353 -3555.2353 0.16239077 0.12980014 0.077574655 0.2797975 -3555.2353 0 295400 -3555.2353 -3555.2353 -0.010251977 -0.0024536954 0.0058329863 -0.034135222 -3555.2353 0 295500 -3555.2353 -3555.2353 0.0087680012 0.0079426161 0.0057625538 0.012598834 -3555.2353 0 295600 -3555.2353 -3555.2353 -5.5013195e-05 2.787481e-05 7.1887111e-05 -0.00026480151 -3555.2353 0 295700 -3555.2353 -3555.2353 -3.2533641e-06 -9.0201758e-06 -6.99437e-06 6.2544534e-06 -3555.2353 0 295735 -3555.2353 -3555.2353 2.214433e-06 4.0852052e-06 4.4471343e-06 -1.8890405e-06 -3555.2353 0 Loop time of 2.38296 on 1 procs for 1053 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 = -3555.10648952 -3555.23525655 -3555.23525655 Force two-norm initial, final = 25.6512 1.24038e-08 Force max component initial, final = 24.6652 4.71618e-09 Final line search alpha, max atom move = 1 4.71618e-09 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6325 | 1.6325 | 1.6325 | 0.0 | 68.51 Neigh | 0.43189 | 0.43189 | 0.43189 | 0.0 | 18.12 Comm | 0.090306 | 0.090306 | 0.090306 | 0.0 | 3.79 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.05 Other | | 0.2268 | | | 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: 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 = 322 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 : 295735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295735 -3556.9418 -3556.9418 -8645.4602 1402.3861 -433.53674 -26905.23 -3556.9418 0 295800 -3557.1126 -3557.1126 95.173277 -48.161823 118.91539 214.76626 -3557.1126 0 295900 -3557.1169 -3557.1169 -120.15523 3.4426589 -134.73349 -229.17484 -3557.1169 0 296000 -3557.117 -3557.117 4.5512204 4.857295 5.0253929 3.7709733 -3557.117 0 296100 -3557.117 -3557.117 8.761585 8.8690912 11.971133 5.4445307 -3557.117 0 296200 -3557.117 -3557.117 0.2782386 0.86032092 -5.0566298 5.0310247 -3557.117 0 296300 -3557.117 -3557.117 0.98284906 -0.34029949 0.78571579 2.5031309 -3557.117 0 296400 -3557.117 -3557.117 -0.15018024 -0.35139476 -0.071525984 -0.027619964 -3557.117 0 296500 -3557.117 -3557.117 -0.062686707 -0.057424773 -0.010997622 -0.11963772 -3557.117 0 296600 -3557.117 -3557.117 -0.0040753732 -0.002102578 -0.0012806656 -0.008842876 -3557.117 0 296700 -3557.117 -3557.117 -0.00029637458 0.0029250659 -0.0017231963 -0.0020909933 -3557.117 0 296800 -3557.117 -3557.117 -1.3231897e-05 -5.2908212e-05 -3.1786558e-05 4.4999079e-05 -3557.117 0 296900 -3557.117 -3557.117 -9.1097888e-07 3.6642899e-06 -7.9025696e-06 1.5053431e-06 -3557.117 0 296974 -3557.117 -3557.117 4.6700375e-07 5.8942864e-07 5.5945652e-07 2.521261e-07 -3557.117 0 Loop time of 2.75188 on 1 procs for 1239 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 = -3556.94178804 -3557.11700408 -3557.11700408 Force two-norm initial, final = 29.6589 9.26267e-10 Force max component initial, final = 28.5318 6.24729e-10 Final line search alpha, max atom move = 1 6.24729e-10 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 70.43 Neigh | 0.47276 | 0.47276 | 0.47276 | 0.0 | 17.18 Comm | 0.096446 | 0.096446 | 0.096446 | 0.0 | 3.50 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.05 Other | | 0.2429 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 304 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 : 296974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296974 -3559.0681 -3559.0681 -9875.7815 1064.1216 -386.2295 -30305.237 -3559.0681 0 297000 -3559.2655 -3559.2655 4514.6859 5596.2154 6595.1795 1352.6629 -3559.2655 0 297100 -3559.2919 -3559.2919 664.32179 1227.3696 -422.33045 1187.9262 -3559.2919 0 297200 -3559.2927 -3559.2927 -13.617489 -38.69223 -9.558702 7.3984638 -3559.2927 0 297300 -3559.2927 -3559.2927 2.6890909 5.8120041 -9.8283865 12.083655 -3559.2927 0 297400 -3559.2927 -3559.2927 1.617456 5.0845844 1.0516927 -1.283909 -3559.2927 0 297500 -3559.2927 -3559.2927 2.6826034 3.3993974 -0.2297022 4.878115 -3559.2927 0 297600 -3559.2927 -3559.2927 0.032461477 0.027776316 -0.093703027 0.16331114 -3559.2927 0 297700 -3559.2927 -3559.2927 -0.023373878 0.00049109837 -0.019217736 -0.051394995 -3559.2927 0 297701 -3559.2927 -3559.2927 0.0095590502 0.014145701 0.013327721 0.0012037283 -3559.2927 0 Loop time of 1.66266 on 1 procs for 727 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 = -3559.06805954 -3559.29274407 -3559.29274407 Force two-norm initial, final = 33.375 2.78909e-05 Force max component initial, final = 32.1222 1.49846e-05 Final line search alpha, max atom move = 1 1.49846e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 64.59 Neigh | 0.37432 | 0.37432 | 0.37432 | 0.0 | 22.51 Comm | 0.061574 | 0.061574 | 0.061574 | 0.0 | 3.70 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1518 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 297701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297701 -3561.4616 -3561.4616 -10714.242 667.14514 -318.4892 -32491.383 -3561.4616 0 297800 -3561.7281 -3561.7281 -2.3627484 -763.84094 -488.94172 1245.6944 -3561.7281 0 297900 -3561.7301 -3561.7301 17.772487 -12.038913 45.524047 19.832325 -3561.7301 0 298000 -3561.7301 -3561.7301 9.5160797 -2.781548 24.598195 6.7315921 -3561.7301 0 298100 -3561.7302 -3561.7302 0.730541 1.4005997 0.53197799 0.25904536 -3561.7302 0 298200 -3561.7302 -3561.7302 2.1667507 4.2036771 -0.80913899 3.105714 -3561.7302 0 298300 -3561.7302 -3561.7302 -0.33716473 -0.014040423 0.22669282 -1.2241466 -3561.7302 0 298400 -3561.7302 -3561.7302 -0.26801071 -0.33199929 -0.021776147 -0.4502567 -3561.7302 0 298464 -3561.7302 -3561.7302 0.031036318 0.0047177979 0.057743563 0.030647593 -3561.7302 0 Loop time of 1.68378 on 1 procs for 763 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 = -3561.46162481 -3561.73015648 -3561.73015648 Force two-norm initial, final = 35.8074 7.01761e-05 Force max component initial, final = 34.4212 6.11426e-05 Final line search alpha, max atom move = 1 6.11426e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 69.83 Neigh | 0.28024 | 0.28024 | 0.28024 | 0.0 | 16.64 Comm | 0.089036 | 0.089036 | 0.089036 | 0.0 | 5.29 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.05 Other | | 0.1377 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 298464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298464 -3564.0496 -3564.0496 -11226.447 -110.68462 155.37327 -33724.03 -3564.0496 0 298500 -3564.324 -3564.324 -1876.6205 -2886.0224 -1432.4172 -1311.4218 -3564.324 0 298600 -3564.3436 -3564.3436 101.87241 -227.94508 434.68191 98.880403 -3564.3436 0 298700 -3564.3441 -3564.3441 14.406674 13.499551 23.857247 5.8632255 -3564.3441 0 298800 -3564.3441 -3564.3441 36.451421 28.33375 48.470652 32.54986 -3564.3441 0 298900 -3564.3441 -3564.3441 -5.198135 -3.7904596 -1.733373 -10.070573 -3564.3441 0 299000 -3564.3441 -3564.3441 0.10049636 -3.8657606 5.3765405 -1.2092909 -3564.3441 0 299100 -3564.3441 -3564.3441 0.17784284 -0.071786494 0.21896875 0.38634625 -3564.3441 0 299200 -3564.3441 -3564.3441 -0.069482239 0.048392548 -0.092836007 -0.16400326 -3564.3441 0 299300 -3564.3441 -3564.3441 0.0005786502 0.00041843098 9.7485975e-05 0.0012200336 -3564.3441 0 299400 -3564.3441 -3564.3441 -8.265463e-06 -1.2692013e-05 -6.6147767e-06 -5.4895996e-06 -3564.3441 0 299500 -3564.3441 -3564.3441 1.9727818e-06 2.348878e-06 1.09139e-06 2.4780776e-06 -3564.3441 0 299586 -3564.3441 -3564.3441 -9.1247432e-09 1.7360701e-07 1.6945372e-07 -3.7043496e-07 -3564.3441 0 Loop time of 2.50229 on 1 procs for 1122 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 = -3564.04960935 -3564.34412223 -3564.34412223 Force two-norm initial, final = 37.1818 4.8033e-10 Force max component initial, final = 35.7069 3.92241e-10 Final line search alpha, max atom move = 1 3.92241e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8198 | 1.8198 | 1.8198 | 0.0 | 72.72 Neigh | 0.38927 | 0.38927 | 0.38927 | 0.0 | 15.56 Comm | 0.089346 | 0.089346 | 0.089346 | 0.0 | 3.57 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.05 Other | | 0.2023 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 316 Dangerous builds = 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 : 299586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299586 -3566.6856 -3566.6856 -11277.975 -1345.7573 612.9385 -33101.108 -3566.6856 0 299600 -3566.926 -3566.926 1433.8432 8235.9385 -7657.6853 3723.2765 -3566.926 0 299700 -3566.9732 -3566.9732 -15.232709 -224.07047 -173.02399 351.39633 -3566.9732 0 299800 -3566.9743 -3566.9743 25.380043 24.508129 31.775248 19.856753 -3566.9743 0 299900 -3566.9744 -3566.9744 -8.4009243 -11.294698 -6.1696868 -7.7383878 -3566.9744 0 300000 -3566.9744 -3566.9744 -12.093324 -11.780841 -8.6674578 -15.831672 -3566.9744 0 300100 -3566.9744 -3566.9744 1.0302731 1.1876607 0.87082703 1.0323314 -3566.9744 0 300200 -3566.9744 -3566.9744 0.34341871 0.097126652 0.47026266 0.46286681 -3566.9744 0 300300 -3566.9744 -3566.9744 -0.00041719289 0.00040759831 -0.00047253048 -0.0011866465 -3566.9744 0 300400 -3566.9744 -3566.9744 0.00019653101 0.0016977471 0.0016053148 -0.0027134689 -3566.9744 0 300500 -3566.9744 -3566.9744 -1.0528869e-05 -9.2377891e-07 -2.6753824e-05 -3.9090047e-06 -3566.9744 0 300505 -3566.9744 -3566.9744 -6.622557e-07 -3.8410564e-06 1.2399522e-06 6.1433713e-07 -3566.9744 0 Loop time of 2.7702 on 1 procs for 919 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 = -3566.68563407 -3566.9744102 -3566.9744102 Force two-norm initial, final = 36.5515 8.97642e-09 Force max component initial, final = 35.0275 4.0619e-09 Final line search alpha, max atom move = 1 4.0619e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8891 | 1.8891 | 1.8891 | 0.0 | 68.19 Neigh | 0.41391 | 0.41391 | 0.41391 | 0.0 | 14.94 Comm | 0.18002 | 0.18002 | 0.18002 | 0.0 | 6.50 Output | 0.012477 | 0.012477 | 0.012477 | 0.0 | 0.45 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.2737 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 290 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300505 -3569.134 -3569.134 -10481.418 -2907.3341 1405.3179 -29942.238 -3569.134 0 300600 -3569.3639 -3569.3639 126.46863 -764.63796 397.8228 746.22104 -3569.3639 0 300700 -3569.3681 -3569.3681 9.1537067 -63.371145 26.422782 64.409483 -3569.3681 0 300800 -3569.3681 -3569.3681 -5.7140499 10.704731 7.1844715 -35.031352 -3569.3681 0 300900 -3569.3681 -3569.3681 -3.3609665 -20.97893 28.184437 -17.288406 -3569.3681 0 301000 -3569.3681 -3569.3681 1.554784 7.741809 -2.4585189 -0.61893817 -3569.3681 0 301100 -3569.3681 -3569.3681 -0.27997555 0.10666372 -0.64981099 -0.29677939 -3569.3681 0 301200 -3569.3681 -3569.3681 -0.048192986 0.041352173 -0.15324143 -0.032689698 -3569.3681 0 301300 -3569.3681 -3569.3681 0.020411151 0.037437234 -0.026117116 0.049913335 -3569.3681 0 301400 -3569.3681 -3569.3681 5.9293417e-06 0.00051736269 -0.0011587177 0.000659143 -3569.3681 0 301489 -3569.3681 -3569.3681 -8.0067455e-05 -0.00010324769 -1.881259e-05 -0.00011814208 -3569.3681 0 Loop time of 3.39684 on 1 procs for 984 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 = -3569.13395371 -3569.36813502 -3569.36813502 Force two-norm initial, final = 33.209 1.67709e-07 Force max component initial, final = 31.6675 1.24961e-07 Final line search alpha, max atom move = 1 1.24961e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4198 | 2.4198 | 2.4198 | 0.0 | 71.24 Neigh | 0.53026 | 0.53026 | 0.53026 | 0.0 | 15.61 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 4.29 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.03 Other | | 0.2998 | | | 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: 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 = 277 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 : 301489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301489 -3571.0615 -3571.0615 -8015.0419 -4226.9208 2775.7844 -22593.989 -3571.0615 0 301500 -3571.1681 -3571.1681 2214.2567 -2131.1973 5017.1382 3756.8294 -3571.1681 0 301600 -3571.1943 -3571.1943 -253.8485 -194.23945 -428.51474 -138.79131 -3571.1943 0 301700 -3571.1956 -3571.1956 -28.975008 30.403622 -63.252894 -54.075751 -3571.1956 0 301800 -3571.1956 -3571.1956 -79.080815 -141.0993 -23.131267 -73.011875 -3571.1956 0 301900 -3571.1956 -3571.1956 4.2411137 11.409337 -0.057517941 1.3715218 -3571.1956 0 302000 -3571.1956 -3571.1956 11.240683 3.4152892 10.719058 19.587702 -3571.1956 0 302100 -3571.1956 -3571.1956 -0.027184713 0.038165878 -0.020024352 -0.099695664 -3571.1956 0 302200 -3571.1956 -3571.1956 -0.0095124021 -0.028441795 -0.0079667061 0.0078712953 -3571.1956 0 302300 -3571.1956 -3571.1956 0.0016126447 0.0022264948 0.0018861417 0.00072529774 -3571.1956 0 302400 -3571.1956 -3571.1956 3.3015037e-06 2.9965409e-06 3.2179374e-06 3.6900327e-06 -3571.1956 0 302487 -3571.1956 -3571.1956 4.0148356e-08 4.4799098e-08 7.4815875e-08 8.3009426e-10 -3571.1956 0 Loop time of 2.41467 on 1 procs for 998 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 = -3571.06145936 -3571.19563786 -3571.19563786 Force two-norm initial, final = 25.5296 1.28033e-10 Force max component initial, final = 23.8844 7.90559e-11 Final line search alpha, max atom move = 1 7.90559e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5676 | 1.5676 | 1.5676 | 0.0 | 64.92 Neigh | 0.51656 | 0.51656 | 0.51656 | 0.0 | 21.39 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 5.22 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.05 Other | | 0.203 | | | 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: 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 = 286 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 : 302487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302487 -3572.1281 -3572.1281 -4518.1377 -5732.1599 4401.5277 -12223.781 -3572.1281 0 302500 -3572.1594 -3572.1594 -521.63523 2578.4799 -1858.3371 -2285.0485 -3572.1594 0 302600 -3572.1663 -3572.1663 -36.701007 -212.45436 139.26101 -36.909666 -3572.1663 0 302700 -3572.1664 -3572.1664 3.9615173 5.6791652 4.9485738 1.2568127 -3572.1664 0 302800 -3572.1664 -3572.1664 -18.348745 -25.394795 -5.8978673 -23.753573 -3572.1664 0 302900 -3572.1664 -3572.1664 0.0044495634 1.2005807 -0.29700952 -0.89022246 -3572.1664 0 303000 -3572.1664 -3572.1664 -0.15668053 -0.23840499 -0.32418453 0.092547918 -3572.1664 0 303100 -3572.1664 -3572.1664 -0.20058813 -0.58599384 0.026541803 -0.042312365 -3572.1664 0 303200 -3572.1664 -3572.1664 -0.057916072 -0.076625797 -0.049828765 -0.047293656 -3572.1664 0 303300 -3572.1664 -3572.1664 0.00015986941 0.00022249025 3.1240593e-05 0.0002258774 -3572.1664 0 303400 -3572.1664 -3572.1664 -2.9494283e-06 -3.6989534e-06 -1.7765994e-06 -3.372732e-06 -3572.1664 0 303408 -3572.1664 -3572.1664 -2.3915297e-07 -4.367356e-07 -3.0423823e-07 2.351492e-08 -3572.1664 0 Loop time of 2.21589 on 1 procs for 921 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 = -3572.12805559 -3572.16644553 -3572.16644553 Force two-norm initial, final = 15.5153 8.64378e-10 Force max component initial, final = 12.9175 4.61478e-10 Final line search alpha, max atom move = 1 4.61478e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6005 | 1.6005 | 1.6005 | 0.0 | 72.23 Neigh | 0.3282 | 0.3282 | 0.3282 | 0.0 | 14.81 Comm | 0.066209 | 0.066209 | 0.066209 | 0.0 | 2.99 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.2197 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 303408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303408 -3572.1866 -3572.1866 -189.703 -6471.3491 5941.1407 -38.900525 -3572.1866 0 303500 -3572.1877 -3572.1877 0.013165852 0.16338366 -0.088611005 -0.035275095 -3572.1877 0 303557 -3572.1877 -3572.1877 0.0063779975 0.005263552 0.0091044177 0.0047660228 -3572.1877 0 Loop time of 0.419156 on 1 procs for 149 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 = -3572.18656488 -3572.18772761 -3572.18772761 Force two-norm initial, final = 9.28189 1.40493e-05 Force max component initial, final = 6.83733 9.61758e-06 Final line search alpha, max atom move = 1 9.61758e-06 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33497 | 0.33497 | 0.33497 | 0.0 | 79.92 Neigh | 0.002254 | 0.002254 | 0.002254 | 0.0 | 0.54 Comm | 0.040587 | 0.040587 | 0.040587 | 0.0 | 9.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.04 Other | | 0.04115 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303557 -3571.3848 -3571.3848 3565.3384 -6460.2762 6725.6014 10430.69 -3571.3848 0 303600 -3571.4112 -3571.4112 -135.71189 8.7606735 -306.24976 -109.64658 -3571.4112 0 303700 -3571.4125 -3571.4125 -350.82123 -140.63539 -430.9309 -480.89739 -3571.4125 0 303800 -3571.4126 -3571.4126 -13.860215 -6.9615249 1.5923146 -36.211435 -3571.4126 0 303900 -3571.4126 -3571.4126 5.4141321 10.084645 5.2633167 0.894435 -3571.4126 0 304000 -3571.4126 -3571.4126 -1.5716004 -1.69423 -0.81818496 -2.2023862 -3571.4126 0 304100 -3571.4126 -3571.4126 -0.42578165 -0.51053923 -0.54814751 -0.2186582 -3571.4126 0 304200 -3571.4126 -3571.4126 -0.0063723593 -0.16381673 0.43300472 -0.28830507 -3571.4126 0 304300 -3571.4126 -3571.4126 -0.36935392 -0.27075326 -0.77863748 -0.058671023 -3571.4126 0 304400 -3571.4126 -3571.4126 -0.014178243 -0.097704133 0.0005567252 0.054612678 -3571.4126 0 304500 -3571.4126 -3571.4126 -0.0015679309 -0.0014835291 -0.0037316147 0.000511351 -3571.4126 0 304600 -3571.4126 -3571.4126 -0.00010938587 -4.6933453e-05 -6.7781696e-05 -0.00021344245 -3571.4126 0 304693 -3571.4126 -3571.4126 3.2605029e-07 3.8466799e-06 -2.4835424e-06 -3.8498664e-07 -3571.4126 0 Loop time of 2.35012 on 1 procs for 1136 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 = -3571.38481432 -3571.41255785 -3571.41255785 Force two-norm initial, final = 15.1879 4.88406e-09 Force max component initial, final = 11.0205 4.06561e-09 Final line search alpha, max atom move = 1 4.06561e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6966 | 1.6966 | 1.6966 | 0.0 | 72.19 Neigh | 0.36606 | 0.36606 | 0.36606 | 0.0 | 15.58 Comm | 0.073935 | 0.073935 | 0.073935 | 0.0 | 3.15 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.05 Other | | 0.212 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 304693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304693 -3570.0848 -3570.0848 6353.9662 1305.9983 129.46802 17626.432 -3570.0848 0 304700 -3570.1301 -3570.1301 955.75949 1228.1553 859.40695 779.71619 -3570.1301 0 304800 -3570.1532 -3570.1532 -256.62158 411.39969 -515.06826 -666.19618 -3570.1532 0 304900 -3570.1535 -3570.1535 -10.307705 8.7799295 -26.709143 -12.993901 -3570.1535 0 305000 -3570.1535 -3570.1535 -8.829226 -29.536744 12.003492 -8.9544261 -3570.1535 0 305100 -3570.1535 -3570.1535 -4.7794639 -2.4465595 -3.0461179 -8.8457144 -3570.1535 0 305200 -3570.1535 -3570.1535 0.46754646 0.496187 0.046345938 0.86010645 -3570.1535 0 305300 -3570.1535 -3570.1535 -0.21558817 -0.17455259 -0.29876003 -0.1734519 -3570.1535 0 305400 -3570.1535 -3570.1535 -0.20686931 0.14513729 -0.50739624 -0.25834897 -3570.1535 0 305500 -3570.1535 -3570.1535 -0.00062385668 0.0082973055 -0.0028485456 -0.0073203299 -3570.1535 0 305600 -3570.1535 -3570.1535 3.9875808e-05 -5.1909566e-05 -0.00021713591 0.0003886729 -3570.1535 0 305700 -3570.1535 -3570.1535 2.4501089e-06 1.7383964e-06 3.2682954e-06 2.343635e-06 -3570.1535 0 305725 -3570.1535 -3570.1535 2.2180321e-07 2.9220902e-07 1.7327146e-07 1.9992915e-07 -3570.1535 0 Loop time of 2.06073 on 1 procs for 1032 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 = -3570.0847577 -3570.15353466 -3570.15353466 Force two-norm initial, final = 19.5134 5.29358e-10 Force max component initial, final = 18.6257 3.08853e-10 Final line search alpha, max atom move = 1 3.08853e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 70.18 Neigh | 0.33177 | 0.33177 | 0.33177 | 0.0 | 16.10 Comm | 0.087799 | 0.087799 | 0.087799 | 0.0 | 4.26 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.05 Other | | 0.1936 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 305725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305725 -3568.6162 -3568.6162 7183.7364 -5345.8925 6140.985 20756.117 -3568.6162 0 305800 -3568.7095 -3568.7095 -964.82067 -479.92748 -478.72575 -1935.8088 -3568.7095 0 305900 -3568.7115 -3568.7115 -84.534392 -61.733445 -124.32462 -67.54511 -3568.7115 0 306000 -3568.7115 -3568.7115 -26.64328 -31.496511 -37.583992 -10.849336 -3568.7115 0 306100 -3568.7115 -3568.7115 19.616624 4.6734952 33.976699 20.199676 -3568.7115 0 306200 -3568.7115 -3568.7115 -0.10645017 -0.10624326 -0.082593515 -0.13051372 -3568.7115 0 306300 -3568.7115 -3568.7115 -0.012129009 -0.0057362927 -0.026537814 -0.0041129203 -3568.7115 0 306400 -3568.7115 -3568.7115 -0.00043927744 -0.00033527099 -0.00039704465 -0.0005855167 -3568.7115 0 306500 -3568.7115 -3568.7115 4.4567192e-08 -5.2920318e-07 -1.3498429e-06 2.0127477e-06 -3568.7115 0 306517 -3568.7115 -3568.7115 3.9347286e-07 1.7272771e-07 4.4896097e-07 5.5872989e-07 -3568.7115 0 Loop time of 1.54229 on 1 procs for 792 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 = -3568.61618999 -3568.71153153 -3568.71153153 Force two-norm initial, final = 24.4888 1.32252e-09 Force max component initial, final = 21.938 5.90506e-10 Final line search alpha, max atom move = 1 5.90506e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 71.88 Neigh | 0.23875 | 0.23875 | 0.23875 | 0.0 | 15.48 Comm | 0.071657 | 0.071657 | 0.071657 | 0.0 | 4.65 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.1223 | | | 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: 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 = 215 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 : 306517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306517 -3567.0361 -3567.0361 7837.2397 -4799.1752 5716.1018 22594.793 -3567.0361 0 306600 -3567.1466 -3567.1466 -440.86418 -533.97774 -521.95887 -266.65594 -3567.1466 0 306700 -3567.1477 -3567.1477 8.5909607 15.299164 -1.2797934 11.753512 -3567.1477 0 306800 -3567.1477 -3567.1477 39.942586 -14.329257 91.518835 42.638178 -3567.1477 0 306900 -3567.1477 -3567.1477 10.386516 4.8409168 15.822742 10.495888 -3567.1477 0 307000 -3567.1477 -3567.1477 -12.619567 -0.75087741 -20.668161 -16.439664 -3567.1477 0 307100 -3567.1477 -3567.1477 2.3226803 -1.176942 2.1024644 6.0425186 -3567.1477 0 307200 -3567.1477 -3567.1477 0.00033647947 -0.00044241768 0.000466961 0.00098489508 -3567.1477 0 307285 -3567.1477 -3567.1477 -5.9904837e-08 -2.2911137e-07 4.4602407e-08 4.7944462e-09 -3567.1477 0 Loop time of 1.94255 on 1 procs for 768 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.0361117 -3567.14773492 -3567.14773492 Force two-norm initial, final = 26.1884 2.29165e-09 Force max component initial, final = 23.8881 4.92094e-10 Final line search alpha, max atom move = 1 4.92094e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 67.67 Neigh | 0.43094 | 0.43094 | 0.43094 | 0.0 | 22.18 Comm | 0.059482 | 0.059482 | 0.059482 | 0.0 | 3.06 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1365 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 275 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307285 -3565.554 -3565.554 7570.3556 -4186.7961 4963.3504 21934.513 -3565.554 0 307300 -3565.6379 -3565.6379 -3288.3157 -843.43482 -8417.9008 -603.61153 -3565.6379 0 307400 -3565.6562 -3565.6562 1038.8579 791.50142 1091.9941 1233.0782 -3565.6562 0 307500 -3565.6566 -3565.6566 33.647625 127.60583 102.37995 -129.04291 -3565.6566 0 307600 -3565.6566 -3565.6566 5.2605828 -19.038883 14.204681 20.615951 -3565.6566 0 307700 -3565.6566 -3565.6566 -3.3996259 -11.061335 2.7066799 -1.8442226 -3565.6566 0 307800 -3565.6566 -3565.6566 -2.2455884 -3.881304 -0.59232024 -2.2631409 -3565.6566 0 307900 -3565.6566 -3565.6566 -0.14342348 0.36832308 -0.31331127 -0.48528226 -3565.6566 0 308000 -3565.6566 -3565.6566 -0.0059273365 -0.014958433 0.012358035 -0.015181612 -3565.6566 0 308028 -3565.6566 -3565.6566 -0.00072269598 -0.00028208043 -0.0012786139 -0.00060739358 -3565.6566 0 Loop time of 1.68087 on 1 procs for 743 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 = -3565.55402758 -3565.65660906 -3565.65660906 Force two-norm initial, final = 25.1725 1.72454e-06 Force max component initial, final = 23.1973 1.35255e-06 Final line search alpha, max atom move = 1 1.35255e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 67.42 Neigh | 0.3401 | 0.3401 | 0.3401 | 0.0 | 20.23 Comm | 0.086632 | 0.086632 | 0.086632 | 0.0 | 5.15 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.1198 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 308028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308028 -3564.2741 -3564.2741 6584.2844 -3444.9376 4020.318 19177.473 -3564.2741 0 308100 -3564.3509 -3564.3509 -385.78259 -1680.9368 119.62055 403.96845 -3564.3509 0 308200 -3564.3528 -3564.3528 -161.63472 -359.84015 -87.66105 -37.402952 -3564.3528 0 308300 -3564.3528 -3564.3528 0.062181978 -7.92211 -32.555605 40.664261 -3564.3528 0 308400 -3564.3528 -3564.3528 -1.0889301 0.39986671 -2.0727211 -1.5939359 -3564.3528 0 308500 -3564.3528 -3564.3528 -0.70555364 -0.53311532 0.10109065 -1.6846363 -3564.3528 0 308600 -3564.3528 -3564.3528 1.0105837 2.1079682 -1.5337174 2.4575003 -3564.3528 0 308700 -3564.3528 -3564.3528 -0.93698505 -0.03825552 -0.81032563 -1.962374 -3564.3528 0 308800 -3564.3528 -3564.3528 -0.0025650483 0.021809294 -0.053369619 0.02386518 -3564.3528 0 308900 -3564.3528 -3564.3528 -0.00049835422 -0.00036031049 -0.0006293128 -0.00050543936 -3564.3528 0 308919 -3564.3528 -3564.3528 -0.00073225017 -0.00064066259 -0.0010852425 -0.00047084542 -3564.3528 0 Loop time of 1.96471 on 1 procs for 891 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 = -3564.27409421 -3564.35284322 -3564.35284322 Force two-norm initial, final = 21.9024 1.46545e-06 Force max component initial, final = 20.2877 1.14834e-06 Final line search alpha, max atom move = 1 1.14834e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3665 | 1.3665 | 1.3665 | 0.0 | 69.55 Neigh | 0.2708 | 0.2708 | 0.2708 | 0.0 | 13.78 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 5.30 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.05 Other | | 0.2222 | | | 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: 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 = 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 : 308919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308919 -3563.248 -3563.248 5412.7516 -2577.5036 3171.7661 15643.992 -3563.248 0 309000 -3563.2992 -3563.2992 -178.92764 -617.69711 -193.68017 274.59436 -3563.2992 0 309100 -3563.3 -3563.3 -20.884893 8.7879454 -34.691688 -36.750936 -3563.3 0 309200 -3563.3001 -3563.3001 86.023882 121.6536 101.1956 35.222448 -3563.3001 0 309300 -3563.3001 -3563.3001 -50.930853 -42.008891 -61.887826 -48.895842 -3563.3001 0 309400 -3563.3001 -3563.3001 0.52924611 1.8469211 -0.3030405 0.043857781 -3563.3001 0 309500 -3563.3001 -3563.3001 0.28651462 1.7259012 -2.2426121 1.3762548 -3563.3001 0 309600 -3563.3001 -3563.3001 0.29224275 0.46700093 -0.26583034 0.67555765 -3563.3001 0 309700 -3563.3001 -3563.3001 0.036412061 0.04430605 0.041549227 0.023380906 -3563.3001 0 309721 -3563.3001 -3563.3001 0.019070294 0.0016972068 -0.015275036 0.07078871 -3563.3001 0 Loop time of 1.67736 on 1 procs for 802 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 = -3563.24797731 -3563.30006633 -3563.30006633 Force two-norm initial, final = 17.7909 7.75056e-05 Force max component initial, final = 16.5542 7.49059e-05 Final line search alpha, max atom move = 1 7.49059e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 67.39 Neigh | 0.33081 | 0.33081 | 0.33081 | 0.0 | 19.72 Comm | 0.072905 | 0.072905 | 0.072905 | 0.0 | 4.35 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.05 Other | | 0.1421 | | | 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: 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 = 274 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 : 309721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309721 -3562.5015 -3562.5015 3988.5532 -1885.6401 2339.1117 11512.188 -3562.5015 0 309800 -3562.5292 -3562.5292 -154.36476 271.30885 -42.090579 -692.31255 -3562.5292 0 309900 -3562.5297 -3562.5297 -79.755273 -178.10456 -96.553566 35.392307 -3562.5297 0 310000 -3562.5297 -3562.5297 19.511619 -32.681494 67.049915 24.166436 -3562.5297 0 310100 -3562.5297 -3562.5297 0.028394689 -4.7745163 10.676399 -5.8166989 -3562.5297 0 310200 -3562.5297 -3562.5297 0.47800047 0.68320905 0.91613828 -0.16534592 -3562.5297 0 310300 -3562.5297 -3562.5297 0.11048841 0.63609549 -0.0074946666 -0.2971356 -3562.5297 0 310400 -3562.5297 -3562.5297 0.0024993077 0.0091047706 0.009588168 -0.011195015 -3562.5297 0 310500 -3562.5297 -3562.5297 -1.7002381e-06 3.0228178e-05 3.8357532e-05 -7.3686425e-05 -3562.5297 0 310600 -3562.5297 -3562.5297 6.8419115e-08 -5.6883876e-07 1.1720556e-06 -3.9795944e-07 -3562.5297 0 310611 -3562.5297 -3562.5297 -4.3949641e-08 1.190025e-07 -4.9899246e-08 -2.0095218e-07 -3562.5297 0 Loop time of 2.06652 on 1 procs for 890 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 = -3562.50152979 -3562.52972895 -3562.52972895 Force two-norm initial, final = 13.0826 5.94746e-10 Force max component initial, final = 12.1848 2.12691e-10 Final line search alpha, max atom move = 1 2.12691e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 72.46 Neigh | 0.30719 | 0.30719 | 0.30719 | 0.0 | 14.87 Comm | 0.065065 | 0.065065 | 0.065065 | 0.0 | 3.15 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.1956 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 214 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310611 -3562.0455 -3562.0455 2390.2866 -1144.3519 1323.2101 6992.0017 -3562.0455 0 310700 -3562.0561 -3562.0561 56.156141 88.327001 331.64321 -251.50178 -3562.0561 0 310800 -3562.0562 -3562.0562 -4.5965259 -4.6494881 -20.483246 11.343156 -3562.0562 0 310900 -3562.0562 -3562.0562 0.54155454 10.531314 -4.2979422 -4.6087085 -3562.0562 0 311000 -3562.0562 -3562.0562 0.32352786 -0.18326522 1.6383162 -0.48446741 -3562.0562 0 311100 -3562.0562 -3562.0562 0.11522594 0.084102609 -0.24281757 0.50439277 -3562.0562 0 311200 -3562.0562 -3562.0562 0.25268084 0.34064758 -0.079701056 0.49709599 -3562.0562 0 311300 -3562.0562 -3562.0562 0.40827761 0.54000623 0.67626303 0.008563586 -3562.0562 0 311400 -3562.0562 -3562.0562 -0.37304074 -0.37359115 -0.50169853 -0.24383253 -3562.0562 0 311500 -3562.0562 -3562.0562 -0.0078747842 -0.0065121504 -0.010110594 -0.0070016077 -3562.0562 0 311600 -3562.0562 -3562.0562 -8.1451327e-06 1.5310056e-05 -1.0165964e-05 -2.957949e-05 -3562.0562 0 311700 -3562.0562 -3562.0562 1.0243962e-06 6.2673316e-07 1.2392298e-06 1.2072258e-06 -3562.0562 0 311705 -3562.0562 -3562.0562 2.0652687e-07 5.5335506e-06 -5.0676547e-06 1.5368473e-07 -3562.0562 0 Loop time of 2.25705 on 1 procs for 1094 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 = -3562.04550793 -3562.05617099 -3562.05617099 Force two-norm initial, final = 7.93062 8.00106e-09 Force max component initial, final = 7.40181 5.8586e-09 Final line search alpha, max atom move = 1 5.8586e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.687 | 1.687 | 1.687 | 0.0 | 74.74 Neigh | 0.24351 | 0.24351 | 0.24351 | 0.0 | 10.79 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 4.56 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.05 Other | | 0.2223 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 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 : 311705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311705 -3561.8828 -3561.8828 841.82384 -496.82939 480.15821 2542.1427 -3561.8828 0 311800 -3561.8842 -3561.8842 -63.537745 -170.75391 -82.45297 62.593641 -3561.8842 0 311900 -3561.8843 -3561.8843 0.83666642 6.2649896 -6.7070968 2.9521064 -3561.8843 0 312000 -3561.8843 -3561.8843 -0.26264488 -0.014496655 0.3078441 -1.0812821 -3561.8843 0 312100 -3561.8843 -3561.8843 0.0043016011 0.0078214542 0.011309051 -0.0062257016 -3561.8843 0 312200 -3561.8843 -3561.8843 0.00025679519 0.00033510144 0.00019807291 0.0002372112 -3561.8843 0 312300 -3561.8843 -3561.8843 -9.4638112e-06 -1.5610807e-05 -2.7550022e-07 -1.2505126e-05 -3561.8843 0 312392 -3561.8843 -3561.8843 2.0780378e-07 2.6328407e-07 1.1171962e-07 2.4840765e-07 -3561.8843 0 Loop time of 1.33885 on 1 procs for 687 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 = -3561.88282059 -3561.88425901 -3561.88425901 Force two-norm initial, final = 2.8981 4.84857e-10 Force max component initial, final = 2.69143 2.78758e-10 Final line search alpha, max atom move = 1 2.78758e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 74.71 Neigh | 0.13533 | 0.13533 | 0.13533 | 0.0 | 10.11 Comm | 0.045556 | 0.045556 | 0.045556 | 0.0 | 3.40 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.012949 | 0.012949 | 0.012949 | 0.0 | 0.97 Other | | 0.1446 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 122 Dangerous builds = 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 : 312392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312392 -3562.0128 -3562.0128 -705.67359 204.56884 -374.99644 -1946.5932 -3562.0128 0 312400 -3562.0133 -3562.0133 124.55751 172.67642 179.8402 21.155904 -3562.0133 0 312500 -3562.0136 -3562.0136 17.578857 44.334072 -4.0430009 12.445498 -3562.0136 0 312600 -3562.0136 -3562.0136 -1.6136 -0.61682815 -2.383731 -1.8402407 -3562.0136 0 312700 -3562.0136 -3562.0136 -1.4558804 -4.6447688 0.35054378 -0.073416294 -3562.0136 0 312800 -3562.0136 -3562.0136 -0.63857795 -0.75204575 -0.57004643 -0.59364167 -3562.0136 0 312900 -3562.0136 -3562.0136 -0.055436778 -0.00022203723 -0.12329842 -0.042789879 -3562.0136 0 313000 -3562.0136 -3562.0136 -0.14704681 -0.076078045 -0.18168403 -0.18337835 -3562.0136 0 313100 -3562.0136 -3562.0136 -0.0013765662 0.0033996872 0.0060548972 -0.013584283 -3562.0136 0 313200 -3562.0136 -3562.0136 -0.0071488367 -0.0068701754 -0.0095101619 -0.0050661728 -3562.0136 0 313300 -3562.0136 -3562.0136 -2.8961061e-05 -5.7212569e-05 4.9499997e-06 -3.4620613e-05 -3562.0136 0 313400 -3562.0136 -3562.0136 9.2833693e-07 -1.1313884e-07 2.4711125e-06 4.2703712e-07 -3562.0136 0 313467 -3562.0136 -3562.0136 4.4795415e-08 1.9351407e-08 4.2427978e-08 7.260686e-08 -3562.0136 0 Loop time of 1.88922 on 1 procs for 1075 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 = -3562.01278889 -3562.01356666 -3562.01356666 Force two-norm initial, final = 2.1836 1.50065e-10 Force max component initial, final = 2.06098 7.68736e-11 Final line search alpha, max atom move = 1 7.68736e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 80.12 Neigh | 0.14178 | 0.14178 | 0.14178 | 0.0 | 7.50 Comm | 0.064903 | 0.064903 | 0.064903 | 0.0 | 3.44 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.06 Other | | 0.1674 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 126 Dangerous builds = 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 : 313467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313467 -3562.4363 -3562.4363 -1991.7796 1198.9768 -1143.3114 -6031.0041 -3562.4363 0 313500 -3562.4441 -3562.4441 -212.41483 598.59479 -904.15761 -331.68167 -3562.4441 0 313600 -3562.4446 -3562.4446 5.7422072 3.7280714 3.5143794 9.9841708 -3562.4446 0 313700 -3562.4447 -3562.4447 -6.2178879 7.7313512 -25.437887 -0.94712837 -3562.4447 0 313800 -3562.4447 -3562.4447 3.6303081 0.40266374 3.5446049 6.9436557 -3562.4447 0 313900 -3562.4447 -3562.4447 -0.062251657 0.74424673 -0.35180802 -0.57919368 -3562.4447 0 314000 -3562.4447 -3562.4447 -0.0026778997 -0.0027109327 -0.002879924 -0.0024428423 -3562.4447 0 314100 -3562.4447 -3562.4447 3.6955643e-06 2.1647442e-05 1.7340821e-05 -2.790157e-05 -3562.4447 0 314200 -3562.4447 -3562.4447 -2.482617e-05 -1.1547799e-05 -1.9887497e-05 -4.3043214e-05 -3562.4447 0 314270 -3562.4447 -3562.4447 -2.405431e-08 -2.5808797e-08 -4.1839473e-08 -4.5146595e-09 -3562.4447 0 Loop time of 1.47409 on 1 procs for 803 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 = -3562.43630778 -3562.4446525 -3562.4446525 Force two-norm initial, final = 6.8776 1.36561e-10 Force max component initial, final = 6.38521 4.42929e-11 Final line search alpha, max atom move = 1 4.42929e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 73.46 Neigh | 0.21382 | 0.21382 | 0.21382 | 0.0 | 14.51 Comm | 0.052156 | 0.052156 | 0.052156 | 0.0 | 3.54 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.06 Other | | 0.1241 | | | 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: 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 = 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 : 314270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314270 -3563.151 -3563.151 -3292.1904 1832.0232 -1771.2311 -9937.3634 -3563.151 0 314300 -3563.1722 -3563.1722 -45.191023 -251.65669 192.91084 -76.82722 -3563.1722 0 314400 -3563.1743 -3563.1743 52.674212 10.465501 85.999015 61.55812 -3563.1743 0 314500 -3563.1743 -3563.1743 -36.357911 -45.949504 -17.301009 -45.823222 -3563.1743 0 314600 -3563.1743 -3563.1743 8.4709239 11.60604 11.297995 2.5087364 -3563.1743 0 314700 -3563.1743 -3563.1743 1.2268864 0.82417544 3.1064574 -0.24997373 -3563.1743 0 314800 -3563.1743 -3563.1743 0.20544405 0.18580482 0.28850757 0.14201977 -3563.1743 0 314900 -3563.1743 -3563.1743 7.3582113e-06 -0.0014607865 0.00096187323 0.00052098795 -3563.1743 0 315000 -3563.1743 -3563.1743 -0.00026166103 0.00019787858 0.00019751129 -0.0011803729 -3563.1743 0 315087 -3563.1743 -3563.1743 9.9462618e-08 2.4606316e-07 1.2794578e-07 -7.5621087e-08 -3563.1743 0 Loop time of 1.64619 on 1 procs for 817 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 = -3563.15096005 -3563.17432909 -3563.17432909 Force two-norm initial, final = 11.2939 3.32201e-10 Force max component initial, final = 10.52 2.60441e-10 Final line search alpha, max atom move = 1 2.60441e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 73.02 Neigh | 0.23267 | 0.23267 | 0.23267 | 0.0 | 14.13 Comm | 0.071948 | 0.071948 | 0.071948 | 0.0 | 4.37 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.1385 | | | 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: 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 = 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 : 315087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315087 -3564.144 -3564.144 -4670.5991 2335.5766 -2710.7282 -13636.646 -3564.144 0 315100 -3564.1807 -3564.1807 307.03036 401.44643 443.90303 75.741628 -3564.1807 0 315200 -3564.1889 -3564.1889 -21.204849 -8.3131213 -41.982652 -13.318774 -3564.1889 0 315300 -3564.189 -3564.189 11.207711 -6.0994213 50.498424 -10.775872 -3564.189 0 315400 -3564.189 -3564.189 0.94949502 0.72770845 1.1742588 0.94651781 -3564.189 0 315500 -3564.189 -3564.189 0.97382591 1.1137552 1.154426 0.65329654 -3564.189 0 315600 -3564.189 -3564.189 1.0192262 0.2450691 1.0314141 1.7811953 -3564.189 0 315700 -3564.189 -3564.189 0.29872025 0.31202317 0.36320571 0.22093187 -3564.189 0 315800 -3564.189 -3564.189 0.14417394 -0.027823911 0.26586785 0.19447789 -3564.189 0 315900 -3564.189 -3564.189 -0.19789882 -0.23918766 -0.086453874 -0.26805494 -3564.189 0 316000 -3564.189 -3564.189 -0.28478916 -0.29366315 -0.36050014 -0.20020419 -3564.189 0 316100 -3564.189 -3564.189 -0.07352779 -0.21264011 0.14094476 -0.14888801 -3564.189 0 316200 -3564.189 -3564.189 0.02031191 0.21495284 -0.23715728 0.083140169 -3564.189 0 316300 -3564.189 -3564.189 0.00081249454 0.0026519109 0.0029154897 -0.003129917 -3564.189 0 316400 -3564.189 -3564.189 4.4589453e-07 -1.9060309e-05 -1.7447886e-05 3.7845879e-05 -3564.189 0 316500 -3564.189 -3564.189 -3.2810486e-06 -3.8437301e-06 -3.6152571e-06 -2.3841586e-06 -3564.189 0 316585 -3564.189 -3564.189 -9.0163215e-08 -2.4476202e-07 1.2997311e-07 -1.5570073e-07 -3564.189 0 Loop time of 2.63897 on 1 procs for 1498 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 = -3564.14402879 -3564.18903915 -3564.18903915 Force two-norm initial, final = 15.5189 3.42406e-10 Force max component initial, final = 14.4339 2.59003e-10 Final line search alpha, max atom move = 1 2.59003e-10 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0591 | 2.0591 | 2.0591 | 0.0 | 78.03 Neigh | 0.2205 | 0.2205 | 0.2205 | 0.0 | 8.36 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 4.68 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.06 Other | | 0.234 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 206 Dangerous builds = 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 : 316585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316585 -3565.3907 -3565.3907 -5736.5996 2924.3806 -3476.3588 -16657.821 -3565.3907 0 316600 -3565.4495 -3565.4495 -864.22825 1026.4749 -687.99781 -2931.1619 -3565.4495 0 316700 -3565.4597 -3565.4597 442.51152 687.92517 168.87317 470.73622 -3565.4597 0 316800 -3565.4599 -3565.4599 -31.188587 -95.242783 40.900732 -39.223709 -3565.4599 0 316900 -3565.4599 -3565.4599 -1.7771003 -2.6449537 -0.091484929 -2.5948623 -3565.4599 0 317000 -3565.4599 -3565.4599 -13.189157 -28.266778 -16.373315 5.0726224 -3565.4599 0 317100 -3565.4599 -3565.4599 0.41475313 0.61101693 0.48128151 0.15196095 -3565.4599 0 317200 -3565.4599 -3565.4599 -0.019352601 0.00055294308 -0.0050778227 -0.053532922 -3565.4599 0 317300 -3565.4599 -3565.4599 0.039076297 0.025043101 0.030337189 0.061848601 -3565.4599 0 317400 -3565.4599 -3565.4599 0.00023927713 -0.00064677342 -0.0044673918 0.0058319966 -3565.4599 0 317473 -3565.4599 -3565.4599 -5.4189523e-06 3.5186005e-05 0.00017055906 -0.00022200192 -3565.4599 0 Loop time of 1.55487 on 1 procs for 888 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 = -3565.39071931 -3565.45987771 -3565.45987771 Force two-norm initial, final = 19.0148 2.99346e-07 Force max component initial, final = 17.6279 2.34937e-07 Final line search alpha, max atom move = 1 2.34937e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 73.31 Neigh | 0.22039 | 0.22039 | 0.22039 | 0.0 | 14.17 Comm | 0.059447 | 0.059447 | 0.059447 | 0.0 | 3.82 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.1341 | | | 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: 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 = 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 : 317473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317473 -3566.8412 -3566.8412 -6598.7511 3529.8535 -4255.6414 -19070.466 -3566.8412 0 317500 -3566.9249 -3566.9249 57.124875 473.3737 -301.44165 -0.55742463 -3566.9249 0 317600 -3566.9319 -3566.9319 3.2238194 -154.08469 -49.755641 213.51179 -3566.9319 0 317700 -3566.9326 -3566.9326 -79.698263 -72.150699 -68.400565 -98.543526 -3566.9326 0 317800 -3566.9326 -3566.9326 24.446022 57.283787 -41.167194 57.221473 -3566.9326 0 317900 -3566.9326 -3566.9326 -3.6112707 -1.7514861 -7.4833391 -1.5989869 -3566.9326 0 318000 -3566.9326 -3566.9326 -5.9803146 -9.9870293 -6.9734225 -0.98049212 -3566.9326 0 318100 -3566.9326 -3566.9326 -1.1274275 -1.7144243 -0.65708736 -1.010771 -3566.9326 0 318200 -3566.9326 -3566.9326 -9.5284041e-05 0.028107542 -0.017637453 -0.010755941 -3566.9326 0 318300 -3566.9326 -3566.9326 0.00011328585 9.2848701e-05 2.0391805e-05 0.00022661703 -3566.9326 0 318400 -3566.9326 -3566.9326 -4.0283237e-05 -5.3854115e-05 -7.5644989e-05 8.6493929e-06 -3566.9326 0 318500 -3566.9326 -3566.9326 -2.7848375e-07 -9.8421396e-07 -3.6160576e-07 5.1036846e-07 -3566.9326 0 318600 -3566.9326 -3566.9326 -1.4909586e-07 -1.76702e-07 -5.5890159e-07 2.88316e-07 -3566.9326 0 318608 -3566.9326 -3566.9326 -8.1930189e-09 1.6303317e-07 -1.0970664e-07 -7.7905585e-08 -3566.9326 0 Loop time of 2.10756 on 1 procs for 1135 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 = -3566.84124194 -3566.93261082 -3566.93261082 Force two-norm initial, final = 21.8542 2.90954e-10 Force max component initial, final = 20.1755 1.7241e-10 Final line search alpha, max atom move = 1 1.7241e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 73.80 Neigh | 0.29721 | 0.29721 | 0.29721 | 0.0 | 14.10 Comm | 0.077477 | 0.077477 | 0.077477 | 0.0 | 3.68 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.06 Other | | 0.176 | | | 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: 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 = 282 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 : 318608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318608 -3568.3993 -3568.3993 -6955.4527 4181.6743 -4897.2743 -20150.758 -3568.3993 0 318700 -3568.5004 -3568.5004 448.25582 881.33185 -428.83197 892.26758 -3568.5004 0 318800 -3568.5018 -3568.5018 -73.134604 -228.75398 27.432462 -18.082294 -3568.5018 0 318900 -3568.5018 -3568.5018 28.455892 33.660661 -7.8309031 59.537917 -3568.5018 0 319000 -3568.5018 -3568.5018 6.1011846 25.916926 1.4818555 -9.0952272 -3568.5018 0 319100 -3568.5018 -3568.5018 -2.4570396 1.6599873 -1.4119702 -7.619136 -3568.5018 0 319200 -3568.5018 -3568.5018 -0.091958072 0.2873475 -0.11541973 -0.44780198 -3568.5018 0 319300 -3568.5018 -3568.5018 -0.020602751 -0.0072532602 -0.052817444 -0.0017375496 -3568.5018 0 319400 -3568.5018 -3568.5018 2.3723722e-05 6.1548375e-05 1.523533e-05 -5.6125402e-06 -3568.5018 0 319500 -3568.5018 -3568.5018 2.4656577e-08 -1.9097266e-08 1.6466913e-07 -7.1602128e-08 -3568.5018 0 319516 -3568.5018 -3568.5018 3.6954073e-08 2.8403317e-08 2.4722584e-08 5.7736317e-08 -3568.5018 0 Loop time of 1.68054 on 1 procs for 908 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 = -3568.39929786 -3568.50181761 -3568.50181761 Force two-norm initial, final = 23.2636 9.89956e-11 Force max component initial, final = 21.3119 6.10667e-11 Final line search alpha, max atom move = 1 6.10667e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 71.74 Neigh | 0.2708 | 0.2708 | 0.2708 | 0.0 | 16.11 Comm | 0.064292 | 0.064292 | 0.064292 | 0.0 | 3.83 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.1387 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 255 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319516 -3569.8932 -3569.8932 -6490.8401 4778.4459 -5355.8002 -18895.166 -3569.8932 0 319600 -3569.984 -3569.984 58.81614 420.13679 -465.68191 221.99354 -3569.984 0 319700 -3569.9852 -3569.9852 -57.764529 -133.39908 8.0254092 -47.919913 -3569.9852 0 319800 -3569.9852 -3569.9852 1.6249015 -3.2403477 8.4044882 -0.28943596 -3569.9852 0 319900 -3569.9852 -3569.9852 2.88806 5.1949252 0.19792649 3.2713282 -3569.9852 0 320000 -3569.9852 -3569.9852 0.91754034 -1.1433969 0.50251889 3.3934991 -3569.9852 0 320100 -3569.9852 -3569.9852 -0.0068641812 -0.039817121 0.048828566 -0.029603988 -3569.9852 0 320157 -3569.9852 -3569.9852 0.0041768208 0.0037599505 0.013720995 -0.0049504832 -3569.9852 0 Loop time of 1.24033 on 1 procs for 641 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 = -3569.89316343 -3569.98520646 -3569.98520646 Force two-norm initial, final = 22.2056 1.86263e-05 Force max component initial, final = 19.9777 1.45046e-05 Final line search alpha, max atom move = 1 1.45046e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8584 | 0.8584 | 0.8584 | 0.0 | 69.21 Neigh | 0.23371 | 0.23371 | 0.23371 | 0.0 | 18.84 Comm | 0.047256 | 0.047256 | 0.047256 | 0.0 | 3.81 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.1001 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 320157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320157 -3571.0633 -3571.0633 -5000.7086 5117.5537 -5577.1143 -14542.565 -3571.0633 0 320200 -3571.1152 -3571.1152 -638.37882 -297.04202 -956.64601 -661.44845 -3571.1152 0 320300 -3571.118 -3571.118 -24.45014 -49.345881 -29.135314 5.1307761 -3571.118 0 320400 -3571.118 -3571.118 25.414462 32.482912 29.28218 14.478294 -3571.118 0 320500 -3571.118 -3571.118 -2.5711674 -2.7600843 -1.6758566 -3.2775611 -3571.118 0 320600 -3571.118 -3571.118 0.07105392 0.30219131 0.12788467 -0.21691423 -3571.118 0 320700 -3571.118 -3571.118 -0.55247063 -0.3832373 -0.64525056 -0.62892404 -3571.118 0 320800 -3571.118 -3571.118 0.38210962 0.45185074 0.32651888 0.36795924 -3571.118 0 320900 -3571.118 -3571.118 -0.43039959 -0.13385223 -0.50261636 -0.65473019 -3571.118 0 321000 -3571.118 -3571.118 -0.18772339 -0.10027492 -0.38500902 -0.077886225 -3571.118 0 321100 -3571.118 -3571.118 -0.13480842 -0.089907512 -0.099627456 -0.2148903 -3571.118 0 321200 -3571.118 -3571.118 -0.16238492 -0.097594065 -0.25244077 -0.13711994 -3571.118 0 321300 -3571.118 -3571.118 0.012640072 -0.057155497 0.097155029 -0.0020793161 -3571.118 0 321400 -3571.118 -3571.118 0.019376959 0.027955711 0.045647497 -0.01547233 -3571.118 0 321500 -3571.118 -3571.118 0.0011132347 0.0044079297 0.0043095998 -0.0053778254 -3571.118 0 321600 -3571.118 -3571.118 4.9849605e-05 -0.00070337888 -0.00065908928 0.001512017 -3571.118 0 321700 -3571.118 -3571.118 4.0091502e-07 3.1228582e-07 4.5958073e-07 4.3087852e-07 -3571.118 0 321790 -3571.118 -3571.118 2.5225425e-07 5.4191163e-07 -9.9724557e-08 3.1457568e-07 -3571.118 0 Loop time of 3.06967 on 1 procs for 1633 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 = -3571.06330444 -3571.11803158 -3571.11803158 Force two-norm initial, final = 17.9504 6.77172e-10 Force max component initial, final = 15.3713 5.72561e-10 Final line search alpha, max atom move = 1 5.72561e-10 Iterations, force evaluations = 1633 3266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.354 | 2.354 | 2.354 | 0.0 | 76.69 Neigh | 0.27001 | 0.27001 | 0.27001 | 0.0 | 8.80 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 4.68 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.06 Other | | 0.2998 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 321790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321790 -3571.5755 -3571.5755 -2040.7673 5410.2063 -5259.6601 -6272.8482 -3571.5755 0 321800 -3571.584 -3571.584 -3827.6145 -5020.5744 -2581.2201 -3881.0489 -3571.584 0 321900 -3571.5863 -3571.5863 -36.581202 -135.34591 -12.554989 38.157295 -3571.5863 0 322000 -3571.5863 -3571.5863 0.67847796 -0.12545644 1.5667645 0.59412586 -3571.5863 0 322100 -3571.5863 -3571.5863 -2.293743 -2.0840527 -2.0893679 -2.7078084 -3571.5863 0 322200 -3571.5863 -3571.5863 -1.1052181 -1.1920045 -1.3597381 -0.76391159 -3571.5863 0 322260 -3571.5863 -3571.5863 -0.075040367 -0.14649631 -0.14107909 0.0624543 -3571.5863 0 Loop time of 0.997109 on 1 procs for 470 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 = -3571.5754865 -3571.58630808 -3571.58630808 Force two-norm initial, final = 10.5672 0.000327122 Force max component initial, final = 6.62895 0.000154771 Final line search alpha, max atom move = 1 0.000154771 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72535 | 0.72535 | 0.72535 | 0.0 | 72.75 Neigh | 0.16209 | 0.16209 | 0.16209 | 0.0 | 16.26 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 3.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.07407 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 322260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322260 -3571.1423 -3571.1423 2140.8847 5241.4361 -4399.8387 5581.0567 -3571.1423 0 322300 -3571.1499 -3571.1499 -108.3113 -194.21046 135.00405 -265.7275 -3571.1499 0 322400 -3571.1502 -3571.1502 -33.180215 -141.0702 61.542061 -20.012504 -3571.1502 0 322500 -3571.1503 -3571.1503 -14.149914 2.2360616 9.048905 -53.734708 -3571.1503 0 322600 -3571.1503 -3571.1503 -3.2405831 -2.7296084 -3.9008947 -3.0912463 -3571.1503 0 322700 -3571.1503 -3571.1503 1.0824133 5.3369157 2.7765166 -4.8661924 -3571.1503 0 322800 -3571.1503 -3571.1503 -0.092187117 -0.042997891 -0.16078927 -0.072774187 -3571.1503 0 322900 -3571.1503 -3571.1503 0.022105667 0.016255868 0.034892984 0.015168148 -3571.1503 0 323000 -3571.1503 -3571.1503 -0.010364268 -0.0054461793 -0.0017332241 -0.023913402 -3571.1503 0 323100 -3571.1503 -3571.1503 2.5691853e-05 -1.8830641e-05 4.4733093e-05 5.1173107e-05 -3571.1503 0 323190 -3571.1503 -3571.1503 7.572175e-07 6.3496539e-07 6.2240203e-07 1.0142851e-06 -3571.1503 0 Loop time of 1.72514 on 1 procs for 930 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 = -3571.14229581 -3571.15025309 -3571.15025309 Force two-norm initial, final = 9.50536 1.93633e-09 Force max component initial, final = 5.89739 1.07176e-09 Final line search alpha, max atom move = 1 1.07176e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 71.28 Neigh | 0.27857 | 0.27857 | 0.27857 | 0.0 | 16.15 Comm | 0.077977 | 0.077977 | 0.077977 | 0.0 | 4.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.05 Other | | 0.1377 | | | 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 = 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 : 323190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323190 -3569.7061 -3569.7061 6756.9155 4503.6025 -3117.3588 18884.503 -3569.7061 0 323200 -3569.7685 -3569.7685 6700.9878 3316.7215 11263.378 5522.8636 -3569.7685 0 323300 -3569.7862 -3569.7862 -58.887332 -19.445627 -114.73295 -42.483417 -3569.7862 0 323400 -3569.7864 -3569.7864 3.8462244 15.852566 13.509032 -17.822925 -3569.7864 0 323500 -3569.7865 -3569.7865 -5.1017855 -10.882877 -3.8448282 -0.57765181 -3569.7865 0 323600 -3569.7865 -3569.7865 -7.2324659 -11.957244 -1.9750374 -7.7651165 -3569.7865 0 323700 -3569.7865 -3569.7865 -0.016030247 0.074009552 0.1395861 -0.2616864 -3569.7865 0 323766 -3569.7865 -3569.7865 0.19017259 0.28281432 0.092279753 0.19542369 -3569.7865 0 Loop time of 1.16974 on 1 procs for 576 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 = -3569.70609387 -3569.78647003 -3569.78647003 Force two-norm initial, final = 21.6618 0.000378512 Force max component initial, final = 19.9565 0.000298941 Final line search alpha, max atom move = 1 0.000298941 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73792 | 0.73792 | 0.73792 | 0.0 | 63.08 Neigh | 0.29511 | 0.29511 | 0.29511 | 0.0 | 25.23 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 4.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.08847 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 264 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 : 323766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323766 -3567.5167 -3567.5167 10634.674 3327.5782 -1822.7921 30399.237 -3567.5167 0 323800 -3567.701 -3567.701 -1996.2364 1506.6733 -4494.8164 -3000.5662 -3567.701 0 323900 -3567.7122 -3567.7122 -98.947211 189.04441 -273.19976 -212.68628 -3567.7122 0 324000 -3567.7126 -3567.7126 10.253089 -67.489899 55.047407 43.20176 -3567.7126 0 324100 -3567.7126 -3567.7126 2.0702451 -1.3156958 -41.650896 49.177327 -3567.7126 0 324200 -3567.7126 -3567.7126 -3.2177795 -6.1122296 1.7826915 -5.3238004 -3567.7126 0 324300 -3567.7126 -3567.7126 -2.1107798 -2.3925231 -4.220415 0.28059881 -3567.7126 0 324400 -3567.7126 -3567.7126 0.41731584 0.56788997 0.20190131 0.48215625 -3567.7126 0 324500 -3567.7126 -3567.7126 0.0010044543 0.079099362 -0.052238965 -0.023847033 -3567.7126 0 324600 -3567.7126 -3567.7126 0.0040227906 0.0062833682 0.0045125993 0.0012724042 -3567.7126 0 324700 -3567.7126 -3567.7126 0.00021283858 0.00067455745 0.00041774598 -0.00045378768 -3567.7126 0 324800 -3567.7126 -3567.7126 -1.8538566e-08 -1.4866766e-07 2.0698619e-07 -1.1393423e-07 -3567.7126 0 324833 -3567.7126 -3567.7126 4.5165538e-07 6.6023637e-07 3.1934542e-07 3.7538434e-07 -3567.7126 0 Loop time of 2.05375 on 1 procs for 1067 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 = -3567.51665582 -3567.71264206 -3567.71264206 Force two-norm initial, final = 33.8234 8.72521e-10 Force max component initial, final = 32.1332 6.98226e-10 Final line search alpha, max atom move = 1 6.98226e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 72.04 Neigh | 0.32512 | 0.32512 | 0.32512 | 0.0 | 15.83 Comm | 0.077687 | 0.077687 | 0.077687 | 0.0 | 3.78 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.06 Other | | 0.17 | | | 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: 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 = 300 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 : 324833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324833 -3564.9677 -3564.9677 12873.706 1685.6799 -700.00828 37635.446 -3564.9677 0 324900 -3565.2491 -3565.2491 -724.16263 -1421.1917 -1117.1842 365.88805 -3565.2491 0 325000 -3565.2546 -3565.2546 218.16815 372.97493 -418.56566 700.09517 -3565.2546 0 325100 -3565.2549 -3565.2549 -136.32121 -0.94097179 -200.72971 -207.29296 -3565.2549 0 325200 -3565.2549 -3565.2549 -1.0518145 -2.4107312 2.452596 -3.1973085 -3565.2549 0 325300 -3565.2549 -3565.2549 0.69497763 0.44521352 0.86541568 0.77430368 -3565.2549 0 325400 -3565.2549 -3565.2549 -0.028614676 -0.25299508 -0.4168324 0.58398345 -3565.2549 0 325500 -3565.2549 -3565.2549 -0.0053412532 -0.015488138 0.0078864993 -0.0084221206 -3565.2549 0 325600 -3565.2549 -3565.2549 -1.1807919e-05 -9.0079867e-06 -9.2223135e-06 -1.7193457e-05 -3565.2549 0 325625 -3565.2549 -3565.2549 -7.5373349e-07 -3.1293751e-07 2.4055732e-07 -2.1888203e-06 -3565.2549 0 Loop time of 1.56635 on 1 procs for 792 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 = -3564.96770927 -3565.2548811 -3565.2548811 Force two-norm initial, final = 41.6022 2.35794e-09 Force max component initial, final = 39.7983 2.31441e-09 Final line search alpha, max atom move = 1 2.31441e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 67.28 Neigh | 0.31112 | 0.31112 | 0.31112 | 0.0 | 19.86 Comm | 0.073041 | 0.073041 | 0.073041 | 0.0 | 4.66 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.1274 | | | 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: 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 = 265 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 : 325625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325625 -3562.386 -3562.386 13618.086 255.27422 135.5607 40463.423 -3562.386 0 325700 -3562.7008 -3562.7008 303.50359 -539.32121 1512.2235 -62.3915 -3562.7008 0 325800 -3562.7071 -3562.7071 3.8196164 5.8865155 -157.37197 162.9443 -3562.7071 0 325900 -3562.7072 -3562.7072 -55.880699 -108.59351 -198.06437 139.01578 -3562.7072 0 326000 -3562.7073 -3562.7073 -27.432601 -62.160042 -12.321759 -7.8160019 -3562.7073 0 326100 -3562.7073 -3562.7073 -3.3732964 1.8053786 -17.430606 5.5053387 -3562.7073 0 326200 -3562.7073 -3562.7073 -0.1756756 0.61635392 -0.30792274 -0.83545798 -3562.7073 0 326300 -3562.7073 -3562.7073 0.01591885 0.059022726 -0.096255046 0.084988872 -3562.7073 0 326400 -3562.7073 -3562.7073 0.028720176 -0.054502548 0.23811831 -0.097455237 -3562.7073 0 326477 -3562.7073 -3562.7073 -0.0011836161 -0.00076176377 0.012180539 -0.014969623 -3562.7073 0 Loop time of 2.65007 on 1 procs for 852 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 = -3562.38595966 -3562.70725633 -3562.70725633 Force two-norm initial, final = 44.6496 2.05403e-05 Force max component initial, final = 42.8101 1.58367e-05 Final line search alpha, max atom move = 1 1.58367e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9016 | 1.9016 | 1.9016 | 0.0 | 71.76 Neigh | 0.42662 | 0.42662 | 0.42662 | 0.0 | 16.10 Comm | 0.099722 | 0.099722 | 0.099722 | 0.0 | 3.76 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.04 Other | | 0.2209 | | | 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: 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 = 327 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 : 326477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326477 -3559.9637 -3559.9637 13150.024 -788.64583 432.92049 39805.796 -3559.9637 0 326500 -3560.2379 -3560.2379 -538.45284 -366.14179 -250.1231 -999.09365 -3560.2379 0 326600 -3560.2682 -3560.2682 136.389 57.913686 119.88894 231.36437 -3560.2682 0 326700 -3560.2688 -3560.2688 -12.496113 115.04622 -111.66785 -40.866715 -3560.2688 0 326800 -3560.2688 -3560.2688 -11.884743 -17.286881 -16.095596 -2.2717518 -3560.2688 0 326900 -3560.2689 -3560.2689 -4.9551569 -4.6563316 -1.3664111 -8.8427281 -3560.2689 0 327000 -3560.2689 -3560.2689 2.1835413 2.9669243 4.7581501 -1.1744506 -3560.2689 0 327100 -3560.2689 -3560.2689 -0.090707422 -1.6536805 0.29983697 1.0817213 -3560.2689 0 327200 -3560.2689 -3560.2689 -0.021662083 -0.20165457 0.1981976 -0.061529276 -3560.2689 0 327300 -3560.2689 -3560.2689 -0.0051658828 -0.0053318747 -0.0050712071 -0.0050945666 -3560.2689 0 327400 -3560.2689 -3560.2689 1.7269949e-05 9.0669451e-06 4.6919958e-05 -4.177056e-06 -3560.2689 0 327483 -3560.2689 -3560.2689 -1.1553212e-07 2.7244031e-07 8.4631939e-09 -6.2749985e-07 -3560.2689 0 Loop time of 2.3332 on 1 procs for 1006 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 = -3559.963705 -3560.26885596 -3560.26885596 Force two-norm initial, final = 43.9032 7.27456e-10 Force max component initial, final = 42.1372 6.6422e-10 Final line search alpha, max atom move = 1 6.6422e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5676 | 1.5676 | 1.5676 | 0.0 | 67.19 Neigh | 0.47759 | 0.47759 | 0.47759 | 0.0 | 20.47 Comm | 0.090756 | 0.090756 | 0.090756 | 0.0 | 3.89 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.05 Other | | 0.1959 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 333 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327483 -3557.7906 -3557.7906 12023.066 -1483.032 612.48963 36939.741 -3557.7906 0 327500 -3558.0178 -3558.0178 -1763.9851 -1978.6225 -1964.0996 -1349.2331 -3558.0178 0 327600 -3558.0514 -3558.0514 -349.8809 -1660.3377 39.104954 571.59004 -3558.0514 0 327700 -3558.053 -3558.053 -144.8548 -215.44155 -142.19875 -76.924102 -3558.053 0 327800 -3558.0531 -3558.0531 -19.765137 35.620518 -96.398761 1.482832 -3558.0531 0 327900 -3558.0532 -3558.0532 -26.761347 -18.917748 -19.991589 -41.374706 -3558.0532 0 328000 -3558.0532 -3558.0532 1.5918645 4.1023612 0.26155614 0.41167605 -3558.0532 0 328100 -3558.0532 -3558.0532 -0.31574436 -0.22301843 0.33884478 -1.0630594 -3558.0532 0 328200 -3558.0532 -3558.0532 0.00023178716 0.0014138182 0.0029031697 -0.0036216264 -3558.0532 0 328300 -3558.0532 -3558.0532 -2.5514779e-05 -1.6079698e-05 -3.7103687e-05 -2.3360952e-05 -3558.0532 0 328360 -3558.0532 -3558.0532 -1.8910647e-07 3.7904989e-07 -1.012559e-06 6.6189665e-08 -3558.0532 0 Loop time of 1.86719 on 1 procs for 877 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 = -3557.7906166 -3558.05315568 -3558.05315568 Force two-norm initial, final = 40.7428 1.20476e-09 Force max component initial, final = 39.1247 1.07296e-09 Final line search alpha, max atom move = 1 1.07296e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 68.04 Neigh | 0.36043 | 0.36043 | 0.36043 | 0.0 | 19.30 Comm | 0.074261 | 0.074261 | 0.074261 | 0.0 | 3.98 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.05 Other | | 0.1607 | | | 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: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 299 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 : 328360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328360 -3555.9097 -3555.9097 10699.326 -1595.9789 739.27847 32954.679 -3555.9097 0 328400 -3556.1066 -3556.1066 277.51631 643.17981 423.05661 -233.6875 -3556.1066 0 328500 -3556.1163 -3556.1163 -112.37608 -137.23026 -130.20763 -69.690347 -3556.1163 0 328600 -3556.1164 -3556.1164 3.1081496 2.2503551 9.4627154 -2.3886217 -3556.1164 0 328700 -3556.1164 -3556.1164 -10.243038 -13.692159 -30.395991 13.359035 -3556.1164 0 328800 -3556.1164 -3556.1164 -2.4163298 -7.5436642 7.4967231 -7.2020483 -3556.1164 0 328900 -3556.1164 -3556.1164 0.57790135 0.91311566 0.24162451 0.57896389 -3556.1164 0 329000 -3556.1164 -3556.1164 0.10812266 0.27116125 0.17676742 -0.12356069 -3556.1164 0 329100 -3556.1164 -3556.1164 0.039746094 0.060282377 0.07634911 -0.017393205 -3556.1164 0 329200 -3556.1164 -3556.1164 3.4357209e-06 -1.2121577e-05 -2.6975056e-05 4.9403796e-05 -3556.1164 0 329300 -3556.1164 -3556.1164 -1.3004939e-07 -1.1125311e-07 -8.5553501e-08 -1.9334156e-07 -3556.1164 0 329312 -3556.1164 -3556.1164 7.4393207e-08 4.4893597e-08 9.5329105e-08 8.295692e-08 -3556.1164 0 Loop time of 2.30313 on 1 procs for 952 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 = -3555.90973738 -3556.11642339 -3556.11642339 Force two-norm initial, final = 36.3353 1.59229e-10 Force max component initial, final = 34.9224 1.01065e-10 Final line search alpha, max atom move = 1 1.01065e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6191 | 1.6191 | 1.6191 | 0.0 | 70.30 Neigh | 0.37882 | 0.37882 | 0.37882 | 0.0 | 16.45 Comm | 0.079851 | 0.079851 | 0.079851 | 0.0 | 3.47 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.05 Other | | 0.2239 | | | 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: 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 = 290 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 : 329312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329312 -3554.3221 -3554.3221 8930.3704 -2003.9168 702.46317 28092.565 -3554.3221 0 329400 -3554.473 -3554.473 340.65211 826.08579 384.02667 -188.15613 -3554.473 0 329500 -3554.4742 -3554.4742 -18.164315 15.844427 -60.222619 -10.114752 -3554.4742 0 329600 -3554.4743 -3554.4743 -2.7188647 14.626634 -27.031405 4.2481764 -3554.4743 0 329700 -3554.4743 -3554.4743 2.725042 1.4402252 3.3720797 3.362821 -3554.4743 0 329800 -3554.4743 -3554.4743 -1.7396344 -3.4440304 4.5708736 -6.3457464 -3554.4743 0 329900 -3554.4743 -3554.4743 -0.13346295 -0.19112377 0.00022226055 -0.20948735 -3554.4743 0 330000 -3554.4743 -3554.4743 -0.011995525 -0.025571788 -0.01475238 0.0043375919 -3554.4743 0 330100 -3554.4743 -3554.4743 7.2174331e-07 -7.340489e-06 -5.394926e-07 1.0045212e-05 -3554.4743 0 330158 -3554.4743 -3554.4743 1.0248676e-07 5.2941444e-07 6.2011387e-08 -2.8396555e-07 -3554.4743 0 Loop time of 2.00152 on 1 procs for 846 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 = -3554.32214967 -3554.47429699 -3554.47429699 Force two-norm initial, final = 31.014 8.21908e-10 Force max component initial, final = 29.7843 5.61559e-10 Final line search alpha, max atom move = 1 5.61559e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4242 | 1.4242 | 1.4242 | 0.0 | 71.16 Neigh | 0.31684 | 0.31684 | 0.31684 | 0.0 | 15.83 Comm | 0.072392 | 0.072392 | 0.072392 | 0.0 | 3.62 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Other | | 0.1867 | | | 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: 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 = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330158 -3553.0188 -3553.0188 7238.9905 -1944.4698 504.83991 23156.601 -3553.0188 0 330200 -3553.1179 -3553.1179 -642.42341 1045.2496 -3714.8614 742.34152 -3553.1179 0 330300 -3553.1234 -3553.1234 -48.310452 -75.510626 -54.187906 -15.232823 -3553.1234 0 330400 -3553.1239 -3553.1239 2.8597578 10.03396 -0.8443406 -0.6103462 -3553.1239 0 330500 -3553.1239 -3553.1239 -1.1115354 -3.8795018 -1.3219407 1.8668364 -3553.1239 0 330600 -3553.1239 -3553.1239 0.977113 -0.051086951 1.3895052 1.5929207 -3553.1239 0 330700 -3553.1239 -3553.1239 -0.023294224 0.42830316 -0.52979021 0.031604377 -3553.1239 0 330800 -3553.1239 -3553.1239 -0.0019247547 -0.00067356123 -0.0035347678 -0.0015659352 -3553.1239 0 330900 -3553.1239 -3553.1239 0.00010573658 9.4679205e-05 0.00013425829 8.8272254e-05 -3553.1239 0 331000 -3553.1239 -3553.1239 5.1132111e-06 -1.4439611e-06 4.1597811e-06 1.2623813e-05 -3553.1239 0 331047 -3553.1239 -3553.1239 -5.5954495e-07 -1.485084e-06 -5.2587729e-08 -1.4096309e-07 -3553.1239 0 Loop time of 1.95412 on 1 procs for 889 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 = -3553.01880703 -3553.12387884 -3553.12387884 Force two-norm initial, final = 25.583 1.60881e-09 Force max component initial, final = 24.5613 1.57579e-09 Final line search alpha, max atom move = 1 1.57579e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3884 | 1.3884 | 1.3884 | 0.0 | 71.05 Neigh | 0.30863 | 0.30863 | 0.30863 | 0.0 | 15.79 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 3.69 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.06 Other | | 0.1836 | | | 9.39 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: 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 = 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 : 331047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331047 -3551.9912 -3551.9912 5695.8964 -1678.4768 459.34487 18306.821 -3551.9912 0 331100 -3552.0543 -3552.0543 87.011461 282.43193 34.266488 -55.664034 -3552.0543 0 331200 -3552.0576 -3552.0576 -45.647596 -106.1992 -39.584987 8.8414028 -3552.0576 0 331300 -3552.0577 -3552.0577 -7.2730659 -2.3430097 1.8098632 -21.286051 -3552.0577 0 331400 -3552.0577 -3552.0577 7.4915737 5.3135329 13.479953 3.6812356 -3552.0577 0 331500 -3552.0577 -3552.0577 0.38965793 -0.2850619 -0.34848016 1.8025159 -3552.0577 0 331600 -3552.0577 -3552.0577 -2.7151036 -0.040026528 0.81471393 -8.9199982 -3552.0577 0 331700 -3552.0577 -3552.0577 1.3910532 2.1867499 1.4316325 0.55477719 -3552.0577 0 331800 -3552.0577 -3552.0577 -0.35507455 -0.40658671 -0.3971406 -0.26149635 -3552.0577 0 331900 -3552.0577 -3552.0577 -0.020165248 0.031765475 -0.039392203 -0.052869018 -3552.0577 0 332000 -3552.0577 -3552.0577 -0.021172305 0.00072624173 -0.03496455 -0.029278606 -3552.0577 0 332100 -3552.0577 -3552.0577 -0.0033888248 -0.0047933454 -0.0037829354 -0.0015901934 -3552.0577 0 332200 -3552.0577 -3552.0577 -4.3564317e-07 1.4737267e-06 -1.8199538e-06 -9.6070246e-07 -3552.0577 0 332243 -3552.0577 -3552.0577 -3.4994761e-07 -2.7553464e-07 -4.2624026e-07 -3.4806794e-07 -3552.0577 0 Loop time of 2.71157 on 1 procs for 1196 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 = -3551.99120995 -3552.05769225 -3552.05769225 Force two-norm initial, final = 20.2365 9.93178e-10 Force max component initial, final = 19.4242 4.5237e-10 Final line search alpha, max atom move = 1 4.5237e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9806 | 1.9806 | 1.9806 | 0.0 | 73.04 Neigh | 0.35746 | 0.35746 | 0.35746 | 0.0 | 13.18 Comm | 0.096633 | 0.096633 | 0.096633 | 0.0 | 3.56 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.06 Other | | 0.275 | | | 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: 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 = 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 : 332243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332243 -3551.2279 -3551.2279 4270.006 -1263.8517 409.48092 13664.389 -3551.2279 0 332300 -3551.2641 -3551.2641 30.28168 32.753541 28.243623 29.847878 -3551.2641 0 332400 -3551.2652 -3551.2652 -6.3681459 -7.1216276 -1.877607 -10.105203 -3551.2652 0 332500 -3551.2653 -3551.2653 -7.5068592 1.6315945 -17.97803 -6.1741424 -3551.2653 0 332600 -3551.2653 -3551.2653 -0.58648037 -0.62214258 -0.21099196 -0.92630659 -3551.2653 0 332700 -3551.2653 -3551.2653 -1.2817506 -0.78543613 -0.18045558 -2.8793601 -3551.2653 0 332800 -3551.2653 -3551.2653 -0.35731308 -0.42678254 -0.20430758 -0.44084913 -3551.2653 0 332900 -3551.2653 -3551.2653 -0.001561297 0.012312688 -0.0058480717 -0.011148507 -3551.2653 0 333000 -3551.2653 -3551.2653 0.00054282058 0.00046153103 0.00069067559 0.00047625514 -3551.2653 0 333020 -3551.2653 -3551.2653 1.1825962e-06 1.1315724e-06 1.1850547e-06 1.2311615e-06 -3551.2653 0 Loop time of 1.82387 on 1 procs for 777 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 = -3551.22792416 -3551.2652664 -3551.2652664 Force two-norm initial, final = 15.1007 2.48699e-09 Force max component initial, final = 14.5025 1.30668e-09 Final line search alpha, max atom move = 1 1.30668e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 70.82 Neigh | 0.27062 | 0.27062 | 0.27062 | 0.0 | 14.84 Comm | 0.066881 | 0.066881 | 0.066881 | 0.0 | 3.67 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.1935 | | | 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: 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 = 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 : 333020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333020 -3550.7195 -3550.7195 2799.8079 -931.14879 240.01149 9090.5611 -3550.7195 0 333100 -3550.7358 -3550.7358 614.15789 735.89977 658.68377 447.89012 -3550.7358 0 333200 -3550.7362 -3550.7362 -17.996885 -60.558506 3.0098797 3.5579722 -3550.7362 0 333300 -3550.7362 -3550.7362 -4.7595297 -11.618541 0.52673687 -3.1867855 -3550.7362 0 333400 -3550.7362 -3550.7362 2.9179478 -2.7933611 -11.253081 22.800286 -3550.7362 0 333500 -3550.7362 -3550.7362 -0.85527442 -0.033433294 -1.1193843 -1.4130056 -3550.7362 0 333600 -3550.7362 -3550.7362 -0.5760038 -0.71533005 -0.20174912 -0.81093224 -3550.7362 0 333700 -3550.7362 -3550.7362 -0.78805523 -0.85253287 -0.7070771 -0.80455572 -3550.7362 0 333800 -3550.7362 -3550.7362 0.28343895 0.7021742 0.4583692 -0.31022656 -3550.7362 0 333900 -3550.7362 -3550.7362 0.010385005 0.017172628 0.006826436 0.0071559525 -3550.7362 0 334000 -3550.7362 -3550.7362 0.0043583826 0.0047961938 0.0056663242 0.0026126298 -3550.7362 0 334077 -3550.7362 -3550.7362 6.2974199e-05 6.5230084e-05 5.8080912e-05 6.56116e-05 -3550.7362 0 Loop time of 2.29756 on 1 procs for 1057 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 = -3550.71948183 -3550.7362208 -3550.7362208 Force two-norm initial, final = 10.0513 1.37714e-07 Force max component initial, final = 9.65022 6.9651e-08 Final line search alpha, max atom move = 1 6.9651e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 75.47 Neigh | 0.22734 | 0.22734 | 0.22734 | 0.0 | 9.89 Comm | 0.082448 | 0.082448 | 0.082448 | 0.0 | 3.59 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.06 Other | | 0.252 | | | 10.97 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: 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 = 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 : 334077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334077 -3550.4588 -3550.4588 1496.8112 -296.95633 100.99401 4686.396 -3550.4588 0 334100 -3550.4628 -3550.4628 -240.70949 365.86378 -79.047086 -1008.9451 -3550.4628 0 334200 -3550.4633 -3550.4633 -48.465346 -144.997 35.060108 -35.459149 -3550.4633 0 334300 -3550.4633 -3550.4633 -3.8714899 -2.012975 -4.7923215 -4.8091732 -3550.4633 0 334400 -3550.4633 -3550.4633 1.7056544 -1.1837225 3.6017119 2.6989739 -3550.4633 0 334500 -3550.4633 -3550.4633 -0.43741706 -0.63694333 0.03023412 -0.70554199 -3550.4633 0 334600 -3550.4633 -3550.4633 0.00093174407 -0.018548031 -0.061971533 0.083314796 -3550.4633 0 334700 -3550.4633 -3550.4633 0.00047241924 -0.0017653516 0.003780316 -0.00059770667 -3550.4633 0 334800 -3550.4633 -3550.4633 -1.5676341e-06 -3.5612422e-07 -3.4120033e-06 -9.3477472e-07 -3550.4633 0 334900 -3550.4633 -3550.4633 -2.0753829e-07 -7.368931e-07 2.1452413e-08 9.2825814e-08 -3550.4633 0 334961 -3550.4633 -3550.4633 1.4983137e-07 3.4119103e-07 5.582055e-08 5.2482547e-08 -3550.4633 0 Loop time of 1.67798 on 1 procs for 884 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 = -3550.45882725 -3550.46331358 -3550.46331358 Force two-norm initial, final = 5.16294 3.83719e-10 Force max component initial, final = 4.97564 3.62278e-10 Final line search alpha, max atom move = 1 3.62278e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2263 | 1.2263 | 1.2263 | 0.0 | 73.08 Neigh | 0.22389 | 0.22389 | 0.22389 | 0.0 | 13.34 Comm | 0.063856 | 0.063856 | 0.063856 | 0.0 | 3.81 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.06 Other | | 0.1627 | | | 9.70 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: 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 = 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 : 334961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334961 -3550.4454 -3550.4454 154.19515 61.609122 37.335051 363.64129 -3550.4454 0 335000 -3550.4454 -3550.4454 7.3068973 18.358586 -0.15003926 3.7121457 -3550.4454 0 335100 -3550.4454 -3550.4454 -0.36644497 -0.55990996 -0.21439637 -0.32502859 -3550.4454 0 335200 -3550.4454 -3550.4454 0.14620095 0.15434557 0.21611187 0.068145415 -3550.4454 0 335277 -3550.4454 -3550.4454 -0.015971435 0.020863683 0.0028885782 -0.071666566 -3550.4454 0 Loop time of 0.526085 on 1 procs for 316 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.44541053 -3550.44543636 -3550.44543636 Force two-norm initial, final = 0.405629 0.000172043 Force max component initial, final = 0.386115 7.60959e-05 Final line search alpha, max atom move = 1 7.60959e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4079 | 0.4079 | 0.4079 | 0.0 | 77.53 Neigh | 0.046569 | 0.046569 | 0.046569 | 0.0 | 8.85 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 3.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.07 Other | | 0.05141 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335277 -3550.6767 -3550.6767 -1202.5566 332.20218 -69.155403 -3870.7166 -3550.6767 0 335300 -3550.6795 -3550.6795 58.276628 60.996744 39.228185 74.604954 -3550.6795 0 335400 -3550.6799 -3550.6799 -16.773821 -14.615857 -20.681234 -15.024373 -3550.6799 0 335500 -3550.6799 -3550.6799 4.5936656 8.5690345 6.1081452 -0.89618304 -3550.6799 0 335600 -3550.6799 -3550.6799 1.0642395 -0.33143063 1.8176578 1.7064912 -3550.6799 0 335700 -3550.6799 -3550.6799 0.029892121 -0.15739628 0.15929807 0.087774573 -3550.6799 0 335800 -3550.6799 -3550.6799 0.039820151 0.030761147 0.033375966 0.05532334 -3550.6799 0 335900 -3550.6799 -3550.6799 0.00012525509 -8.5586358e-07 8.2288422e-05 0.00029433272 -3550.6799 0 335951 -3550.6799 -3550.6799 8.7011265e-06 2.4298168e-05 -6.4129889e-06 8.2182008e-06 -3550.6799 0 Loop time of 1.15173 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.67673348 -3550.67992501 -3550.67992501 Force two-norm initial, final = 4.27182 2.87933e-08 Force max component initial, final = 4.10997 2.57983e-08 Final line search alpha, max atom move = 1 2.57983e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83401 | 0.83401 | 0.83401 | 0.0 | 72.41 Neigh | 0.16873 | 0.16873 | 0.16873 | 0.0 | 14.65 Comm | 0.045454 | 0.045454 | 0.045454 | 0.0 | 3.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.1027 | | | 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: 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 = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335951 -3551.1557 -3551.1557 -2343.4367 883.66989 -30.08961 -7883.8903 -3551.1557 0 336000 -3551.1687 -3551.1687 11.294168 410.04462 345.20652 -721.36864 -3551.1687 0 336100 -3551.1693 -3551.1693 8.6029729 2.8144663 15.231919 7.7625336 -3551.1693 0 336200 -3551.1693 -3551.1693 -3.1540497 1.5154859 -6.4554556 -4.5221795 -3551.1693 0 336300 -3551.1693 -3551.1693 -0.68398947 11.296794 4.1638689 -17.512632 -3551.1693 0 336400 -3551.1693 -3551.1693 1.4499129 2.8914185 -0.10063206 1.5589524 -3551.1693 0 336500 -3551.1693 -3551.1693 -0.31874688 -0.54465284 -0.33196388 -0.079623912 -3551.1693 0 336543 -3551.1693 -3551.1693 0.85815866 1.5029094 0.82844868 0.24311793 -3551.1693 0 Loop time of 1.11202 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.15567994 -3551.16931862 -3551.16931862 Force two-norm initial, final = 8.72571 0.00187701 Force max component initial, final = 8.37065 0.00159547 Final line search alpha, max atom move = 1 0.00159547 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77525 | 0.77525 | 0.77525 | 0.0 | 69.72 Neigh | 0.19364 | 0.19364 | 0.19364 | 0.0 | 17.41 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 4.01 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.09773 | | | 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: 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 = 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 : 336543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336543 -3551.889 -3551.889 -3795.7383 975.73696 -377.89949 -11985.052 -3551.889 0 336600 -3551.9196 -3551.9196 433.14989 1015.1559 503.02503 -218.73122 -3551.9196 0 336700 -3551.9209 -3551.9209 30.128372 62.106159 -9.0964003 37.375358 -3551.9209 0 336800 -3551.9209 -3551.9209 8.3258839 24.648982 -4.7130147 5.0416842 -3551.9209 0 336900 -3551.9209 -3551.9209 -0.067208523 2.1951709 -1.3791974 -1.0175991 -3551.9209 0 337000 -3551.9209 -3551.9209 0.045840296 0.021840959 0.04693419 0.068745741 -3551.9209 0 337100 -3551.9209 -3551.9209 -0.0021556352 0.0052967421 -0.0039979831 -0.0077656646 -3551.9209 0 337200 -3551.9209 -3551.9209 -5.3974534e-05 2.8369394e-05 -7.8321607e-05 -0.00011197139 -3551.9209 0 337300 -3551.9209 -3551.9209 -7.8080407e-06 -1.2027097e-05 -3.2237225e-06 -8.173303e-06 -3551.9209 0 337400 -3551.9209 -3551.9209 3.9763574e-07 2.0900982e-07 4.6822678e-07 5.1567063e-07 -3551.9209 0 337500 -3551.9209 -3551.9209 -9.1532547e-08 -7.7596682e-08 -8.1375168e-08 -1.1562579e-07 -3551.9209 0 Loop time of 1.67253 on 1 procs for 957 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 = -3551.88901684 -3551.92090312 -3551.92090312 Force two-norm initial, final = 13.2296 1.76495e-10 Force max component initial, final = 12.7234 1.22748e-10 Final line search alpha, max atom move = 1 1.22748e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 74.05 Neigh | 0.20399 | 0.20399 | 0.20399 | 0.0 | 12.20 Comm | 0.064524 | 0.064524 | 0.064524 | 0.0 | 3.86 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.1642 | | | 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: 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 = 192 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337500 -3552.8859 -3552.8859 -4995.9652 1321.4845 -406.81921 -15902.561 -3552.8859 0 337600 -3552.9428 -3552.9428 -85.733608 -105.35096 -110.88733 -40.962538 -3552.9428 0 337700 -3552.9432 -3552.9432 13.65244 18.386271 8.5053568 14.065692 -3552.9432 0 337800 -3552.9432 -3552.9432 3.5588646 10.034776 -6.491704 7.1335214 -3552.9432 0 337900 -3552.9432 -3552.9432 0.16631319 -0.04857991 0.070187126 0.47733236 -3552.9432 0 338000 -3552.9432 -3552.9432 0.038008039 0.21643098 -0.059092109 -0.04331475 -3552.9432 0 338047 -3552.9432 -3552.9432 -0.035495392 -0.071727717 0.15150599 -0.18626445 -3552.9432 0 Loop time of 1.04838 on 1 procs for 547 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 = -3552.88589929 -3552.94323384 -3552.94323384 Force two-norm initial, final = 17.556 0.000303104 Force max component initial, final = 16.8787 0.000197697 Final line search alpha, max atom move = 1 0.000197697 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68408 | 0.68408 | 0.68408 | 0.0 | 65.25 Neigh | 0.23498 | 0.23498 | 0.23498 | 0.0 | 22.41 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 4.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.08536 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 218 Dangerous builds = 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 : 338047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338047 -3554.1563 -3554.1563 -6294.5826 1459.8137 -576.16226 -19767.399 -3554.1563 0 338100 -3554.2428 -3554.2428 -24.272308 -34.327034 27.310287 -65.800177 -3554.2428 0 338200 -3554.2464 -3554.2464 -25.87582 -31.5936 -32.515758 -13.518101 -3554.2464 0 338300 -3554.2466 -3554.2466 -4.9705628 -5.1631756 -3.5110568 -6.2374559 -3554.2466 0 338400 -3554.2466 -3554.2466 2.7124703 23.003955 -15.908591 1.0420468 -3554.2466 0 338500 -3554.2466 -3554.2466 1.1850389 -12.509408 7.548825 8.5156997 -3554.2466 0 338600 -3554.2466 -3554.2466 -0.41614843 -0.76977247 -2.2521393 1.7734665 -3554.2466 0 338615 -3554.2466 -3554.2466 -0.019947298 -0.017368892 -0.43971663 0.39724363 -3554.2466 0 Loop time of 1.18394 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.15625513 -3554.24663038 -3554.24663038 Force two-norm initial, final = 21.8122 0.000686206 Force max component initial, final = 20.975 0.000466435 Final line search alpha, max atom move = 1 0.000466435 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71899 | 0.71899 | 0.71899 | 0.0 | 60.73 Neigh | 0.3237 | 0.3237 | 0.3237 | 0.0 | 27.34 Comm | 0.050671 | 0.050671 | 0.050671 | 0.0 | 4.28 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.08983 | | | 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: 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 = 302 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 : 338615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338615 -3555.7116 -3555.7116 -7385.9805 1657.9946 -527.18038 -23288.756 -3555.7116 0 338700 -3555.8385 -3555.8385 -264.37016 -1079.1503 -601.42513 887.46495 -3555.8385 0 338800 -3555.8406 -3555.8406 184.78178 360.83215 149.92941 43.583791 -3555.8406 0 338900 -3555.8409 -3555.8409 141.17235 80.953453 194.71829 147.84529 -3555.8409 0 339000 -3555.8409 -3555.8409 14.130198 15.380466 22.57375 4.4363789 -3555.8409 0 339100 -3555.8409 -3555.8409 -6.6321112 -4.3883757 -2.2868883 -13.22107 -3555.8409 0 339200 -3555.8409 -3555.8409 -2.9941064 -4.5052872 3.5627889 -8.0398207 -3555.8409 0 339300 -3555.8409 -3555.8409 1.2328615 0.85841529 1.6896306 1.1505388 -3555.8409 0 339400 -3555.8409 -3555.8409 0.024486899 -0.050403617 0.033059072 0.090805242 -3555.8409 0 339500 -3555.8409 -3555.8409 0.00033755165 0.0014022967 -0.00016724908 -0.00022239262 -3555.8409 0 339510 -3555.8409 -3555.8409 4.2513599e-05 0.00013292886 -0.00039783809 0.00039245003 -3555.8409 0 Loop time of 1.67006 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.71160781 -3555.84094027 -3555.84094027 Force two-norm initial, final = 25.7064 8.8416e-07 Force max component initial, final = 24.7029 4.21844e-07 Final line search alpha, max atom move = 1 4.21844e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 67.06 Neigh | 0.34009 | 0.34009 | 0.34009 | 0.0 | 20.36 Comm | 0.069716 | 0.069716 | 0.069716 | 0.0 | 4.17 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.05 Other | | 0.1392 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 315 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 : 339510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339510 -3557.5549 -3557.5549 -8724.5947 1364.8708 -679.71901 -26858.936 -3557.5549 0 339600 -3557.727 -3557.727 -64.505162 -1851.5348 1812.9696 -154.95035 -3557.727 0 339700 -3557.7295 -3557.7295 22.021678 12.380482 23.499702 30.184849 -3557.7295 0 339800 -3557.7296 -3557.7296 -12.144044 24.817963 -63.877698 2.627603 -3557.7296 0 339900 -3557.7296 -3557.7296 0.92445849 1.2974602 6.0278128 -4.5518976 -3557.7296 0 340000 -3557.7296 -3557.7296 0.19958548 -0.072435531 0.25881318 0.41237879 -3557.7296 0 340100 -3557.7296 -3557.7296 0.01474533 0.016375609 0.00019568078 0.027664699 -3557.7296 0 340200 -3557.7296 -3557.7296 0.0023892485 0.00044659851 0.00097350273 0.0057476444 -3557.7296 0 340300 -3557.7296 -3557.7296 -5.7578973e-07 -4.3572194e-06 5.8891393e-06 -3.2592891e-06 -3557.7296 0 340341 -3557.7296 -3557.7296 1.4135748e-07 -1.6699864e-07 6.9385259e-08 5.2168583e-07 -3557.7296 0 Loop time of 1.48935 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.55493334 -3557.72959781 -3557.72959781 Force two-norm initial, final = 29.6128 7.6922e-10 Force max component initial, final = 28.4784 5.53147e-10 Final line search alpha, max atom move = 1 5.53147e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 68.76 Neigh | 0.27876 | 0.27876 | 0.27876 | 0.0 | 18.72 Comm | 0.060377 | 0.060377 | 0.060377 | 0.0 | 4.05 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.125 | | | 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: 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 = 260 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340341 -3559.6785 -3559.6785 -9872.1426 1147.2131 -604.5702 -30159.071 -3559.6785 0 340400 -3559.8922 -3559.8922 154.91725 217.6666 -197.42977 444.51493 -3559.8922 0 340500 -3559.9002 -3559.9002 23.560643 19.808328 11.968789 38.904813 -3559.9002 0 340600 -3559.9004 -3559.9004 -29.526121 16.03438 -14.542216 -90.070527 -3559.9004 0 340700 -3559.9004 -3559.9004 -18.397009 9.1737249 -20.611079 -43.753672 -3559.9004 0 340800 -3559.9004 -3559.9004 -1.0010664 -1.4696524 -0.78652758 -0.74701921 -3559.9004 0 340900 -3559.9004 -3559.9004 8.556633 12.182337 -4.5662374 18.0538 -3559.9004 0 341000 -3559.9004 -3559.9004 0.15499605 0.22125651 0.27685818 -0.033126554 -3559.9004 0 341025 -3559.9004 -3559.9004 0.1640095 0.69352462 -0.74445243 0.54295629 -3559.9004 0 Loop time of 1.40563 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.67845802 -3559.90038237 -3559.90038237 Force two-norm initial, final = 33.2165 0.0013121 Force max component initial, final = 31.9625 0.000788601 Final line search alpha, max atom move = 1 0.000788601 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8812 | 0.8812 | 0.8812 | 0.0 | 62.69 Neigh | 0.351 | 0.351 | 0.351 | 0.0 | 24.97 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 4.29 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.05 Other | | 0.1122 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 316 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341025 -3562.0469 -3562.0469 -10528.996 724.89354 -375.07916 -31936.803 -3562.0469 0 341100 -3562.3004 -3562.3004 -287.20191 -1382.6771 -576.95453 1098.0259 -3562.3004 0 341200 -3562.3053 -3562.3053 -190.60462 -185.70703 -263.24376 -122.86305 -3562.3053 0 341300 -3562.3054 -3562.3054 -107.33422 -97.398882 -50.028699 -174.57509 -3562.3054 0 341400 -3562.3054 -3562.3054 -8.9475471 -10.519438 -7.9659525 -8.3572506 -3562.3054 0 341500 -3562.3054 -3562.3054 -1.0055607 -6.8979764 5.7050049 -1.8237107 -3562.3054 0 341600 -3562.3054 -3562.3054 0.93656319 1.0469861 -0.12212289 1.8848264 -3562.3054 0 341700 -3562.3054 -3562.3054 0.047449838 0.050909346 0.48196875 -0.39052858 -3562.3054 0 341769 -3562.3054 -3562.3054 0.52629197 1.3259883 -0.54556118 0.79844883 -3562.3054 0 Loop time of 1.48775 on 1 procs for 744 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 = -3562.04692584 -3562.30543033 -3562.30543033 Force two-norm initial, final = 35.2033 0.00183737 Force max component initial, final = 33.8287 0.00140363 Final line search alpha, max atom move = 1 0.00140363 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92949 | 0.92949 | 0.92949 | 0.0 | 62.48 Neigh | 0.36955 | 0.36955 | 0.36955 | 0.0 | 24.84 Comm | 0.063526 | 0.063526 | 0.063526 | 0.0 | 4.27 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.1243 | | | 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: 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 = 340 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341769 -3564.5641 -3564.5641 -10968.774 15.760059 -226.68153 -32695.4 -3564.5641 0 341800 -3564.819 -3564.819 -623.68497 -581.04485 -574.2816 -715.72844 -3564.819 0 341900 -3564.8403 -3564.8403 109.36345 -34.287241 384.57408 -22.1965 -3564.8403 0 342000 -3564.8406 -3564.8406 8.656378 30.835705 -10.469676 5.6031055 -3564.8406 0 342100 -3564.8406 -3564.8406 -6.0171373 -19.269111 -2.4355039 3.6532032 -3564.8406 0 342200 -3564.8406 -3564.8406 -2.4069664 1.1732774 -2.2940921 -6.1000844 -3564.8406 0 342300 -3564.8406 -3564.8406 0.55669472 0.38236055 0.63622191 0.6515017 -3564.8406 0 342400 -3564.8406 -3564.8406 -0.04217864 -0.03067204 -0.10542701 0.0095631282 -3564.8406 0 342500 -3564.8406 -3564.8406 -0.00035996257 -0.004439219 -0.00498175 0.0083410813 -3564.8406 0 342600 -3564.8406 -3564.8406 4.6567998e-05 4.2993091e-05 4.3261904e-05 5.3449e-05 -3564.8406 0 342700 -3564.8406 -3564.8406 1.5882035e-06 2.1996788e-06 1.946208e-06 6.1872371e-07 -3564.8406 0 342773 -3564.8406 -3564.8406 -1.1010967e-07 -1.3904694e-07 -4.4346875e-08 -1.4693519e-07 -3564.8406 0 Loop time of 1.83378 on 1 procs for 1004 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 = -3564.56413767 -3564.84062544 -3564.84062544 Force two-norm initial, final = 36.0513 2.30292e-10 Force max component initial, final = 34.6135 1.55565e-10 Final line search alpha, max atom move = 1 1.55565e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 69.29 Neigh | 0.32401 | 0.32401 | 0.32401 | 0.0 | 17.67 Comm | 0.072897 | 0.072897 | 0.072897 | 0.0 | 3.98 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.06 Other | | 0.165 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 300 Dangerous builds = 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 : 342773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342773 -3567.064 -3567.064 -10725.34 -1172.925 387.92417 -31391.02 -3567.064 0 342800 -3567.2928 -3567.2928 5237.0416 8679.0035 5432.2627 1599.8584 -3567.2928 0 342900 -3567.3201 -3567.3201 -150.642 364.49377 133.8932 -950.31296 -3567.3201 0 343000 -3567.3211 -3567.3211 -53.612439 12.817705 33.47292 -207.12794 -3567.3211 0 343100 -3567.3211 -3567.3211 -27.55321 -25.470347 -31.228062 -25.961221 -3567.3211 0 343200 -3567.3212 -3567.3212 8.8514076 -5.3762849 29.933927 1.9965805 -3567.3212 0 343300 -3567.3212 -3567.3212 0.37930269 1.4459841 -0.46702399 0.15894798 -3567.3212 0 343400 -3567.3212 -3567.3212 -0.15402098 -0.2252529 -0.16124738 -0.075562652 -3567.3212 0 343500 -3567.3212 -3567.3212 -0.012963173 -0.013087821 -0.0045033272 -0.021298371 -3567.3212 0 343600 -3567.3212 -3567.3212 0.0017316434 -0.00071711163 0.0010324859 0.0048795559 -3567.3212 0 343700 -3567.3212 -3567.3212 2.9300401e-05 1.3099874e-05 -7.7896772e-06 8.2591006e-05 -3567.3212 0 343800 -3567.3212 -3567.3212 -2.1284547e-06 -8.3470826e-06 -3.6860861e-07 2.330327e-06 -3567.3212 0 343863 -3567.3212 -3567.3212 -8.0680072e-07 -1.367682e-06 2.5387878e-07 -1.3065989e-06 -3567.3212 0 Loop time of 1.99545 on 1 procs for 1090 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 = -3567.06396072 -3567.32115997 -3567.32115997 Force two-norm initial, final = 34.6518 2.03905e-09 Force max component initial, final = 33.2144 1.44622e-09 Final line search alpha, max atom move = 1 1.44622e-09 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 67.69 Neigh | 0.39702 | 0.39702 | 0.39702 | 0.0 | 19.90 Comm | 0.081211 | 0.081211 | 0.081211 | 0.0 | 4.07 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.06 Other | | 0.165 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 370 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343863 -3569.2784 -3569.2784 -9495.5948 -2603.2241 1198.76 -27082.32 -3569.2784 0 343900 -3569.456 -3569.456 -2334.6731 -2617.241 -335.7788 -4050.9995 -3569.456 0 344000 -3569.4679 -3569.4679 -114.65818 -186.27535 92.023821 -249.723 -3569.4679 0 344100 -3569.4681 -3569.4681 -11.380863 -25.605557 -11.551551 3.0145181 -3569.4681 0 344200 -3569.4681 -3569.4681 -17.463329 -7.583912 40.573164 -85.379241 -3569.4681 0 344300 -3569.4681 -3569.4681 -25.428506 -30.102638 -46.473315 0.29043465 -3569.4681 0 344400 -3569.4681 -3569.4681 -0.69008079 -0.30865735 0.28799857 -2.0495836 -3569.4681 0 344500 -3569.4681 -3569.4681 0.23951709 -0.14997418 0.73801952 0.13050593 -3569.4681 0 344513 -3569.4681 -3569.4681 -0.2058038 -0.09145881 0.20743579 -0.73338838 -3569.4681 0 Loop time of 1.2898 on 1 procs for 650 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 = -3569.2784431 -3569.46809907 -3569.46809907 Force two-norm initial, final = 30.0319 0.000831462 Force max component initial, final = 28.6408 0.00077566 Final line search alpha, max atom move = 1 0.00077566 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83751 | 0.83751 | 0.83751 | 0.0 | 64.93 Neigh | 0.29089 | 0.29089 | 0.29089 | 0.0 | 22.55 Comm | 0.063809 | 0.063809 | 0.063809 | 0.0 | 4.95 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.09678 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 280 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344513 -3570.8623 -3570.8623 -6548.3219 -3739.8058 2638.921 -18544.081 -3570.8623 0 344600 -3570.9503 -3570.9503 127.83865 176.54776 5.7477976 201.22038 -3570.9503 0 344700 -3570.9516 -3570.9516 -4.511456 103.06298 -89.027235 -27.570108 -3570.9516 0 344800 -3570.9517 -3570.9517 -8.7231092 -45.614118 -20.000625 39.445415 -3570.9517 0 344900 -3570.9517 -3570.9517 16.62949 17.119909 16.597382 16.171179 -3570.9517 0 345000 -3570.9517 -3570.9517 -1.8551431 -1.7024136 -1.4126018 -2.4504138 -3570.9517 0 345100 -3570.9517 -3570.9517 -0.25535008 -0.055479422 -0.30613186 -0.40443894 -3570.9517 0 345200 -3570.9517 -3570.9517 -0.14937349 -0.085715386 0.05812738 -0.42053246 -3570.9517 0 345300 -3570.9517 -3570.9517 0.052534486 0.019451887 0.011806141 0.12634543 -3570.9517 0 345400 -3570.9517 -3570.9517 0.012029466 -0.014327685 0.0050353482 0.045380733 -3570.9517 0 345500 -3570.9517 -3570.9517 0.0036873555 -0.0046006589 0.0068778811 0.0087848442 -3570.9517 0 345600 -3570.9517 -3570.9517 -1.3374063e-05 0.00015273462 -0.0001765928 -1.6264009e-05 -3570.9517 0 345700 -3570.9517 -3570.9517 1.2865719e-08 -1.9986114e-08 -8.4192903e-08 1.4277617e-07 -3570.9517 0 345730 -3570.9517 -3570.9517 1.788054e-08 3.1364294e-08 -1.0802183e-08 3.307951e-08 -3570.9517 0 Loop time of 2.88273 on 1 procs for 1217 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 = -3570.86231431 -3570.95166084 -3570.95166084 Force two-norm initial, final = 21.0559 8.19227e-11 Force max component initial, final = 19.6029 3.49706e-11 Final line search alpha, max atom move = 1 3.49706e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0534 | 2.0534 | 2.0534 | 0.0 | 71.23 Neigh | 0.40772 | 0.40772 | 0.40772 | 0.0 | 14.14 Comm | 0.096501 | 0.096501 | 0.096501 | 0.0 | 3.35 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.05 Other | | 0.3235 | | | 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: 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 = 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 : 345730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345730 -3571.5163 -3571.5163 -2723.1195 -5077.5666 4182.547 -7274.3388 -3571.5163 0 345800 -3571.5296 -3571.5296 -69.205167 -39.630174 -31.618307 -136.36702 -3571.5296 0 345900 -3571.5301 -3571.5301 12.517025 -17.811534 19.961654 35.400955 -3571.5301 0 346000 -3571.5301 -3571.5301 2.9193945 5.9044723 -7.8483768 10.702088 -3571.5301 0 346100 -3571.5301 -3571.5301 2.2257888 8.2747696 -0.09994999 -1.4974531 -3571.5301 0 346200 -3571.5301 -3571.5301 -0.46099684 -0.37469349 -1.2997142 0.29141714 -3571.5301 0 346300 -3571.5301 -3571.5301 -0.031865586 -0.016362304 -0.10110732 0.021872869 -3571.5301 0 346400 -3571.5301 -3571.5301 -0.020545196 -0.0043317405 0.023427563 -0.080731409 -3571.5301 0 346500 -3571.5301 -3571.5301 -0.014946933 -0.021968916 0.0062598331 -0.029131717 -3571.5301 0 346600 -3571.5301 -3571.5301 3.3154676e-06 -1.968975e-05 -3.8990232e-05 6.8626385e-05 -3571.5301 0 346676 -3571.5301 -3571.5301 1.9003884e-07 -2.731567e-07 5.8286244e-06 -4.9853512e-06 -3571.5301 0 Loop time of 2.14321 on 1 procs for 946 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 = -3571.5163409 -3571.53009611 -3571.53009611 Force two-norm initial, final = 10.6308 8.1817e-09 Force max component initial, final = 7.68752 6.15824e-09 Final line search alpha, max atom move = 1 6.15824e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6024 | 1.6024 | 1.6024 | 0.0 | 74.77 Neigh | 0.21313 | 0.21313 | 0.21313 | 0.0 | 9.94 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 5.68 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.016666 | 0.016666 | 0.016666 | 0.0 | 0.78 Other | | 0.189 | | | 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 176 Dangerous builds = 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 : 346676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346676 -3571.1819 -3571.1819 1516.5295 -5577.5213 5318.9874 4808.1223 -3571.1819 0 346700 -3571.1879 -3571.1879 -479.86745 -498.4206 -914.05844 -27.123302 -3571.1879 0 346800 -3571.1884 -3571.1884 -82.819461 -61.939906 -4.9527081 -181.56577 -3571.1884 0 346900 -3571.1884 -3571.1884 -1.3573091 -7.6273479 3.9630963 -0.40767567 -3571.1884 0 347000 -3571.1884 -3571.1884 -12.539686 -5.6162632 -26.370857 -5.6319372 -3571.1884 0 347100 -3571.1884 -3571.1884 0.79419556 -0.18060803 1.4289154 1.1342793 -3571.1884 0 347142 -3571.1884 -3571.1884 -0.15296142 -1.3283641 0.4993872 0.37009258 -3571.1884 0 Loop time of 1.33037 on 1 procs for 466 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 = -3571.18192729 -3571.18839505 -3571.18839505 Force two-norm initial, final = 9.7247 0.00156873 Force max component initial, final = 5.89368 0.00140399 Final line search alpha, max atom move = 1 0.00140399 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91334 | 0.91334 | 0.91334 | 0.0 | 68.65 Neigh | 0.24897 | 0.24897 | 0.24897 | 0.0 | 18.71 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 5.02 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.04 Other | | 0.1006 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 204 Dangerous builds = 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 : 347142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347142 -3570.0899 -3570.0899 4914.9048 -5910.2461 6086.33 14568.631 -3570.0899 0 347200 -3570.1382 -3570.1382 139.97329 54.031095 137.75861 228.13015 -3570.1382 0 347300 -3570.14 -3570.14 -22.686586 26.332308 -43.718546 -50.673519 -3570.14 0 347400 -3570.14 -3570.14 -20.697119 -26.499472 -0.26878377 -35.323102 -3570.14 0 347500 -3570.14 -3570.14 -9.2670138 -16.906839 -10.997775 0.10357238 -3570.14 0 347600 -3570.14 -3570.14 0.31910479 1.1653296 -1.3314829 1.1234677 -3570.14 0 347642 -3570.14 -3570.14 0.019822892 0.012444321 0.5702672 -0.52324284 -3570.14 0 Loop time of 1.17394 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.0899335 -3570.13999521 -3570.13999521 Force two-norm initial, final = 18.4417 0.00089144 Force max component initial, final = 15.3954 0.000602656 Final line search alpha, max atom move = 1 0.000602656 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75434 | 0.75434 | 0.75434 | 0.0 | 64.26 Neigh | 0.26404 | 0.26404 | 0.26404 | 0.0 | 22.49 Comm | 0.049259 | 0.049259 | 0.049259 | 0.0 | 4.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.05 Other | | 0.1055 | | | 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: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 206 Dangerous builds = 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 : 347642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347642 -3568.775 -3568.775 6442.0411 1340.0708 -123.82525 18109.878 -3568.775 0 347700 -3568.8459 -3568.8459 -1055.8038 -2364.8853 -705.26836 -97.257682 -3568.8459 0 347800 -3568.8481 -3568.8481 -5.9336977 -5.2854915 -5.8589285 -6.6566731 -3568.8481 0 347900 -3568.8481 -3568.8481 6.3902002 7.6543199 2.110578 9.4057028 -3568.8481 0 348000 -3568.8482 -3568.8482 2.1734282 0.092459896 -0.019714839 6.4475395 -3568.8482 0 348100 -3568.8482 -3568.8482 -0.32591714 -1.228785 -0.45267356 0.70370714 -3568.8482 0 348200 -3568.8482 -3568.8482 0.37572762 1.0180084 0.37330113 -0.26412667 -3568.8482 0 348300 -3568.8482 -3568.8482 -0.28976188 -0.36433394 -0.017156369 -0.48779533 -3568.8482 0 348400 -3568.8482 -3568.8482 -0.031964583 -0.042553487 -0.032602842 -0.020737419 -3568.8482 0 348444 -3568.8482 -3568.8482 -0.0066611118 -0.074632621 0.03195265 0.022696635 -3568.8482 0 Loop time of 2.20903 on 1 procs for 802 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 = -3568.77498437 -3568.84815688 -3568.84815688 Force two-norm initial, final = 20.0643 8.97301e-05 Force max component initial, final = 19.1412 7.89034e-05 Final line search alpha, max atom move = 1 7.89034e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 70.13 Neigh | 0.34122 | 0.34122 | 0.34122 | 0.0 | 15.45 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 4.71 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.04 Other | | 0.2134 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 225 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 : 348444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348444 -3567.1425 -3567.1425 8032.3152 -4668.7092 5416.8973 23348.758 -3567.1425 0 348500 -3567.2558 -3567.2558 658.36458 973.92225 820.08409 181.08739 -3567.2558 0 348600 -3567.2595 -3567.2595 -5.0127288 -22.581911 -175.76014 183.30387 -3567.2595 0 348700 -3567.2596 -3567.2596 -37.660896 16.886649 -74.648168 -55.221169 -3567.2596 0 348800 -3567.2596 -3567.2596 -3.7922626 -2.9347875 -3.7560136 -4.6859867 -3567.2596 0 348900 -3567.2596 -3567.2596 -0.88860216 -0.25180438 -1.2468733 -1.1671288 -3567.2596 0 349000 -3567.2596 -3567.2596 -0.19202699 -0.31121003 -0.14932421 -0.11554673 -3567.2596 0 349100 -3567.2596 -3567.2596 0.0049636384 0.0066128343 0.00061305919 0.0076650217 -3567.2596 0 349200 -3567.2596 -3567.2596 7.038042e-06 -6.7767401e-05 -9.2746096e-05 0.00018162762 -3567.2596 0 349300 -3567.2596 -3567.2596 -1.0113596e-08 -4.0712352e-07 1.6145654e-07 2.1532619e-07 -3567.2596 0 349327 -3567.2596 -3567.2596 2.2935162e-08 -1.3846174e-08 9.4626199e-08 -1.197454e-08 -3567.2596 0 Loop time of 2.14981 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 = -3567.14245136 -3567.25958183 -3567.25958183 Force two-norm initial, final = 26.8676 1.21886e-10 Force max component initial, final = 24.6846 1.00062e-10 Final line search alpha, max atom move = 1 1.00062e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4525 | 1.4525 | 1.4525 | 0.0 | 67.56 Neigh | 0.45802 | 0.45802 | 0.45802 | 0.0 | 21.30 Comm | 0.074429 | 0.074429 | 0.074429 | 0.0 | 3.46 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.04 Other | | 0.1638 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 267 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349327 -3565.4979 -3565.4979 8359.7228 -4285.7318 4946.7265 24418.174 -3565.4979 0 349400 -3565.6215 -3565.6215 -853.8161 -1735.9181 752.40137 -1577.9316 -3565.6215 0 349500 -3565.6233 -3565.6233 -24.265066 3.6412923 -73.25227 -3.1842195 -3565.6233 0 349600 -3565.6234 -3565.6234 28.648363 5.8696689 36.564141 43.511278 -3565.6234 0 349700 -3565.6234 -3565.6234 2.1788403 2.5808791 4.3949294 -0.43928773 -3565.6234 0 349800 -3565.6234 -3565.6234 -0.75526011 4.0701394 -0.50039819 -5.8355216 -3565.6234 0 349900 -3565.6234 -3565.6234 0.077489203 0.253374 0.087886697 -0.10879308 -3565.6234 0 350000 -3565.6234 -3565.6234 -0.025262998 -0.037910577 -0.073494307 0.03561589 -3565.6234 0 350100 -3565.6234 -3565.6234 -0.0015599999 -0.010134765 0.011350672 -0.0058959062 -3565.6234 0 350106 -3565.6234 -3565.6234 -0.00027907199 0.0012775008 -1.7059081e-05 -0.0020976577 -3565.6234 0 Loop time of 1.5997 on 1 procs for 779 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 = -3565.497934 -3565.62337799 -3565.62337799 Force two-norm initial, final = 27.825 3.90037e-06 Force max component initial, final = 25.8234 2.21825e-06 Final line search alpha, max atom move = 1 2.21825e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 64.20 Neigh | 0.35965 | 0.35965 | 0.35965 | 0.0 | 22.48 Comm | 0.070328 | 0.070328 | 0.070328 | 0.0 | 4.40 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.05 Other | | 0.1417 | | | 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: 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 = 295 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350106 -3563.998 -3563.998 7755.0158 -3796.7174 4287.7199 22774.045 -3563.998 0 350200 -3564.106 -3564.106 -964.86828 -852.17405 -1392.7067 -649.72402 -3564.106 0 350300 -3564.1067 -3564.1067 156.10831 114.48254 283.34284 70.49954 -3564.1067 0 350400 -3564.1067 -3564.1067 6.3689337 14.237233 -21.994953 26.864521 -3564.1067 0 350500 -3564.1068 -3564.1068 -7.6396022 3.1985223 -12.26493 -13.852399 -3564.1068 0 350600 -3564.1068 -3564.1068 -0.073242364 0.16035734 -0.15895923 -0.2211252 -3564.1068 0 350700 -3564.1068 -3564.1068 0.014859707 0.35378001 0.1454055 -0.45460639 -3564.1068 0 350800 -3564.1068 -3564.1068 9.815604e-06 -0.0020727848 -0.001656048 0.0037582796 -3564.1068 0 350900 -3564.1068 -3564.1068 0.00061998186 0.00083191396 0.00058204973 0.0004459819 -3564.1068 0 350961 -3564.1068 -3564.1068 -4.2852359e-07 -8.5600504e-08 -8.1962174e-07 -3.8034852e-07 -3564.1068 0 Loop time of 2.66568 on 1 procs for 855 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 = -3563.99804438 -3564.10675447 -3564.10675447 Force two-norm initial, final = 25.8533 1.90256e-09 Force max component initial, final = 24.0928 8.67312e-10 Final line search alpha, max atom move = 1 8.67312e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8687 | 1.8687 | 1.8687 | 0.0 | 70.10 Neigh | 0.49941 | 0.49941 | 0.49941 | 0.0 | 18.73 Comm | 0.080567 | 0.080567 | 0.080567 | 0.0 | 3.02 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.04 Other | | 0.2158 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 350961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350961 -3562.7201 -3562.7201 6712.2307 -3081.8669 3512.5288 19706.03 -3562.7201 0 351000 -3562.797 -3562.797 891.94888 820.72014 183.61009 1671.5164 -3562.797 0 351100 -3562.8014 -3562.8014 -275.08377 -409.55839 241.16154 -656.85445 -3562.8014 0 351200 -3562.8014 -3562.8014 -0.27391118 3.6458564 33.617487 -38.085077 -3562.8014 0 351300 -3562.8014 -3562.8014 5.3014029 5.686252 7.0026497 3.2153069 -3562.8014 0 351400 -3562.8014 -3562.8014 -0.78114115 -1.8710724 -0.2054883 -0.26686278 -3562.8014 0 351500 -3562.8014 -3562.8014 0.11267503 -0.17331807 0.21928681 0.29205633 -3562.8014 0 351600 -3562.8014 -3562.8014 -1.1077573 -1.2016883 -1.2033699 -0.91821356 -3562.8014 0 351609 -3562.8014 -3562.8014 -0.73859815 -0.73351342 -0.61536759 -0.86691345 -3562.8014 0 Loop time of 1.60941 on 1 procs for 648 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 = -3562.72014406 -3562.80142531 -3562.80142531 Force two-norm initial, final = 22.2937 0.00155831 Force max component initial, final = 20.8538 0.000917381 Final line search alpha, max atom move = 1 0.000917381 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 65.76 Neigh | 0.35256 | 0.35256 | 0.35256 | 0.0 | 21.91 Comm | 0.061249 | 0.061249 | 0.061249 | 0.0 | 3.81 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.1361 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 239 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351609 -3561.7053 -3561.7053 5335.2872 -2363.8046 2691.8728 15677.793 -3561.7053 0 351700 -3561.7574 -3561.7574 248.26894 145.86795 530.39792 68.540933 -3561.7574 0 351800 -3561.7578 -3561.7578 7.6476488 1.4186354 -4.5385422 26.062853 -3561.7578 0 351900 -3561.7578 -3561.7578 -9.2771486 -2.3093386 -20.377882 -5.1442257 -3561.7578 0 352000 -3561.7578 -3561.7578 -8.5196211 -8.2098462 -12.770668 -4.5783489 -3561.7578 0 352092 -3561.7578 -3561.7578 -0.28309985 0.099715433 -0.69024375 -0.25877124 -3561.7578 0 Loop time of 1.50911 on 1 procs for 483 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 = -3561.70530083 -3561.75778763 -3561.75778763 Force two-norm initial, final = 17.7077 0.00099805 Force max component initial, final = 16.5956 0.000730806 Final line search alpha, max atom move = 1 0.000730806 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9225 | 0.9225 | 0.9225 | 0.0 | 61.13 Neigh | 0.38176 | 0.38176 | 0.38176 | 0.0 | 25.30 Comm | 0.064096 | 0.064096 | 0.064096 | 0.0 | 4.25 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.012851 | 0.012851 | 0.012851 | 0.0 | 0.85 Other | | 0.1278 | | | 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: 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 = 257 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352092 -3560.9711 -3560.9711 3726.006 -1833.2397 1839.3503 11171.907 -3560.9711 0 352100 -3560.9895 -3560.9895 -1436.7162 -778.68839 -3005.8815 -525.57872 -3560.9895 0 352200 -3560.9984 -3560.9984 467.32457 127.41275 650.71008 623.85087 -3560.9984 0 352300 -3560.9986 -3560.9986 -66.767511 -114.63701 -65.323876 -20.341646 -3560.9986 0 352400 -3560.9986 -3560.9986 1.3526322 3.145988 -1.7199384 2.631847 -3560.9986 0 352500 -3560.9986 -3560.9986 -3.5474681 2.0876114 -7.4380259 -5.2919897 -3560.9986 0 352600 -3560.9986 -3560.9986 -0.060060454 -0.048663378 -0.038249617 -0.093268366 -3560.9986 0 352700 -3560.9986 -3560.9986 -0.049159572 -0.01315393 -0.035505015 -0.098819772 -3560.9986 0 352756 -3560.9986 -3560.9986 -0.028165379 -0.029838161 -0.024819337 -0.029838639 -3560.9986 0 Loop time of 1.46201 on 1 procs for 664 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 = -3560.97109211 -3560.99861295 -3560.99861295 Force two-norm initial, final = 12.642 6.82708e-05 Force max component initial, final = 11.8287 3.15987e-05 Final line search alpha, max atom move = 1 3.15987e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 68.87 Neigh | 0.2684 | 0.2684 | 0.2684 | 0.0 | 18.36 Comm | 0.05017 | 0.05017 | 0.05017 | 0.0 | 3.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.05 Other | | 0.1356 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 185 Dangerous builds = 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 : 352756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352756 -3560.5247 -3560.5247 2349.3834 -1001.1432 1170.4916 6878.8019 -3560.5247 0 352800 -3560.5347 -3560.5347 32.234567 14.348564 153.46627 -71.111135 -3560.5347 0 352900 -3560.5352 -3560.5352 22.963087 5.1353548 43.849982 19.903924 -3560.5352 0 353000 -3560.5352 -3560.5352 1.9862499 9.4675412 -0.89227559 -2.6165158 -3560.5352 0 353100 -3560.5352 -3560.5352 -0.52177325 -0.67432304 -0.5820444 -0.30895232 -3560.5352 0 353200 -3560.5352 -3560.5352 -0.043470224 -0.85037012 0.07940371 0.64055574 -3560.5352 0 353300 -3560.5352 -3560.5352 0.18436703 1.0043893 0.073483963 -0.52477221 -3560.5352 0 353400 -3560.5352 -3560.5352 -0.038123586 -0.088873616 0.046496922 -0.071994065 -3560.5352 0 353500 -3560.5352 -3560.5352 0.0030962037 0.073931528 -0.0064846707 -0.058158246 -3560.5352 0 353600 -3560.5352 -3560.5352 0.00036032279 0.00027583471 0.00055997986 0.0002451538 -3560.5352 0 353700 -3560.5352 -3560.5352 3.5469897e-06 3.4769361e-06 2.3453238e-06 4.8187094e-06 -3560.5352 0 353800 -3560.5352 -3560.5352 5.0528466e-08 7.3218833e-08 1.6087936e-07 -8.2512792e-08 -3560.5352 0 353897 -3560.5352 -3560.5352 2.06925e-07 3.6672279e-07 2.0405488e-07 4.9997311e-08 -3560.5352 0 Loop time of 2.24241 on 1 procs for 1141 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 = -3560.52471437 -3560.53516178 -3560.53516178 Force two-norm initial, final = 7.76607 4.6467e-10 Force max component initial, final = 7.28446 3.88396e-10 Final line search alpha, max atom move = 1 3.88396e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 77.98 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 9.12 Comm | 0.076579 | 0.076579 | 0.076579 | 0.0 | 3.42 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.06 Other | | 0.2111 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 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 : 353897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353897 -3560.3676 -3560.3676 816.25288 -458.84733 401.31507 2506.2909 -3560.3676 0 353900 -3560.3678 -3560.3678 891.52765 393.57113 97.975472 2183.0363 -3560.3678 0 354000 -3560.369 -3560.369 -44.924695 -114.81389 0.45737659 -20.417575 -3560.369 0 354100 -3560.369 -3560.369 -0.51681136 0.70799517 -7.42668 5.1682508 -3560.369 0 354200 -3560.369 -3560.369 0.15441273 0.017158259 0.089246058 0.35683386 -3560.369 0 354300 -3560.369 -3560.369 0.556772 0.79470396 -0.025156042 0.90076807 -3560.369 0 354400 -3560.369 -3560.369 -0.22826568 -0.2926327 -0.26989298 -0.12227136 -3560.369 0 354500 -3560.369 -3560.369 0.10782485 0.2887348 0.06323133 -0.028491585 -3560.369 0 354592 -3560.369 -3560.369 0.046830705 0.061134275 0.031638269 0.047719572 -3560.369 0 Loop time of 1.6155 on 1 procs for 695 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 = -3560.36759219 -3560.36897441 -3560.36897441 Force two-norm initial, final = 2.83795 0.000101943 Force max component initial, final = 2.65438 6.47494e-05 Final line search alpha, max atom move = 1 6.47494e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 73.93 Neigh | 0.2116 | 0.2116 | 0.2116 | 0.0 | 13.10 Comm | 0.050237 | 0.050237 | 0.050237 | 0.0 | 3.11 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.06 Other | | 0.158 | | | 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: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 158 Dangerous builds = 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 : 354592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354592 -3560.4984 -3560.4984 -685.44511 262.61452 -329.09051 -1989.8593 -3560.4984 0 354600 -3560.4989 -3560.4989 517.07813 265.49669 1067.0861 218.65158 -3560.4989 0 354700 -3560.4992 -3560.4992 -4.9263469 -8.9587179 -8.8520629 3.0317401 -3560.4992 0 354800 -3560.4992 -3560.4992 -0.79771926 -1.4193686 -0.41607634 -0.5577129 -3560.4992 0 354900 -3560.4992 -3560.4992 1.2474711 1.6052581 1.2829963 0.85415897 -3560.4992 0 355000 -3560.4992 -3560.4992 -0.18599183 -0.14345898 -0.037730714 -0.37678578 -3560.4992 0 355093 -3560.4992 -3560.4992 0.050177912 0.10312091 0.02492181 0.022491012 -3560.4992 0 Loop time of 1.38184 on 1 procs for 501 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 = -3560.49836615 -3560.49917254 -3560.49917254 Force two-norm initial, final = 2.2284 0.000121995 Force max component initial, final = 2.10751 0.000109214 Final line search alpha, max atom move = 1 0.000109214 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 77.13 Neigh | 0.14083 | 0.14083 | 0.14083 | 0.0 | 10.19 Comm | 0.049841 | 0.049841 | 0.049841 | 0.0 | 3.61 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.04 Other | | 0.1246 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355093 -3560.9183 -3560.9183 -1900.8437 1075.3272 -952.29159 -5825.5666 -3560.9183 0 355100 -3560.924 -3560.924 302.60267 467.19221 199.34386 241.27195 -3560.924 0 355200 -3560.9265 -3560.9265 19.684779 36.922823 -1.7165746 23.848089 -3560.9265 0 355300 -3560.9266 -3560.9266 18.79244 -0.48475045 42.010112 14.851957 -3560.9266 0 355400 -3560.9266 -3560.9266 -38.24697 0.27242948 -59.261758 -55.75158 -3560.9266 0 355500 -3560.9266 -3560.9266 -1.074033 -1.868509 1.4695204 -2.8231105 -3560.9266 0 355600 -3560.9266 -3560.9266 0.040267461 0.034445014 0.10434795 -0.01799058 -3560.9266 0 355700 -3560.9266 -3560.9266 -0.080509307 -0.15760752 -0.064056714 -0.019863689 -3560.9266 0 355800 -3560.9266 -3560.9266 -0.014272257 -0.05877393 -0.033431463 0.049388623 -3560.9266 0 355900 -3560.9266 -3560.9266 -0.00064271532 0.00078019985 -0.0038908252 0.0011824794 -3560.9266 0 356000 -3560.9266 -3560.9266 -3.1626937e-05 -1.0839874e-05 -2.9093321e-05 -5.4947616e-05 -3560.9266 0 356091 -3560.9266 -3560.9266 1.2230566e-05 1.8673303e-05 2.1129238e-06 1.5905471e-05 -3560.9266 0 Loop time of 2.18207 on 1 procs for 998 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 = -3560.91825777 -3560.92656103 -3560.92656103 Force two-norm initial, final = 6.62043 2.67613e-08 Force max component initial, final = 6.16981 1.97745e-08 Final line search alpha, max atom move = 1 1.97745e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7078 | 1.7078 | 1.7078 | 0.0 | 78.26 Neigh | 0.23677 | 0.23677 | 0.23677 | 0.0 | 10.85 Comm | 0.066424 | 0.066424 | 0.066424 | 0.0 | 3.04 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.05 Other | | 0.1698 | | | 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: 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 = 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 : 356091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356091 -3561.6254 -3561.6254 -3219.3175 1668.9711 -1527.4167 -9799.507 -3561.6254 0 356100 -3561.6432 -3561.6432 -5158.5442 -8311.0769 -6749.8839 -414.6718 -3561.6432 0 356200 -3561.6488 -3561.6488 -109.02419 -102.58593 -279.06372 54.577079 -3561.6488 0 356300 -3561.6488 -3561.6488 24.647655 33.767835 11.77886 28.396268 -3561.6488 0 356400 -3561.6488 -3561.6488 16.460265 6.4020484 24.144849 18.833897 -3561.6488 0 356500 -3561.6488 -3561.6488 -0.086735242 0.039272733 -0.77181125 0.47233279 -3561.6488 0 356600 -3561.6488 -3561.6488 -0.010615872 -0.013516401 0.075140726 -0.09347194 -3561.6488 0 356636 -3561.6488 -3561.6488 -0.0060043409 -0.00038897731 -0.0065801308 -0.011043915 -3561.6488 0 Loop time of 1.4291 on 1 procs for 545 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 = -3561.62537401 -3561.64884721 -3561.64884721 Force two-norm initial, final = 11.0923 2.20541e-05 Force max component initial, final = 10.3776 1.16955e-05 Final line search alpha, max atom move = 1 1.16955e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99656 | 0.99656 | 0.99656 | 0.0 | 69.73 Neigh | 0.26701 | 0.26701 | 0.26701 | 0.0 | 18.68 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 2.78 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.04 Other | | 0.125 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356636 -3562.6126 -3562.6126 -4582.3237 2192.8618 -2135.3846 -13804.448 -3562.6126 0 356700 -3562.657 -3562.657 -64.876494 -92.370211 -75.560851 -26.69842 -3562.657 0 356800 -3562.6579 -3562.6579 -11.544611 32.145596 -50.841588 -15.937841 -3562.6579 0 356900 -3562.6579 -3562.6579 53.735135 86.703584 31.568928 42.932894 -3562.6579 0 357000 -3562.6579 -3562.6579 0.99178448 0.14532428 2.2627449 0.56728426 -3562.6579 0 357100 -3562.6579 -3562.6579 2.9173361 4.0313759 0.90666578 3.8139666 -3562.6579 0 357200 -3562.6579 -3562.6579 -0.017456211 -0.16682451 -0.060402132 0.17485801 -3562.6579 0 357300 -3562.6579 -3562.6579 -0.04853523 0.1459845 0.097126599 -0.38871679 -3562.6579 0 357400 -3562.6579 -3562.6579 -0.67524441 -1.3028613 -0.3422125 -0.38065946 -3562.6579 0 357500 -3562.6579 -3562.6579 0.0083789752 0.031710176 -0.0080991543 0.0015259034 -3562.6579 0 357600 -3562.6579 -3562.6579 0.00025157461 0.00025339268 0.00032189595 0.00017943522 -3562.6579 0 357657 -3562.6579 -3562.6579 -2.6492756e-06 3.801978e-06 6.3228999e-08 -1.1813034e-05 -3562.6579 0 Loop time of 2.01193 on 1 procs for 1021 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 = -3562.61256473 -3562.65792976 -3562.65792976 Force two-norm initial, final = 15.5687 1.89781e-08 Force max component initial, final = 14.6164 1.25081e-08 Final line search alpha, max atom move = 1 1.25081e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 75.84 Neigh | 0.25344 | 0.25344 | 0.25344 | 0.0 | 12.60 Comm | 0.065859 | 0.065859 | 0.065859 | 0.0 | 3.27 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.05 Other | | 0.1656 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357657 -3563.8606 -3563.8606 -5879.0302 2629.7561 -3004.3154 -17262.531 -3563.8606 0 357700 -3563.9274 -3563.9274 1265.7037 2088.2053 1374.0904 334.81538 -3563.9274 0 357800 -3563.9319 -3563.9319 83.100174 168.77503 -4.828123 85.35362 -3563.9319 0 357900 -3563.9322 -3563.9322 -79.320117 -74.80592 -56.358741 -106.79569 -3563.9322 0 358000 -3563.9322 -3563.9322 4.9918129 -20.938712 17.370553 18.543598 -3563.9322 0 358100 -3563.9322 -3563.9322 1.5524676 3.1611326 1.023501 0.47276929 -3563.9322 0 358200 -3563.9322 -3563.9322 -0.40478507 -0.4541031 -0.62589988 -0.13435225 -3563.9322 0 358300 -3563.9322 -3563.9322 -0.33048719 -0.42487592 -0.036855016 -0.52973065 -3563.9322 0 358400 -3563.9322 -3563.9322 -0.076528318 0.017281722 -0.25977818 0.012911508 -3563.9322 0 358500 -3563.9322 -3563.9322 -0.00021385337 0.00026926974 0.00014822471 -0.0010590546 -3563.9322 0 358576 -3563.9322 -3563.9322 -4.2355797e-05 -0.00011394279 -4.804478e-06 -8.3201202e-06 -3563.9322 0 Loop time of 1.84792 on 1 procs for 919 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 = -3563.86060023 -3563.93218502 -3563.93218502 Force two-norm initial, final = 19.4976 1.37091e-07 Force max component initial, final = 18.2739 1.20578e-07 Final line search alpha, max atom move = 1 1.20578e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 72.52 Neigh | 0.27669 | 0.27669 | 0.27669 | 0.0 | 14.97 Comm | 0.080684 | 0.080684 | 0.080684 | 0.0 | 4.37 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.06 Other | | 0.1491 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358576 -3565.3307 -3565.3307 -6745.8084 3220.5937 -3627.0219 -19830.997 -3565.3307 0 358600 -3565.416 -3565.416 -967.77549 -535.85913 -409.10258 -1958.3647 -3565.416 0 358700 -3565.4268 -3565.4268 25.562785 133.33258 24.536749 -81.180977 -3565.4268 0 358800 -3565.4272 -3565.4272 -8.2496151 -52.046264 -60.954531 88.25195 -3565.4272 0 358900 -3565.4272 -3565.4272 -0.56457073 -11.456824 0.014994161 9.7481181 -3565.4272 0 359000 -3565.4272 -3565.4272 3.2864059 4.4257371 0.29376757 5.1397131 -3565.4272 0 359100 -3565.4272 -3565.4272 -0.010480803 0.042267302 -0.033756425 -0.039953285 -3565.4272 0 359200 -3565.4272 -3565.4272 0.050503814 0.081665206 -0.0056969823 0.075543218 -3565.4272 0 359300 -3565.4272 -3565.4272 -0.00083432404 0.0045333891 -0.0060394579 -0.00099690332 -3565.4272 0 359390 -3565.4272 -3565.4272 -6.8225179e-06 -8.1352331e-06 -5.4890942e-06 -6.8432264e-06 -3565.4272 0 Loop time of 1.871 on 1 procs for 814 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 = -3565.33067927 -3565.42724495 -3565.42724495 Force two-norm initial, final = 22.4681 1.29432e-08 Force max component initial, final = 20.987 8.60597e-09 Final line search alpha, max atom move = 1 8.60597e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 72.59 Neigh | 0.27231 | 0.27231 | 0.27231 | 0.0 | 14.55 Comm | 0.070863 | 0.070863 | 0.070863 | 0.0 | 3.79 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.05 Other | | 0.1687 | | | 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: 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 = 243 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 : 359390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359390 -3566.9454 -3566.9454 -7404.9839 3613.1198 -4224.1029 -21603.969 -3566.9454 0 359400 -3567.036 -3567.036 1678.1289 7185.0748 1922.3422 -4073.0302 -3567.036 0 359500 -3567.0581 -3567.0581 -606.13613 -884.71597 -932.52933 -1.1630824 -3567.0581 0 359600 -3567.0593 -3567.0593 -87.16159 15.541031 -145.20143 -131.82437 -3567.0593 0 359700 -3567.0593 -3567.0593 -2.4862235 -35.714578 20.043466 8.2124418 -3567.0593 0 359800 -3567.0593 -3567.0593 15.408943 3.6458781 18.253892 24.32706 -3567.0593 0 359900 -3567.0593 -3567.0593 -1.0151052 -1.8400643 1.1883073 -2.3935586 -3567.0593 0 360000 -3567.0593 -3567.0593 -0.22142831 -0.10678353 0.14101412 -0.69851551 -3567.0593 0 360075 -3567.0593 -3567.0593 -0.22831761 0.028009256 -0.4017113 -0.31125078 -3567.0593 0 Loop time of 1.99344 on 1 procs for 685 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.9453627 -3567.05931676 -3567.05931676 Force two-norm initial, final = 24.5232 0.000564803 Force max component initial, final = 22.8561 0.00042488 Final line search alpha, max atom move = 1 0.00042488 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 66.81 Neigh | 0.39191 | 0.39191 | 0.39191 | 0.0 | 19.66 Comm | 0.070627 | 0.070627 | 0.070627 | 0.0 | 3.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.04 Other | | 0.198 | | | 9.94 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 288 Dangerous builds = 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 : 360075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360075 -3568.5629 -3568.5629 -7167.7508 4116.5959 -4767.9378 -20851.91 -3568.5629 0 360100 -3568.6627 -3568.6627 -1465.3693 1827.7941 -1513.6992 -4710.2026 -3568.6627 0 360200 -3568.6727 -3568.6727 -64.926896 -99.441076 -110.73999 15.400373 -3568.6727 0 360300 -3568.6728 -3568.6728 -31.198041 -28.904837 -15.294805 -49.394481 -3568.6728 0 360400 -3568.6728 -3568.6728 2.6374504 0.0022874389 -2.0836091 9.9936729 -3568.6728 0 360500 -3568.6728 -3568.6728 -1.3977174 -1.8173314 -0.8682204 -1.5076003 -3568.6728 0 360600 -3568.6728 -3568.6728 0.14217476 -0.28831787 0.12399025 0.5908519 -3568.6728 0 360673 -3568.6728 -3568.6728 -0.063891331 -0.05660657 -0.10155534 -0.033512083 -3568.6728 0 Loop time of 1.42993 on 1 procs for 598 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 = -3568.56294747 -3568.6727822 -3568.6727822 Force two-norm initial, final = 23.9558 0.000128334 Force max component initial, final = 22.053 0.000107381 Final line search alpha, max atom move = 1 0.000107381 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9653 | 0.9653 | 0.9653 | 0.0 | 67.51 Neigh | 0.27939 | 0.27939 | 0.27939 | 0.0 | 19.54 Comm | 0.066325 | 0.066325 | 0.066325 | 0.0 | 4.64 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.1181 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 360673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360673 -3569.9501 -3569.9501 -6075.0517 4320.1394 -4845.2229 -17700.072 -3569.9501 0 360700 -3570.0217 -3570.0217 246.28548 478.97297 458.94317 -199.05971 -3570.0217 0 360800 -3570.0286 -3570.0286 89.009982 329.8166 5.133938 -67.920596 -3570.0286 0 360900 -3570.0287 -3570.0287 -53.811828 -54.588903 -42.903806 -63.942773 -3570.0287 0 361000 -3570.0287 -3570.0287 -0.3206586 0.43359407 -3.4121661 2.0165962 -3570.0287 0 361100 -3570.0287 -3570.0287 -0.44715594 -0.74955 -0.47043004 -0.12148777 -3570.0287 0 361200 -3570.0287 -3570.0287 -0.58073919 -0.050385795 -1.0794521 -0.61237971 -3570.0287 0 361300 -3570.0287 -3570.0287 -0.59909992 -0.62213792 -0.75885839 -0.41630345 -3570.0287 0 361310 -3570.0287 -3570.0287 -0.25449031 -0.61002022 0.051692372 -0.20514307 -3570.0287 0 Loop time of 1.72976 on 1 procs for 637 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 = -3569.95008191 -3570.02869514 -3570.02869514 Force two-norm initial, final = 20.6982 0.00097061 Force max component initial, final = 18.7136 0.000644664 Final line search alpha, max atom move = 1 0.000644664 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 71.41 Neigh | 0.28477 | 0.28477 | 0.28477 | 0.0 | 16.46 Comm | 0.06811 | 0.06811 | 0.06811 | 0.0 | 3.94 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.04 Other | | 0.1408 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 361310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361310 -3570.7925 -3570.7925 -3483.2395 4560.8512 -4595.1688 -10415.401 -3570.7925 0 361400 -3570.8199 -3570.8199 -345.83131 -251.43445 20.568838 -806.62831 -3570.8199 0 361500 -3570.8206 -3570.8206 -20.534794 -54.568119 2.1110245 -9.1472887 -3570.8206 0 361600 -3570.8206 -3570.8206 -0.41940189 -0.69181914 0.48565621 -1.0520427 -3570.8206 0 361700 -3570.8206 -3570.8206 -0.0037143432 0.2055813 -0.12392612 -0.092798211 -3570.8206 0 361800 -3570.8206 -3570.8206 -0.01821213 -0.081965454 -0.087592333 0.1149214 -3570.8206 0 361836 -3570.8206 -3570.8206 -0.028879496 -0.030231957 -0.037865675 -0.018540857 -3570.8206 0 Loop time of 1.20829 on 1 procs for 526 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 = -3570.79253124 -3570.82058084 -3570.82058084 Force two-norm initial, final = 13.3902 6.5385e-05 Force max component initial, final = 11.0089 4.00228e-05 Final line search alpha, max atom move = 1 4.00228e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78687 | 0.78687 | 0.78687 | 0.0 | 65.12 Neigh | 0.27162 | 0.27162 | 0.27162 | 0.0 | 22.48 Comm | 0.043792 | 0.043792 | 0.043792 | 0.0 | 3.62 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.1053 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 214 Dangerous builds = 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 : 361836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361836 -3570.7696 -3570.7696 315.48721 4379.4238 -3862.773 429.81081 -3570.7696 0 361900 -3570.7702 -3570.7702 4.023134 1.3454905 1.7897198 8.9341917 -3570.7702 0 362000 -3570.7702 -3570.7702 -2.173015 -0.41611145 -4.0622218 -2.0407116 -3570.7702 0 362100 -3570.7702 -3570.7702 0.00081154301 0.0088009698 -0.0047272667 -0.0016390741 -3570.7702 0 362114 -3570.7702 -3570.7702 0.059642308 -0.0010627909 0.093088032 0.086901684 -3570.7702 0 Loop time of 0.613362 on 1 procs for 278 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 = -3570.76961038 -3570.77015683 -3570.77015683 Force two-norm initial, final = 6.18961 0.000140573 Force max component initial, final = 4.62831 9.83907e-05 Final line search alpha, max atom move = 1 9.83907e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43027 | 0.43027 | 0.43027 | 0.0 | 70.15 Neigh | 0.08405 | 0.08405 | 0.08405 | 0.0 | 13.70 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 3.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.06 Other | | 0.07593 | | | 12.38 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 = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362114 -3569.7369 -3569.7369 4881.6577 3823.4335 -2775.2661 13596.806 -3569.7369 0 362200 -3569.7785 -3569.7785 179.70238 50.668206 92.90165 395.5373 -3569.7785 0 362300 -3569.779 -3569.779 -101.52931 -196.05708 9.9909202 -118.52177 -3569.779 0 362400 -3569.779 -3569.779 -3.2610289 -9.9568785 7.6882564 -7.5144647 -3569.779 0 362500 -3569.779 -3569.779 0.79720804 0.35191283 0.43799582 1.6017155 -3569.779 0 362600 -3569.779 -3569.779 0.38178386 0.68333375 0.038675497 0.42334233 -3569.779 0 362700 -3569.779 -3569.779 0.070431295 -0.23416874 0.041071498 0.40439113 -3569.779 0 362800 -3569.779 -3569.779 0.022662024 0.099359126 0.018401737 -0.049774791 -3569.779 0 362900 -3569.779 -3569.779 -6.5771355e-05 0.00062032851 -0.00024306876 -0.00057457381 -3569.779 0 362993 -3569.779 -3569.779 -7.4542604e-07 6.7655783e-07 -1.2371979e-06 -1.675638e-06 -3569.779 0 Loop time of 1.99328 on 1 procs for 879 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 = -3569.73686742 -3569.77897627 -3569.77897627 Force two-norm initial, final = 15.8284 2.39984e-09 Force max component initial, final = 14.3697 1.77081e-09 Final line search alpha, max atom move = 1 1.77081e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 72.29 Neigh | 0.3117 | 0.3117 | 0.3117 | 0.0 | 15.64 Comm | 0.070818 | 0.070818 | 0.070818 | 0.0 | 3.55 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.05 Other | | 0.1686 | | | 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: 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 = 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 : 362993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362993 -3567.8543 -3567.8543 8964.2402 2621.835 -1455.8507 25726.736 -3567.8543 0 363000 -3567.9506 -3567.9506 2048.2723 1725.5503 1761.7055 2657.5611 -3567.9506 0 363100 -3567.9972 -3567.9972 -9.3970007 126.4381 37.900522 -192.52962 -3567.9972 0 363200 -3567.9975 -3567.9975 5.8906687 8.7906606 8.074871 0.80647448 -3567.9975 0 363300 -3567.9976 -3567.9976 -7.2140425 74.010258 -11.223594 -84.428792 -3567.9976 0 363400 -3567.9976 -3567.9976 -3.652067 5.3439037 8.1694332 -24.469538 -3567.9976 0 363500 -3567.9976 -3567.9976 -0.097534132 -0.10022208 0.048831953 -0.24121227 -3567.9976 0 363553 -3567.9976 -3567.9976 0.14665399 0.0093447414 -0.16773471 0.59835193 -3567.9976 0 Loop time of 1.59727 on 1 procs for 560 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 = -3567.85429549 -3567.9975659 -3567.9975659 Force two-norm initial, final = 28.6018 0.000672047 Force max component initial, final = 27.1943 0.000632434 Final line search alpha, max atom move = 1 0.000632434 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 64.82 Neigh | 0.37536 | 0.37536 | 0.37536 | 0.0 | 23.50 Comm | 0.055599 | 0.055599 | 0.055599 | 0.0 | 3.48 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.13 | | | 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: 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 = 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 : 363553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363553 -3565.4893 -3565.4893 11845.327 1340.0061 -362.24449 34558.22 -3565.4893 0 363600 -3565.7243 -3565.7243 455.90904 660.24096 222.98474 484.50142 -3565.7243 0 363700 -3565.7324 -3565.7324 -118.91165 -164.59531 -95.520796 -96.618849 -3565.7324 0 363800 -3565.7325 -3565.7325 34.884286 86.594337 -103.22925 121.28777 -3565.7325 0 363900 -3565.7325 -3565.7325 -56.664133 4.6629577 -78.463936 -96.191421 -3565.7325 0 364000 -3565.7325 -3565.7325 0.3047407 10.052472 -3.7700604 -5.3681899 -3565.7325 0 364100 -3565.7325 -3565.7325 -1.2236009 -0.39929179 -2.0987957 -1.1727152 -3565.7325 0 364200 -3565.7325 -3565.7325 0.20632133 -0.26054349 0.67998383 0.19952365 -3565.7325 0 364300 -3565.7325 -3565.7325 0.01422662 0.010878279 0.019038225 0.012763356 -3565.7325 0 364400 -3565.7325 -3565.7325 -0.00051498669 -0.00068911807 0.00087315588 -0.0017289979 -3565.7325 0 364500 -3565.7325 -3565.7325 -7.1315912e-06 -1.1630148e-05 -2.3281135e-05 1.351651e-05 -3565.7325 0 364586 -3565.7325 -3565.7325 -7.4742189e-07 -4.416707e-07 -4.4126419e-07 -1.3593308e-06 -3565.7325 0 Loop time of 2.53441 on 1 procs for 1033 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 = -3565.48926316 -3565.73252643 -3565.73252643 Force two-norm initial, final = 38.168 1.59475e-09 Force max component initial, final = 36.5421 1.43724e-09 Final line search alpha, max atom move = 1 1.43724e-09 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.774 | 1.774 | 1.774 | 0.0 | 70.00 Neigh | 0.45812 | 0.45812 | 0.45812 | 0.0 | 18.08 Comm | 0.088255 | 0.088255 | 0.088255 | 0.0 | 3.48 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.05 Other | | 0.2124 | | | 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: 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 = 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 : 364586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364586 -3563.0037 -3563.0037 12858.996 -126.44917 434.56623 38268.87 -3563.0037 0 364600 -3563.2417 -3563.2417 -5367.9071 -5428.6658 -10705.146 30.090793 -3563.2417 0 364700 -3563.2927 -3563.2927 -584.32313 -417.7948 -483.48246 -851.69215 -3563.2927 0 364800 -3563.2949 -3563.2949 0.014853607 -1.4544717 -3.7345868 5.2336193 -3563.2949 0 364900 -3563.295 -3563.295 -5.1419836 -2.2301832 -5.8324504 -7.3633173 -3563.295 0 365000 -3563.295 -3563.295 -0.011996153 -0.12526686 0.048545076 0.04073332 -3563.295 0 365100 -3563.295 -3563.295 -0.24807455 0.48571267 1.1970073 -2.4269436 -3563.295 0 365200 -3563.295 -3563.295 0.31883312 0.065402237 0.529178 0.36191911 -3563.295 0 365300 -3563.295 -3563.295 -0.0080467457 -0.02165314 -0.0079733048 0.0054862072 -3563.295 0 365320 -3563.295 -3563.295 0.0080324905 0.01750365 0.014882915 -0.0082890931 -3563.295 0 Loop time of 2.31338 on 1 procs for 734 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 = -3563.00374306 -3563.29496833 -3563.29496833 Force two-norm initial, final = 42.2378 5.50137e-05 Force max component initial, final = 40.4844 1.85288e-05 Final line search alpha, max atom move = 1 1.85288e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 63.95 Neigh | 0.5005 | 0.5005 | 0.5005 | 0.0 | 21.63 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 5.39 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.03 Other | | 0.2078 | | | 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: 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 = 227 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365320 -3560.6218 -3560.6218 12792.564 -989.39891 817.84857 38549.242 -3560.6218 0 365400 -3560.906 -3560.906 -469.48741 -403.30428 -769.09283 -236.06511 -3560.906 0 365500 -3560.9111 -3560.9111 320.09951 580.02707 142.62289 237.64859 -3560.9111 0 365600 -3560.9112 -3560.9112 -9.794795 -58.219712 11.458324 17.377003 -3560.9112 0 365700 -3560.9112 -3560.9112 -0.17471645 -0.12557482 -0.15754337 -0.24103116 -3560.9112 0 365800 -3560.9112 -3560.9112 -0.048022422 -0.092916305 -0.032264931 -0.01888603 -3560.9112 0 365900 -3560.9112 -3560.9112 -0.0060555538 0.005640568 0.047047252 -0.070854482 -3560.9112 0 366000 -3560.9112 -3560.9112 -0.02255013 -0.050309648 0.0034353545 -0.020776097 -3560.9112 0 366100 -3560.9112 -3560.9112 -0.00030378373 -0.00020857287 -0.00046095145 -0.00024182687 -3560.9112 0 366200 -3560.9112 -3560.9112 3.4657386e-08 1.2472086e-07 -1.2847323e-07 1.0772453e-07 -3560.9112 0 366222 -3560.9112 -3560.9112 -1.1832008e-06 -1.8651934e-06 -5.6804996e-07 -1.1163589e-06 -3560.9112 0 Loop time of 2.00655 on 1 procs for 902 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 = -3560.62180253 -3560.91118361 -3560.91118361 Force two-norm initial, final = 42.5356 2.39713e-09 Force max component initial, final = 40.8018 1.97546e-09 Final line search alpha, max atom move = 1 1.97546e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 75.21 Neigh | 0.27897 | 0.27897 | 0.27897 | 0.0 | 13.90 Comm | 0.063523 | 0.063523 | 0.063523 | 0.0 | 3.17 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.1538 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 366222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366222 -3558.4619 -3558.4619 11861.458 -1633.9749 967.99247 36250.358 -3558.4619 0 366300 -3558.7115 -3558.7115 -1115.4535 -2729.1483 332.35377 -949.56599 -3558.7115 0 366400 -3558.715 -3558.715 20.760406 57.511571 52.959934 -48.190287 -3558.715 0 366500 -3558.7151 -3558.7151 3.0974682 -3.3822341 4.8496641 7.8249747 -3558.7151 0 366600 -3558.7151 -3558.7151 -7.4769837 -4.6040309 -13.465893 -4.3610277 -3558.7151 0 366700 -3558.7151 -3558.7151 -0.72210372 -1.985388 -0.76389883 0.5829757 -3558.7151 0 366800 -3558.7151 -3558.7151 6.6459815 -0.51909757 9.832459 10.624583 -3558.7151 0 366900 -3558.7151 -3558.7151 0.0032724231 -0.0044750374 -0.0038480765 0.018140383 -3558.7151 0 367000 -3558.7151 -3558.7151 2.6222455e-05 0.00015530677 -2.1109483e-05 -5.5529919e-05 -3558.7151 0 367100 -3558.7151 -3558.7151 2.8457081e-07 1.0091252e-06 5.8206655e-07 -7.3747935e-07 -3558.7151 0 367200 -3558.7151 -3558.7151 9.8985801e-08 4.7071426e-08 2.6579836e-07 -1.5912385e-08 -3558.7151 0 367274 -3558.7151 -3558.7151 -3.6135747e-08 1.3815884e-07 -6.9617063e-08 -1.7694902e-07 -3558.7151 0 Loop time of 2.70021 on 1 procs for 1052 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 = -3558.46190479 -3558.71512028 -3558.71512028 Force two-norm initial, final = 40.0046 2.58932e-10 Force max component initial, final = 38.389 1.87382e-10 Final line search alpha, max atom move = 1 1.87382e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.883 | 1.883 | 1.883 | 0.0 | 69.74 Neigh | 0.49811 | 0.49811 | 0.49811 | 0.0 | 18.45 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 4.50 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.04 Other | | 0.1964 | | | 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: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 316 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367274 -3556.5769 -3556.5769 10600.825 -1905.9953 1021.7455 32686.725 -3556.5769 0 367300 -3556.7636 -3556.7636 -1217.9362 -4982.3771 -1470.9666 2799.5352 -3556.7636 0 367400 -3556.7806 -3556.7806 -80.43914 -130.84339 -70.993036 -39.480996 -3556.7806 0 367500 -3556.7807 -3556.7807 30.148457 59.681692 60.830836 -30.067155 -3556.7807 0 367600 -3556.7807 -3556.7807 4.0387211 -1.0824177 10.596273 2.6023075 -3556.7807 0 367700 -3556.7807 -3556.7807 -4.66895 -3.2790777 -4.8922244 -5.8355478 -3556.7807 0 367800 -3556.7807 -3556.7807 0.09110624 1.3754047 -0.15386852 -0.94821743 -3556.7807 0 367900 -3556.7807 -3556.7807 0.13413781 0.3352789 0.15418804 -0.087053517 -3556.7807 0 367917 -3556.7807 -3556.7807 0.10128643 -0.18246385 0.085430369 0.40089277 -3556.7807 0 Loop time of 1.40129 on 1 procs for 643 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 = -3556.57691224 -3556.78071738 -3556.78071738 Force two-norm initial, final = 36.0651 0.000573598 Force max component initial, final = 34.6329 0.000424756 Final line search alpha, max atom move = 1 0.000424756 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90118 | 0.90118 | 0.90118 | 0.0 | 64.31 Neigh | 0.34622 | 0.34622 | 0.34622 | 0.0 | 24.71 Comm | 0.050629 | 0.050629 | 0.050629 | 0.0 | 3.61 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1024 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 257 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 : 367917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367917 -3554.9824 -3554.9824 8831.3672 -2197.6345 800.90723 27890.829 -3554.9824 0 368000 -3555.1304 -3555.1304 404.16462 241.76514 594.35447 376.37424 -3555.1304 0 368100 -3555.1332 -3555.1332 -0.29828702 -51.657947 -76.103235 126.86632 -3555.1332 0 368200 -3555.1332 -3555.1332 2.8066449 -6.1872997 1.4063078 13.200926 -3555.1332 0 368300 -3555.1332 -3555.1332 -3.0921126 -1.8937104 -3.3146123 -4.068015 -3555.1332 0 368400 -3555.1332 -3555.1332 -0.71690237 -0.17540593 0.50568259 -2.4809838 -3555.1332 0 368500 -3555.1332 -3555.1332 -1.050826 -1.2048705 -1.2183683 -0.72923915 -3555.1332 0 368545 -3555.1332 -3555.1332 -0.87154868 -0.55676022 -1.3018451 -0.75604072 -3555.1332 0 Loop time of 1.34322 on 1 procs for 628 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 = -3554.98240641 -3555.13321577 -3555.13321577 Force two-norm initial, final = 30.8166 0.00195793 Force max component initial, final = 29.5655 0.00138052 Final line search alpha, max atom move = 1 0.00138052 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92221 | 0.92221 | 0.92221 | 0.0 | 68.66 Neigh | 0.23751 | 0.23751 | 0.23751 | 0.0 | 17.68 Comm | 0.047614 | 0.047614 | 0.047614 | 0.0 | 3.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.1351 | | | 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: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 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 : 368545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368545 -3553.6702 -3553.6702 7274.1959 -2000.4998 733.27614 23089.811 -3553.6702 0 368600 -3553.7712 -3553.7712 -26.216948 -124.71528 50.663103 -4.5986668 -3553.7712 0 368700 -3553.7748 -3553.7748 -17.104999 -20.472478 -10.159463 -20.683055 -3553.7748 0 368800 -3553.7748 -3553.7748 45.75299 57.853395 39.064888 40.340688 -3553.7748 0 368900 -3553.7749 -3553.7749 -1.3101778 -1.3671598 -0.63293421 -1.9304393 -3553.7749 0 369000 -3553.7749 -3553.7749 -0.10357028 0.24008352 0.78532725 -1.3361216 -3553.7749 0 369100 -3553.7749 -3553.7749 -0.64591196 -1.2227844 -0.036585396 -0.67836608 -3553.7749 0 369200 -3553.7749 -3553.7749 -0.031231034 -0.091115741 -0.12940284 0.12682548 -3553.7749 0 369300 -3553.7749 -3553.7749 -0.013099413 -0.022561738 0.0017013614 -0.018437862 -3553.7749 0 369339 -3553.7749 -3553.7749 0.00014365598 0.0024858522 0.00014894402 -0.0022038283 -3553.7749 0 Loop time of 1.7061 on 1 procs for 794 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 = -3553.67019464 -3553.77485285 -3553.77485285 Force two-norm initial, final = 25.5254 6.11126e-06 Force max component initial, final = 24.4863 2.63722e-06 Final line search alpha, max atom move = 1 2.63722e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 67.51 Neigh | 0.34078 | 0.34078 | 0.34078 | 0.0 | 19.97 Comm | 0.070339 | 0.070339 | 0.070339 | 0.0 | 4.12 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.1421 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 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 : 369339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369339 -3552.6337 -3552.6337 5823.8078 -1608.3518 663.47008 18416.305 -3552.6337 0 369400 -3552.6987 -3552.6987 11.894157 114.74218 164.89742 -243.95713 -3552.6987 0 369500 -3552.7005 -3552.7005 -51.122204 -68.09146 24.314632 -109.58979 -3552.7005 0 369600 -3552.7006 -3552.7006 -14.302157 -0.91334879 -13.278879 -28.714244 -3552.7006 0 369700 -3552.7006 -3552.7006 0.43004931 1.1327798 3.08388 -2.9265118 -3552.7006 0 369800 -3552.7006 -3552.7006 1.5988195 2.7633549 2.0844438 -0.051340275 -3552.7006 0 369900 -3552.7006 -3552.7006 -0.2670597 -0.40766527 -0.1932464 -0.20026742 -3552.7006 0 370000 -3552.7006 -3552.7006 0.040506225 -0.019448897 0.043910166 0.097057407 -3552.7006 0 370100 -3552.7006 -3552.7006 2.1918353e-05 0.00040396119 -0.00036050476 2.2298627e-05 -3552.7006 0 370200 -3552.7006 -3552.7006 1.5564392e-06 -5.7005887e-07 3.4086361e-07 4.8985129e-06 -3552.7006 0 370208 -3552.7006 -3552.7006 1.054185e-08 5.4259556e-07 4.7754737e-07 -9.8851738e-07 -3552.7006 0 Loop time of 2.37462 on 1 procs for 869 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 = -3552.63365072 -3552.70058006 -3552.70058006 Force two-norm initial, final = 20.3508 2.4127e-09 Force max component initial, final = 19.5369 1.04867e-09 Final line search alpha, max atom move = 1 1.04867e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 67.25 Neigh | 0.55584 | 0.55584 | 0.55584 | 0.0 | 23.41 Comm | 0.068203 | 0.068203 | 0.068203 | 0.0 | 2.87 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.04 Other | | 0.1524 | | | 6.42 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: 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 = 272 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 : 370208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370208 -3551.8642 -3551.8642 4258.4034 -1317.5975 442.42858 13650.379 -3551.8642 0 370300 -3551.9012 -3551.9012 -36.534495 -47.224253 -35.354508 -27.024724 -3551.9012 0 370400 -3551.9015 -3551.9015 -13.930294 -23.332662 -45.709096 27.250876 -3551.9015 0 370500 -3551.9015 -3551.9015 2.0961476 -14.974203 0.38095082 20.881695 -3551.9015 0 370600 -3551.9015 -3551.9015 0.11823324 2.0417932 0.38684354 -2.073937 -3551.9015 0 370700 -3551.9015 -3551.9015 -1.6776161 -3.2537806 0.79594472 -2.5750124 -3551.9015 0 370800 -3551.9015 -3551.9015 -0.05056775 -0.069169114 -0.17740501 0.094870872 -3551.9015 0 370900 -3551.9015 -3551.9015 -0.041541329 0.056878049 -0.19025044 0.0087484026 -3551.9015 0 371000 -3551.9015 -3551.9015 -0.0036058642 0.023129782 -0.015934635 -0.018012739 -3551.9015 0 371100 -3551.9015 -3551.9015 -1.6153626e-05 -2.1322713e-05 -3.1161936e-05 4.0237712e-06 -3551.9015 0 371200 -3551.9015 -3551.9015 -2.5118776e-06 -3.8831972e-06 -1.3014709e-06 -2.3509649e-06 -3551.9015 0 371281 -3551.9015 -3551.9015 8.9023642e-08 8.3431382e-08 9.47162e-08 8.8923344e-08 -3551.9015 0 Loop time of 2.24662 on 1 procs for 1073 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 = -3551.86415112 -3551.90152298 -3551.90152298 Force two-norm initial, final = 15.0934 1.81633e-10 Force max component initial, final = 14.4851 1.00528e-10 Final line search alpha, max atom move = 1 1.00528e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 70.30 Neigh | 0.3836 | 0.3836 | 0.3836 | 0.0 | 17.07 Comm | 0.081292 | 0.081292 | 0.081292 | 0.0 | 3.62 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.05 Other | | 0.2008 | | | 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: 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 = 286 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371281 -3551.3517 -3551.3517 2781.0798 -997.34101 268.1582 9072.4223 -3551.3517 0 371300 -3551.3662 -3551.3662 320.05549 385.38308 415.88548 158.89791 -3551.3662 0 371400 -3551.3683 -3551.3683 25.711144 174.60343 -95.169542 -2.3004526 -3551.3683 0 371500 -3551.3684 -3551.3684 5.9736053 53.868012 10.17557 -46.122766 -3551.3684 0 371600 -3551.3684 -3551.3684 -17.342167 -31.387876 -18.57387 -2.0647551 -3551.3684 0 371700 -3551.3684 -3551.3684 6.3969306 8.1081767 10.852068 0.23054702 -3551.3684 0 371744 -3551.3684 -3551.3684 0.20562014 0.12014068 0.2493586 0.24736113 -3551.3684 0 Loop time of 0.99129 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.35170076 -3551.36841815 -3551.36841815 Force two-norm initial, final = 10.0406 0.000451112 Force max component initial, final = 9.62928 0.000264698 Final line search alpha, max atom move = 1 0.000264698 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63772 | 0.63772 | 0.63772 | 0.0 | 64.33 Neigh | 0.22775 | 0.22775 | 0.22775 | 0.0 | 22.98 Comm | 0.041501 | 0.041501 | 0.041501 | 0.0 | 4.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.08365 | | | 8.44 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: 59434 ave 59434 max 59434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59434 Ave neighs/atom = 512.362 Neighbor list builds = 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 : 371744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371744 -3551.0906 -3551.0906 1658.1528 -187.47852 336.50614 4825.4309 -3551.0906 0 371800 -3551.0951 -3551.0951 -64.096877 -45.643693 -74.88003 -71.766908 -3551.0951 0 371900 -3551.0951 -3551.0951 -24.364371 -19.040919 -25.263665 -28.78853 -3551.0951 0 372000 -3551.0951 -3551.0951 1.3260646 -3.2889923 8.6096816 -1.3424954 -3551.0951 0 372100 -3551.0951 -3551.0951 1.8541572 1.975504 1.9631813 1.6237863 -3551.0951 0 372200 -3551.0951 -3551.0951 -0.019353494 0.079639196 -0.11891023 -0.018789449 -3551.0951 0 372270 -3551.0951 -3551.0951 -0.10735622 -0.015923534 -0.16659217 -0.13955296 -3551.0951 0 Loop time of 1.19084 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 = -3551.09055896 -3551.09514766 -3551.09514766 Force two-norm initial, final = 5.31153 0.000233517 Force max component initial, final = 5.12235 0.000176856 Final line search alpha, max atom move = 1 0.000176856 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8106 | 0.8106 | 0.8106 | 0.0 | 68.07 Neigh | 0.22123 | 0.22123 | 0.22123 | 0.0 | 18.58 Comm | 0.053978 | 0.053978 | 0.053978 | 0.0 | 4.53 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.1043 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 372270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372270 -3551.0796 -3551.0796 5.3656772 -129.98459 -14.903847 160.98547 -3551.0796 0 372300 -3551.0796 -3551.0796 2.3204107 -4.9487569 7.7880192 4.1219697 -3551.0796 0 372400 -3551.0796 -3551.0796 0.089618841 -0.6028347 3.3890048 -2.5173136 -3551.0796 0 372500 -3551.0796 -3551.0796 -0.14417375 -0.14959786 1.2778272 -1.5607506 -3551.0796 0 372600 -3551.0796 -3551.0796 -0.14702383 0.17636621 -0.35799653 -0.25944118 -3551.0796 0 372700 -3551.0796 -3551.0796 -0.0089146572 -0.0086181972 -0.0078691731 -0.010256601 -3551.0796 0 372800 -3551.0796 -3551.0796 0.00013575238 0.00090304519 -0.00010716439 -0.00038862366 -3551.0796 0 372900 -3551.0796 -3551.0796 -2.0902666e-05 3.8177689e-05 -1.2932383e-05 -8.7953304e-05 -3551.0796 0 372986 -3551.0796 -3551.0796 1.7643296e-07 2.0206219e-07 -5.3968513e-08 3.812052e-07 -3551.0796 0 Loop time of 1.39634 on 1 procs for 716 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 = -3551.07960002 -3551.07961291 -3551.07961291 Force two-norm initial, final = 0.234072 4.80917e-10 Force max component initial, final = 0.170906 4.04695e-10 Final line search alpha, max atom move = 1 4.04695e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 83.86 Neigh | 0.027384 | 0.027384 | 0.027384 | 0.0 | 1.96 Comm | 0.064167 | 0.064167 | 0.064167 | 0.0 | 4.60 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.1328 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 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 : 372986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372986 -3551.3168 -3551.3168 -1199.292 429.24686 -130.00283 -3897.1199 -3551.3168 0 373000 -3551.3194 -3551.3194 -67.078212 631.04914 -638.87542 -193.40835 -3551.3194 0 373100 -3551.32 -3551.32 19.954116 -13.146455 16.730698 56.278105 -3551.32 0 373200 -3551.3201 -3551.3201 -8.210593 3.9833181 -2.2850707 -26.330026 -3551.3201 0 373300 -3551.3201 -3551.3201 -0.52746325 0.57971757 -2.1902334 0.02812613 -3551.3201 0 373400 -3551.3201 -3551.3201 0.40221865 0.60276961 -0.5396801 1.1435664 -3551.3201 0 373500 -3551.3201 -3551.3201 0.12343705 0.09761622 0.2419042 0.030790729 -3551.3201 0 373600 -3551.3201 -3551.3201 0.027009203 0.08136472 0.021333643 -0.021670755 -3551.3201 0 373700 -3551.3201 -3551.3201 0.00036899231 0.00016048751 0.0011844483 -0.00023795888 -3551.3201 0 373800 -3551.3201 -3551.3201 -2.4718715e-05 -2.1259073e-05 -3.6648526e-05 -1.6248545e-05 -3551.3201 0 373900 -3551.3201 -3551.3201 -5.0591431e-08 5.3771982e-07 -1.7311012e-07 -5.1638399e-07 -3551.3201 0 373998 -3551.3201 -3551.3201 6.339058e-08 1.4102268e-07 1.083007e-07 -5.9151648e-08 -3551.3201 0 Loop time of 1.78265 on 1 procs for 1012 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 = -3551.31678329 -3551.32005567 -3551.32005567 Force two-norm initial, final = 4.31452 2.41172e-10 Force max component initial, final = 4.13727 1.49702e-10 Final line search alpha, max atom move = 1 1.49702e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 76.54 Neigh | 0.18199 | 0.18199 | 0.18199 | 0.0 | 10.21 Comm | 0.064552 | 0.064552 | 0.064552 | 0.0 | 3.62 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.06 Other | | 0.1704 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 373998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373998 -3551.8049 -3551.8049 -2404.6975 948.18398 -172.74722 -7989.5291 -3551.8049 0 374000 -3551.8058 -3551.8058 -1236.2744 -1822.8958 -1692.6139 -193.31354 -3551.8058 0 374100 -3551.8189 -3551.8189 -128.59853 -111.29861 -268.27998 -6.2169912 -3551.8189 0 374200 -3551.8189 -3551.8189 -2.5038297 -8.0553059 -1.1864051 1.730222 -3551.8189 0 374300 -3551.8189 -3551.8189 0.043389626 0.37379386 -0.2708143 0.027189318 -3551.8189 0 374400 -3551.8189 -3551.8189 -1.0607146 -1.4116749 -0.51261428 -1.2578547 -3551.8189 0 374500 -3551.8189 -3551.8189 -0.20650875 -0.17828088 -0.18315677 -0.2580886 -3551.8189 0 374600 -3551.8189 -3551.8189 0.0055351144 -0.00013880073 0.010044674 0.00669947 -3551.8189 0 374700 -3551.8189 -3551.8189 0.0032605666 0.00046762957 0.00039857387 0.0089154964 -3551.8189 0 374800 -3551.8189 -3551.8189 -7.0508184e-06 2.8609696e-05 -3.086138e-05 -1.8900771e-05 -3551.8189 0 374900 -3551.8189 -3551.8189 7.1187988e-07 6.124489e-06 7.2535583e-06 -1.1242408e-05 -3551.8189 0 374973 -3551.8189 -3551.8189 1.6120943e-07 2.4333781e-07 4.7014986e-07 -2.2985937e-07 -3551.8189 0 Loop time of 2.51017 on 1 procs for 975 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 = -3551.80494142 -3551.8189202 -3551.8189202 Force two-norm initial, final = 8.84941 6.16042e-10 Force max component initial, final = 8.48131 4.99029e-10 Final line search alpha, max atom move = 1 4.99029e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.859 | 1.859 | 1.859 | 0.0 | 74.06 Neigh | 0.2847 | 0.2847 | 0.2847 | 0.0 | 11.34 Comm | 0.084165 | 0.084165 | 0.084165 | 0.0 | 3.35 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.2809 | | | 11.19 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: 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 = 170 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 : 374973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374973 -3552.5498 -3552.5498 -3809.7953 1030.9021 -401.24262 -12059.045 -3552.5498 0 375000 -3552.5795 -3552.5795 -5.236784 -44.20407 299.01988 -270.52616 -3552.5795 0 375100 -3552.5819 -3552.5819 108.61175 9.4762431 229.5815 86.77752 -3552.5819 0 375200 -3552.5821 -3552.5821 -2.4604381 -7.9943074 1.3538985 -0.74090539 -3552.5821 0 375300 -3552.5821 -3552.5821 -0.10561553 0.14451288 0.061332382 -0.52269184 -3552.5821 0 375371 -3552.5821 -3552.5821 0.0011245425 0.021613841 -0.0089619131 -0.0092783006 -3552.5821 0 Loop time of 0.887586 on 1 procs for 398 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 = -3552.54978288 -3552.58214741 -3552.58214741 Force two-norm initial, final = 13.3176 4.93498e-05 Force max component initial, final = 12.7996 2.29361e-05 Final line search alpha, max atom move = 1 2.29361e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55187 | 0.55187 | 0.55187 | 0.0 | 62.18 Neigh | 0.2175 | 0.2175 | 0.2175 | 0.0 | 24.50 Comm | 0.035508 | 0.035508 | 0.035508 | 0.0 | 4.00 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Other | | 0.08215 | | | 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: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 180 Dangerous builds = 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 : 375371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375371 -3553.5604 -3553.5604 -5066.9779 1358.8818 -578.26985 -15981.546 -3553.5604 0 375400 -3553.6123 -3553.6123 -1985.7764 62.243736 -1465.3394 -4554.2337 -3553.6123 0 375500 -3553.6184 -3553.6184 -53.61528 -29.823152 -113.35818 -17.664508 -3553.6184 0 375600 -3553.6184 -3553.6184 30.175864 11.588423 46.785323 32.153846 -3553.6184 0 375700 -3553.6184 -3553.6184 5.3322533 2.0587495 -1.1124664 15.050477 -3553.6184 0 375800 -3553.6184 -3553.6184 0.064805767 0.06773312 0.080864745 0.045819435 -3553.6184 0 375900 -3553.6184 -3553.6184 -0.0034156348 -0.020696779 0.009076261 0.0013736138 -3553.6184 0 376000 -3553.6184 -3553.6184 -1.3780272e-06 -2.1370538e-06 1.1754693e-06 -3.1724971e-06 -3553.6184 0 376014 -3553.6184 -3553.6184 -1.1069167e-05 7.3524959e-07 -2.0571157e-05 -1.3371593e-05 -3553.6184 0 Loop time of 1.43804 on 1 procs for 643 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 = -3553.56037511 -3553.61842966 -3553.61842966 Force two-norm initial, final = 17.6533 3.03833e-08 Force max component initial, final = 16.9595 2.18246e-08 Final line search alpha, max atom move = 1 2.18246e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95244 | 0.95244 | 0.95244 | 0.0 | 66.23 Neigh | 0.28886 | 0.28886 | 0.28886 | 0.0 | 20.09 Comm | 0.062469 | 0.062469 | 0.062469 | 0.0 | 4.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.1334 | | | 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: 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 = 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 : 376014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376014 -3554.8454 -3554.8454 -6280.1068 1567.9996 -631.02497 -19777.295 -3554.8454 0 376100 -3554.9353 -3554.9353 99.694158 170.8476 67.443046 60.791824 -3554.9353 0 376200 -3554.9362 -3554.9362 318.02696 463.499 173.61205 316.96984 -3554.9362 0 376300 -3554.9363 -3554.9363 -5.9670808 -3.3514743 -18.319421 3.7696532 -3554.9363 0 376400 -3554.9363 -3554.9363 -4.9614306 23.441593 -40.186459 1.8605742 -3554.9363 0 376500 -3554.9363 -3554.9363 0.12142243 0.17792027 -0.68486038 0.87120741 -3554.9363 0 376600 -3554.9363 -3554.9363 -0.50673474 -0.32581646 -0.21315456 -0.98123321 -3554.9363 0 376700 -3554.9363 -3554.9363 -0.087788928 0.016004808 -0.11173169 -0.16763991 -3554.9363 0 376800 -3554.9363 -3554.9363 -0.11596505 -0.30177007 -0.12523915 0.07911407 -3554.9363 0 376900 -3554.9363 -3554.9363 -0.017358661 -0.018058357 0.012263825 -0.046281452 -3554.9363 0 377000 -3554.9363 -3554.9363 -0.031457143 -0.049943597 -0.02672092 -0.017706911 -3554.9363 0 377100 -3554.9363 -3554.9363 0.0014554617 0.016421342 -0.066304287 0.054249329 -3554.9363 0 377200 -3554.9363 -3554.9363 -8.6823272e-06 0.00014060411 1.7994259e-05 -0.00018464535 -3554.9363 0 377300 -3554.9363 -3554.9363 -7.6056139e-08 6.9170739e-08 3.0115484e-07 -5.9849399e-07 -3554.9363 0 377400 -3554.9363 -3554.9363 -9.2172378e-08 1.1973596e-07 8.0853811e-08 -4.771069e-07 -3554.9363 0 377430 -3554.9363 -3554.9363 1.6928831e-08 2.7955466e-08 8.4318198e-08 -6.1487172e-08 -3554.9363 0 Loop time of 2.88276 on 1 procs for 1416 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 = -3554.84544716 -3554.93630657 -3554.93630657 Force two-norm initial, final = 21.8381 1.22349e-10 Force max component initial, final = 20.9817 8.94257e-11 Final line search alpha, max atom move = 1 8.94257e-11 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1581 | 2.1581 | 2.1581 | 0.0 | 74.86 Neigh | 0.33101 | 0.33101 | 0.33101 | 0.0 | 11.48 Comm | 0.11157 | 0.11157 | 0.11157 | 0.0 | 3.87 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.06 Other | | 0.2801 | | | 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: 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 = 250 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 : 377430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377430 -3556.4124 -3556.4124 -7543.2152 1610.4222 -813.19745 -23426.87 -3556.4124 0 377500 -3556.5392 -3556.5392 -581.64744 -462.97804 -816.42896 -465.53533 -3556.5392 0 377600 -3556.5426 -3556.5426 -4.0565549 -3.9332959 -2.9196169 -5.316752 -3556.5426 0 377700 -3556.5426 -3556.5426 18.225311 8.1958552 18.276598 28.20348 -3556.5426 0 377800 -3556.5426 -3556.5426 -0.24300302 -2.4559778 7.3134705 -5.5865017 -3556.5426 0 377900 -3556.5426 -3556.5426 0.92335893 0.96246892 1.642246 0.16536184 -3556.5426 0 378000 -3556.5426 -3556.5426 -1.2204072 -0.38498211 -2.4014037 -0.87483571 -3556.5426 0 378099 -3556.5426 -3556.5426 -0.65426178 -0.74208991 -0.022382184 -1.1983133 -3556.5426 0 Loop time of 1.83228 on 1 procs for 669 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 = -3556.41240714 -3556.54259338 -3556.54259338 Force two-norm initial, final = 25.8563 0.00152342 Force max component initial, final = 24.8451 0.00127086 Final line search alpha, max atom move = 1 0.00127086 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 72.30 Neigh | 0.25669 | 0.25669 | 0.25669 | 0.0 | 14.01 Comm | 0.091126 | 0.091126 | 0.091126 | 0.0 | 4.97 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.04 Other | | 0.1588 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 190 Dangerous builds = 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 : 378099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378099 -3558.2635 -3558.2635 -8714.1274 1533.7371 -943.97121 -26732.148 -3558.2635 0 378100 -3558.2713 -3558.2713 4128.2103 6384.3625 5395.3492 604.9192 -3558.2713 0 378200 -3558.4353 -3558.4353 -1800.5756 -1526.1222 -2054.9815 -1820.623 -3558.4353 0 378300 -3558.4368 -3558.4368 -46.113866 -274.22699 6.1365582 129.74884 -3558.4368 0 378400 -3558.4369 -3558.4369 27.903745 12.047364 42.457526 29.206345 -3558.4369 0 378500 -3558.4369 -3558.4369 -2.4258901 -5.3652882 2.1277797 -4.0401618 -3558.4369 0 378600 -3558.4369 -3558.4369 -0.32284389 -2.4524683 6.674658 -5.1907214 -3558.4369 0 378700 -3558.4369 -3558.4369 -0.19187282 -1.7671737 1.5126249 -0.32106971 -3558.4369 0 378800 -3558.4369 -3558.4369 -0.40621794 -0.66022549 0.38399209 -0.94242042 -3558.4369 0 378900 -3558.4369 -3558.4369 -0.00058539909 -0.0011226836 0.069137701 -0.069771214 -3558.4369 0 379000 -3558.4369 -3558.4369 0.016218288 0.028482554 0.0075267576 0.012645553 -3558.4369 0 379100 -3558.4369 -3558.4369 -0.0033398643 -0.0020185306 -0.0087008634 0.00069980119 -3558.4369 0 379200 -3558.4369 -3558.4369 0.00019255074 0.00012461792 0.00011902578 0.00033400852 -3558.4369 0 379241 -3558.4369 -3558.4369 3.4690154e-06 1.9716863e-06 2.7063813e-06 5.7289787e-06 -3558.4369 0 Loop time of 2.60416 on 1 procs for 1142 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 = -3558.26346173 -3558.43685855 -3558.43685855 Force two-norm initial, final = 29.495 7.81456e-09 Force max component initial, final = 28.3389 6.07341e-09 Final line search alpha, max atom move = 1 6.07341e-09 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7978 | 1.7978 | 1.7978 | 0.0 | 69.03 Neigh | 0.49246 | 0.49246 | 0.49246 | 0.0 | 18.91 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 4.50 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.04 Other | | 0.1953 | | | 7.50 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: 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 = 324 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379241 -3560.3798 -3560.3798 -9844.9173 1281.8021 -837.71743 -29978.837 -3560.3798 0 379300 -3560.5878 -3560.5878 -1185.2823 -1500.2437 417.15697 -2472.7601 -3560.5878 0 379400 -3560.5969 -3560.5969 101.85994 143.91663 366.57527 -204.91208 -3560.5969 0 379500 -3560.5971 -3560.5971 19.921256 -19.858652 63.253995 16.368424 -3560.5971 0 379600 -3560.5972 -3560.5972 -17.275276 -12.226511 -11.723669 -27.875649 -3560.5972 0 379700 -3560.5972 -3560.5972 -0.10195434 -4.436313 4.8296409 -0.69919095 -3560.5972 0 379800 -3560.5972 -3560.5972 0.2867414 0.53334294 -0.089137697 0.41601897 -3560.5972 0 379900 -3560.5972 -3560.5972 0.073880683 0.033651798 0.14140626 0.046583988 -3560.5972 0 380000 -3560.5972 -3560.5972 0.01092707 0.014918187 0.010602559 0.0072604645 -3560.5972 0 380100 -3560.5972 -3560.5972 3.4556992e-06 9.7758722e-07 -3.3753995e-06 1.276491e-05 -3560.5972 0 380166 -3560.5972 -3560.5972 5.4201609e-07 -3.1531303e-07 -1.706459e-06 3.6478203e-06 -3560.5972 0 Loop time of 1.95889 on 1 procs for 925 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 = -3560.37977352 -3560.59717667 -3560.59717667 Force two-norm initial, final = 33.0218 4.29582e-09 Force max component initial, final = 31.766 3.86541e-09 Final line search alpha, max atom move = 1 3.86541e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 67.83 Neigh | 0.40109 | 0.40109 | 0.40109 | 0.0 | 20.48 Comm | 0.070361 | 0.070361 | 0.070361 | 0.0 | 3.59 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.1575 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 305 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380166 -3562.7107 -3562.7107 -10342.736 871.35224 -683.51832 -31216.043 -3562.7107 0 380200 -3562.9392 -3562.9392 156.65583 868.6185 835.02398 -1233.675 -3562.9392 0 380300 -3562.9573 -3562.9573 -151.9411 7.2611516 -626.41569 163.33125 -3562.9573 0 380400 -3562.9578 -3562.9578 0.068494823 -0.10351683 -6.1109406 6.4199419 -3562.9578 0 380500 -3562.9579 -3562.9579 -16.960529 -8.3877841 -13.892173 -28.601629 -3562.9579 0 380600 -3562.9579 -3562.9579 -32.304471 -57.832143 -47.494939 8.4136709 -3562.9579 0 380700 -3562.9579 -3562.9579 -1.984714 -2.088792 -1.7030179 -2.1623322 -3562.9579 0 380800 -3562.9579 -3562.9579 -0.095051004 0.05059857 0.09624584 -0.43199742 -3562.9579 0 380900 -3562.9579 -3562.9579 0.37182386 0.2808808 0.078123322 0.75646746 -3562.9579 0 381000 -3562.9579 -3562.9579 0.0065655931 0.005269034 0.0069322128 0.0074955327 -3562.9579 0 381100 -3562.9579 -3562.9579 0.0016101946 0.00093875628 0.0036278343 0.00026399322 -3562.9579 0 381200 -3562.9579 -3562.9579 3.9601074e-05 5.3169003e-05 6.0197479e-05 5.436741e-06 -3562.9579 0 381219 -3562.9579 -3562.9579 -3.0971085e-05 -7.9215978e-05 -9.0956094e-05 7.7258818e-05 -3562.9579 0 Loop time of 2.93134 on 1 procs for 1053 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 = -3562.71066386 -3562.9579311 -3562.9579311 Force two-norm initial, final = 34.4241 1.7858e-07 Force max component initial, final = 33.06 9.62841e-08 Final line search alpha, max atom move = 1 9.62841e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0094 | 2.0094 | 2.0094 | 0.0 | 68.55 Neigh | 0.56522 | 0.56522 | 0.56522 | 0.0 | 19.28 Comm | 0.097922 | 0.097922 | 0.097922 | 0.0 | 3.34 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.04 Other | | 0.2574 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 338 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381219 -3565.1382 -3565.1382 -10488.173 223.26823 -354.52445 -31333.262 -3565.1382 0 381300 -3565.3911 -3565.3911 299.25622 1275.3613 -848.46674 470.87411 -3565.3911 0 381400 -3565.3926 -3565.3926 3.6550753 51.375028 -9.9845105 -30.425292 -3565.3926 0 381500 -3565.3927 -3565.3927 -126.65786 -83.968507 -143.65825 -152.34683 -3565.3927 0 381600 -3565.3927 -3565.3927 3.2717301 3.1506613 4.0633121 2.6012169 -3565.3927 0 381700 -3565.3927 -3565.3927 1.3225796 1.0135364 2.2394521 0.71475041 -3565.3927 0 381800 -3565.3927 -3565.3927 0.39212426 0.26368333 0.07235537 0.84033408 -3565.3927 0 381900 -3565.3927 -3565.3927 0.19926535 0.013028059 0.45288759 0.13188039 -3565.3927 0 382000 -3565.3927 -3565.3927 -0.005047085 0.0022384589 -0.030981914 0.0136022 -3565.3927 0 382100 -3565.3927 -3565.3927 -0.00061805709 -0.00068990019 -0.00049234732 -0.00067192377 -3565.3927 0 382157 -3565.3927 -3565.3927 2.197688e-06 3.0455802e-06 1.4648507e-06 2.082633e-06 -3565.3927 0 Loop time of 1.96615 on 1 procs for 938 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 = -3565.13822967 -3565.3926931 -3565.3926931 Force two-norm initial, final = 34.5597 7.65985e-09 Force max component initial, final = 33.1667 3.22172e-09 Final line search alpha, max atom move = 1 3.22172e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3964 | 1.3964 | 1.3964 | 0.0 | 71.02 Neigh | 0.32218 | 0.32218 | 0.32218 | 0.0 | 16.39 Comm | 0.072579 | 0.072579 | 0.072579 | 0.0 | 3.69 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.1738 | | | 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: 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 = 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 : 382157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382157 -3567.4692 -3567.4692 -9899.6863 -776.4979 140.11442 -29062.675 -3567.4692 0 382200 -3567.6779 -3567.6779 -1452.0651 -1134.8582 -5676.3337 2454.9967 -3567.6779 0 382300 -3567.6895 -3567.6895 -68.309557 -26.853926 -48.363151 -129.7116 -3567.6895 0 382400 -3567.6899 -3567.6899 -17.863736 -31.16047 -20.410994 -2.0197423 -3567.6899 0 382500 -3567.6899 -3567.6899 -10.208089 -8.0487031 -14.612149 -7.9634159 -3567.6899 0 382600 -3567.6899 -3567.6899 0.02936288 -0.095107381 0.41103787 -0.22784185 -3567.6899 0 382700 -3567.6899 -3567.6899 0.0078364513 0.098462952 0.32927192 -0.40422552 -3567.6899 0 382800 -3567.6899 -3567.6899 0.0013014162 -9.9178475e-05 0.0012074706 0.0027959565 -3567.6899 0 382900 -3567.6899 -3567.6899 1.0043777e-05 -0.00021095476 -0.00028181347 0.00052289956 -3567.6899 0 383000 -3567.6899 -3567.6899 2.1447051e-08 1.5307767e-08 2.2857928e-08 2.6175457e-08 -3567.6899 0 383038 -3567.6899 -3567.6899 -2.8241456e-08 -4.3355328e-08 1.0911208e-08 -5.2280247e-08 -3567.6899 0 Loop time of 1.66722 on 1 procs for 881 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 = -3567.46920084 -3567.68991718 -3567.68991718 Force two-norm initial, final = 32.0829 1.00537e-10 Force max component initial, final = 30.7472 5.53153e-11 Final line search alpha, max atom move = 1 5.53153e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 71.18 Neigh | 0.25453 | 0.25453 | 0.25453 | 0.0 | 15.27 Comm | 0.074687 | 0.074687 | 0.074687 | 0.0 | 4.48 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 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: 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 : 383038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383038 -3569.4059 -3569.4059 -8054.6126 -2032.5375 1196.6849 -23327.985 -3569.4059 0 383100 -3569.5432 -3569.5432 156.08145 207.83485 -80.073164 340.48266 -3569.5432 0 383200 -3569.5481 -3569.5481 34.771336 18.258715 30.488761 55.566533 -3569.5481 0 383300 -3569.5481 -3569.5481 5.2569261 17.432056 -0.54608049 -1.1151974 -3569.5481 0 383400 -3569.5482 -3569.5482 5.3929819 4.6977428 2.9580735 8.5231293 -3569.5482 0 383500 -3569.5482 -3569.5482 0.36712822 -0.44987733 -1.9682985 3.5195604 -3569.5482 0 383600 -3569.5482 -3569.5482 -1.1763041 -0.57183329 1.7726221 -4.7297012 -3569.5482 0 383700 -3569.5482 -3569.5482 1.0288641 0.033745189 1.9983631 1.0544842 -3569.5482 0 383800 -3569.5482 -3569.5482 -0.095746976 -0.074316035 -0.073793824 -0.13913107 -3569.5482 0 383900 -3569.5482 -3569.5482 0.0076700376 0.010217868 0.011473747 0.0013184976 -3569.5482 0 384000 -3569.5482 -3569.5482 0.0009380298 0.0012223648 0.00044242118 0.0011493034 -3569.5482 0 384100 -3569.5482 -3569.5482 -8.0300316e-06 -1.0103255e-05 -6.1424732e-06 -7.8443668e-06 -3569.5482 0 384170 -3569.5482 -3569.5482 8.95361e-07 2.4253942e-06 2.7841014e-08 2.3284783e-07 -3569.5482 0 Loop time of 2.22861 on 1 procs for 1132 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 = -3569.40591346 -3569.54816693 -3569.54816693 Force two-norm initial, final = 25.8874 2.89879e-09 Force max component initial, final = 24.6686 2.56367e-09 Final line search alpha, max atom move = 1 2.56367e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 71.28 Neigh | 0.34275 | 0.34275 | 0.34275 | 0.0 | 15.38 Comm | 0.083852 | 0.083852 | 0.083852 | 0.0 | 3.76 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.06 Other | | 0.2117 | | | 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: 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 = 258 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384170 -3570.6029 -3570.6029 -4918.3374 -3256.3149 2404.7405 -13903.438 -3570.6029 0 384200 -3570.6481 -3570.6481 -167.42974 82.566664 -298.62454 -286.23135 -3570.6481 0 384300 -3570.6525 -3570.6525 -105.31883 33.756099 -257.60796 -92.104625 -3570.6525 0 384400 -3570.6526 -3570.6526 11.852528 -1.4254013 35.815462 1.1675247 -3570.6526 0 384500 -3570.6526 -3570.6526 -0.022189633 -3.3465749 1.3792899 1.9007161 -3570.6526 0 384600 -3570.6526 -3570.6526 0.46877062 0.5172381 0.41365763 0.47541613 -3570.6526 0 384700 -3570.6526 -3570.6526 1.6551029 0.19347011 1.0486965 3.723142 -3570.6526 0 384800 -3570.6526 -3570.6526 -0.065233009 -0.12486879 -0.082539963 0.011709728 -3570.6526 0 384900 -3570.6526 -3570.6526 0.0015221507 0.0044753275 -0.0014965006 0.0015876254 -3570.6526 0 385000 -3570.6526 -3570.6526 -3.6521327e-06 -1.9614406e-06 6.8895921e-06 -1.588455e-05 -3570.6526 0 385100 -3570.6526 -3570.6526 1.0173198e-07 1.5631834e-07 3.2163941e-08 1.1671365e-07 -3570.6526 0 385110 -3570.6526 -3570.6526 1.4042135e-07 1.2127434e-08 6.924713e-07 -2.8333469e-07 -3570.6526 0 Loop time of 1.9115 on 1 procs for 940 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 = -3570.6028732 -3570.65260645 -3570.65260645 Force two-norm initial, final = 15.9571 8.37959e-10 Force max component initial, final = 14.6971 7.31802e-10 Final line search alpha, max atom move = 1 7.31802e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 70.10 Neigh | 0.30548 | 0.30548 | 0.30548 | 0.0 | 15.98 Comm | 0.071898 | 0.071898 | 0.071898 | 0.0 | 3.76 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.1929 | | | 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: 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 = 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 : 385110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385110 -3570.8229 -3570.8229 -1021.7167 -4517.1831 3664.5954 -2212.5624 -3570.8229 0 385200 -3570.8244 -3570.8244 -80.705735 1.5137725 -140.26775 -103.36323 -3570.8244 0 385300 -3570.8244 -3570.8244 -0.91447567 -1.9034203 -0.30494579 -0.53506097 -3570.8244 0 385400 -3570.8244 -3570.8244 2.3198827 5.0327103 -0.077969482 2.0049073 -3570.8244 0 385440 -3570.8244 -3570.8244 -0.071666902 -0.54682804 0.012768263 0.31905907 -3570.8244 0 Loop time of 0.692546 on 1 procs for 330 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 = -3570.82287095 -3570.82444651 -3570.82444651 Force two-norm initial, final = 6.61233 0.000821738 Force max component initial, final = 4.77406 0.000577967 Final line search alpha, max atom move = 1 0.000577967 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47224 | 0.47224 | 0.47224 | 0.0 | 68.19 Neigh | 0.1288 | 0.1288 | 0.1288 | 0.0 | 18.60 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 4.02 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.05 Other | | 0.06325 | | | 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: 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 = 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 : 385440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385440 -3570.1079 -3570.1079 3232.3951 -4837.3354 4812.2323 9722.2885 -3570.1079 0 385500 -3570.1296 -3570.1296 21.186645 -17.374393 -440.73901 521.67334 -3570.1296 0 385600 -3570.1306 -3570.1306 96.562094 11.744992 197.11101 80.830284 -3570.1306 0 385700 -3570.1306 -3570.1306 10.293284 -9.365 -3.681291 43.926144 -3570.1306 0 385800 -3570.1306 -3570.1306 1.1524751 -0.20047542 2.3554357 1.302465 -3570.1306 0 385900 -3570.1306 -3570.1306 3.8320861 5.0670901 6.8120941 -0.38292585 -3570.1306 0 386000 -3570.1306 -3570.1306 0.29058733 0.33976667 -0.39308604 0.92508136 -3570.1306 0 386100 -3570.1306 -3570.1306 0.27247525 0.62758257 -0.36137277 0.55121596 -3570.1306 0 386200 -3570.1306 -3570.1306 0.064162962 0.14767469 0.11145187 -0.066637674 -3570.1306 0 386241 -3570.1306 -3570.1306 -0.034225725 -0.024960622 -0.025274091 -0.052442461 -3570.1306 0 Loop time of 1.73133 on 1 procs for 801 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 = -3570.10785694 -3570.13060507 -3570.13060507 Force two-norm initial, final = 12.9404 7.20236e-05 Force max component initial, final = 10.2748 5.542e-05 Final line search alpha, max atom move = 1 5.542e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 72.73 Neigh | 0.25529 | 0.25529 | 0.25529 | 0.0 | 14.75 Comm | 0.061946 | 0.061946 | 0.061946 | 0.0 | 3.58 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1538 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 386241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386241 -3568.7557 -3568.7557 6218.0783 -5174.9835 5409.7206 18419.498 -3568.7557 0 386300 -3568.8299 -3568.8299 185.06269 365.0746 -458.71816 648.83162 -3568.8299 0 386400 -3568.8327 -3568.8327 -115.90578 -108.83614 -29.542302 -209.33891 -3568.8327 0 386500 -3568.8328 -3568.8328 8.0490419 2.4989089 18.528187 3.1200303 -3568.8328 0 386600 -3568.8328 -3568.8328 -6.7943408 -37.901293 -0.60114123 18.119412 -3568.8328 0 386700 -3568.8328 -3568.8328 0.86235766 0.88250277 0.58483506 1.1197352 -3568.8328 0 386793 -3568.8328 -3568.8328 0.19309903 0.35940449 0.016661033 0.20323156 -3568.8328 0 Loop time of 1.47926 on 1 procs for 552 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 = -3568.75574273 -3568.83284646 -3568.83284646 Force two-norm initial, final = 21.8487 0.000481716 Force max component initial, final = 19.4686 0.000380041 Final line search alpha, max atom move = 1 0.000380041 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88287 | 0.88287 | 0.88287 | 0.0 | 59.68 Neigh | 0.40114 | 0.40114 | 0.40114 | 0.0 | 27.12 Comm | 0.063716 | 0.063716 | 0.063716 | 0.0 | 4.31 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.1307 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 289 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 : 386793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386793 -3567.4682 -3567.4682 6464.9842 1370.8796 -354.79654 18378.87 -3567.4682 0 386800 -3567.5175 -3567.5175 1246.4647 1434.1194 1096.7679 1208.5069 -3567.5175 0 386900 -3567.5423 -3567.5423 22.612331 -19.382425 -26.568978 113.7884 -3567.5423 0 387000 -3567.5426 -3567.5426 -6.9252317 -6.276142 7.2431 -21.742653 -3567.5426 0 387100 -3567.5426 -3567.5426 -5.5070252 -8.0474253 -8.5412774 0.067627161 -3567.5426 0 387200 -3567.5426 -3567.5426 -6.284575 -13.243408 -2.5139684 -3.096349 -3567.5426 0 387300 -3567.5426 -3567.5426 -3.318972 -5.9514873 -3.6986528 -0.30677601 -3567.5426 0 387400 -3567.5426 -3567.5426 -0.22678547 -0.087762132 -0.68424887 0.091654586 -3567.5426 0 387500 -3567.5426 -3567.5426 -0.50945807 -0.0067791988 -0.8771271 -0.6444679 -3567.5426 0 387600 -3567.5426 -3567.5426 0.0066790182 0.011692061 -0.00031230517 0.0086572984 -3567.5426 0 387700 -3567.5426 -3567.5426 1.7425994e-06 9.8919959e-05 -0.00019439482 0.00010070265 -3567.5426 0 387800 -3567.5426 -3567.5426 4.7485087e-06 1.9806838e-05 1.0821091e-05 -1.6382403e-05 -3567.5426 0 387900 -3567.5426 -3567.5426 9.3893694e-08 5.9143095e-07 -3.757245e-07 6.5974631e-08 -3567.5426 0 387931 -3567.5426 -3567.5426 -1.7572382e-06 -3.4389851e-06 3.6596798e-08 -1.8693262e-06 -3567.5426 0 Loop time of 2.40716 on 1 procs for 1138 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 = -3567.46824678 -3567.54260687 -3567.54260687 Force two-norm initial, final = 20.3578 4.14595e-09 Force max component initial, final = 19.4305 3.6367e-09 Final line search alpha, max atom move = 1 3.6367e-09 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 70.92 Neigh | 0.39659 | 0.39659 | 0.39659 | 0.0 | 16.48 Comm | 0.076429 | 0.076429 | 0.076429 | 0.0 | 3.18 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.05 Other | | 0.2256 | | | 9.37 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 222 Dangerous builds = 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 : 387931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387931 -3565.6937 -3565.6937 8664.0911 -4214.266 4672.555 25533.984 -3565.6937 0 388000 -3565.8283 -3565.8283 1319.4385 3632.3685 -521.75997 847.7069 -3565.8283 0 388100 -3565.8315 -3565.8315 -127.29097 -242.78317 -131.382 -7.7077471 -3565.8315 0 388200 -3565.8315 -3565.8315 -5.28962 27.220099 -43.826034 0.73707483 -3565.8315 0 388300 -3565.8315 -3565.8315 -12.316807 16.919671 -2.1299698 -51.740123 -3565.8315 0 388400 -3565.8315 -3565.8315 -3.1527893 -6.0780884 -6.4073911 3.0271117 -3565.8315 0 388500 -3565.8315 -3565.8315 -1.3604604 -1.4606803 -0.3542202 -2.2664807 -3565.8315 0 388592 -3565.8315 -3565.8315 0.0027415094 -0.10039213 -0.09853494 0.2071516 -3565.8315 0 Loop time of 1.50908 on 1 procs for 661 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 = -3565.69368944 -3565.83154 -3565.83154 Force two-norm initial, final = 28.9686 0.000288569 Force max component initial, final = 27.0019 0.000219047 Final line search alpha, max atom move = 1 0.000219047 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97321 | 0.97321 | 0.97321 | 0.0 | 64.49 Neigh | 0.32259 | 0.32259 | 0.32259 | 0.0 | 21.38 Comm | 0.064895 | 0.064895 | 0.064895 | 0.0 | 4.30 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.1475 | | | 9.78 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 284 Dangerous builds = 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 : 388592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388592 -3564.0028 -3564.0028 8720.8567 -3816.5102 4231.8561 25747.224 -3564.0028 0 388600 -3564.0962 -3564.0962 -4227.3038 -1641.7222 -8681.4887 -2358.7006 -3564.0962 0 388700 -3564.1388 -3564.1388 -163.33055 -388.65254 -492.57662 391.2375 -3564.1388 0 388800 -3564.1403 -3564.1403 -10.613444 -8.6475509 -7.1473449 -16.045437 -3564.1403 0 388900 -3564.1403 -3564.1403 -7.3043074 -17.830958 4.0077814 -8.0897454 -3564.1403 0 389000 -3564.1403 -3564.1403 -0.9680187 -0.49408974 -2.7375618 0.32759546 -3564.1403 0 389100 -3564.1403 -3564.1403 0.0493294 3.6855085 -0.71895015 -2.8185701 -3564.1403 0 389200 -3564.1403 -3564.1403 0.16381582 -0.8946685 0.0077447076 1.3783713 -3564.1403 0 389300 -3564.1403 -3564.1403 -0.045281778 -0.059739744 -0.058804883 -0.017300707 -3564.1403 0 389400 -3564.1403 -3564.1403 -0.0010105255 0.011198867 0.0010894222 -0.015319865 -3564.1403 0 389500 -3564.1403 -3564.1403 -0.00017169433 -0.0002299987 -0.00044427556 0.00015919127 -3564.1403 0 389565 -3564.1403 -3564.1403 1.82428e-05 -3.8536381e-06 4.7383932e-05 1.1198106e-05 -3564.1403 0 Loop time of 2.16468 on 1 procs for 973 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 = -3564.00277033 -3564.14031827 -3564.14031827 Force two-norm initial, final = 29.0386 5.18007e-08 Force max component initial, final = 27.2368 5.01403e-08 Final line search alpha, max atom move = 1 5.01403e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5872 | 1.5872 | 1.5872 | 0.0 | 73.32 Neigh | 0.29928 | 0.29928 | 0.29928 | 0.0 | 13.83 Comm | 0.074278 | 0.074278 | 0.074278 | 0.0 | 3.43 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.05 Other | | 0.2025 | | | 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: 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 = 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 : 389565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389565 -3562.4943 -3562.4943 7867.5127 -3479.3442 3621.4507 23460.432 -3562.4943 0 389600 -3562.6005 -3562.6005 42.477321 380.98519 -201.0815 -52.471734 -3562.6005 0 389700 -3562.6073 -3562.6073 26.913566 8.1712698 53.411796 19.157632 -3562.6073 0 389800 -3562.6079 -3562.6079 10.78405 15.517846 4.3607062 12.473599 -3562.6079 0 389900 -3562.6079 -3562.6079 8.4474857 34.016696 25.690241 -34.36448 -3562.6079 0 390000 -3562.6079 -3562.6079 -0.82378292 -0.58115759 -2.0378497 0.14765847 -3562.6079 0 390100 -3562.6079 -3562.6079 -0.04130195 -0.76343462 0.014751593 0.62477718 -3562.6079 0 390200 -3562.6079 -3562.6079 0.016815852 -0.00093540441 0.070286106 -0.018903146 -3562.6079 0 390300 -3562.6079 -3562.6079 0.00046906837 0.0010745573 2.4380698e-05 0.00030826708 -3562.6079 0 390400 -3562.6079 -3562.6079 4.0904772e-07 -1.4614758e-06 5.2915734e-07 2.1594616e-06 -3562.6079 0 390500 -3562.6079 -3562.6079 7.0844689e-09 7.1266995e-08 -5.4695393e-08 4.6818044e-09 -3562.6079 0 390570 -3562.6079 -3562.6079 2.7093501e-08 4.2775605e-08 2.1847406e-08 1.6657492e-08 -3562.6079 0 Loop time of 2.14264 on 1 procs for 1005 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 = -3562.49427311 -3562.60790542 -3562.60790542 Force two-norm initial, final = 26.4201 1.29756e-10 Force max component initial, final = 24.8267 4.52856e-11 Final line search alpha, max atom move = 1 4.52856e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5246 | 1.5246 | 1.5246 | 0.0 | 71.15 Neigh | 0.32969 | 0.32969 | 0.32969 | 0.0 | 15.39 Comm | 0.073814 | 0.073814 | 0.073814 | 0.0 | 3.44 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.05 Other | | 0.2132 | | | 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: 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 = 231 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390570 -3561.2245 -3561.2245 6787.0697 -2695.0905 2998.6268 20057.673 -3561.2245 0 390600 -3561.3013 -3561.3013 -3085.3419 -2403.2647 -2276.5133 -4576.2476 -3561.3013 0 390700 -3561.3073 -3561.3073 -147.66721 -380.19448 -43.471279 -19.335881 -3561.3073 0 390800 -3561.3075 -3561.3075 -33.353368 -43.397114 -70.014905 13.351917 -3561.3075 0 390900 -3561.3075 -3561.3075 -2.7584144 -2.2538213 -10.074177 4.0527553 -3561.3075 0 391000 -3561.3075 -3561.3075 7.8331805 5.2833285 3.040336 15.175877 -3561.3075 0 391100 -3561.3075 -3561.3075 0.060928091 -0.23349131 -0.0033214708 0.41959705 -3561.3075 0 391200 -3561.3075 -3561.3075 0.47748515 0.54721108 0.23537277 0.64987159 -3561.3075 0 391300 -3561.3075 -3561.3075 0.0060903374 0.011011202 -0.028412109 0.035671919 -3561.3075 0 391400 -3561.3075 -3561.3075 -0.0013334689 0.0073934183 -0.013215655 0.0018218298 -3561.3075 0 391500 -3561.3075 -3561.3075 -1.8463146e-05 -2.01195e-05 -3.683239e-05 1.5624515e-06 -3561.3075 0 391600 -3561.3075 -3561.3075 1.4776536e-06 1.1520464e-06 2.5805115e-06 7.0040281e-07 -3561.3075 0 391700 -3561.3075 -3561.3075 -7.6072907e-08 -1.8638227e-07 -3.4250278e-08 -7.5861738e-09 -3561.3075 0 391712 -3561.3075 -3561.3075 -2.4864069e-07 -3.4881905e-07 -8.4997993e-08 -3.1210504e-07 -3561.3075 0 Loop time of 2.45071 on 1 procs for 1142 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 = -3561.22449737 -3561.30748279 -3561.30748279 Force two-norm initial, final = 22.5232 5.27798e-10 Force max component initial, final = 21.2328 3.69385e-10 Final line search alpha, max atom move = 1 3.69385e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7897 | 1.7897 | 1.7897 | 0.0 | 73.03 Neigh | 0.34558 | 0.34558 | 0.34558 | 0.0 | 14.10 Comm | 0.086023 | 0.086023 | 0.086023 | 0.0 | 3.51 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.05 Other | | 0.2278 | | | 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: 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 = 275 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 : 391712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391712 -3560.2239 -3560.2239 5302.2878 -2262.8005 2279.1264 15890.537 -3560.2239 0 391800 -3560.2757 -3560.2757 -175.64232 -243.57123 244.89058 -528.24632 -3560.2757 0 391900 -3560.2764 -3560.2764 16.210902 29.276419 34.316939 -14.960654 -3560.2764 0 392000 -3560.2765 -3560.2765 -48.855069 -27.882817 -36.244634 -82.437758 -3560.2765 0 392100 -3560.2765 -3560.2765 5.6931854 7.2598015 4.748616 5.0711387 -3560.2765 0 392200 -3560.2765 -3560.2765 -0.43731245 0.094542122 -1.3370623 -0.069417127 -3560.2765 0 392254 -3560.2765 -3560.2765 -0.51683288 -0.0034805887 -0.84362348 -0.70339458 -3560.2765 0 Loop time of 1.45427 on 1 procs for 542 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 = -3560.22393511 -3560.27645963 -3560.27645963 Force two-norm initial, final = 17.8438 0.00119823 Force max component initial, final = 16.8265 0.000893501 Final line search alpha, max atom move = 1 0.000893501 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93785 | 0.93785 | 0.93785 | 0.0 | 64.49 Neigh | 0.32107 | 0.32107 | 0.32107 | 0.0 | 22.08 Comm | 0.061753 | 0.061753 | 0.061753 | 0.0 | 4.25 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.04 Other | | 0.1328 | | | 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: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 205 Dangerous builds = 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 : 392254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392254 -3559.5022 -3559.5022 3816.631 -1738.056 1643.6441 11544.305 -3559.5022 0 392300 -3559.5289 -3559.5289 7.3161906 -183.65479 234.60889 -29.00553 -3559.5289 0 392400 -3559.53 -3559.53 26.160481 23.973715 26.753008 27.754719 -3559.53 0 392500 -3559.53 -3559.53 -8.5077876 -16.842964 -24.629839 15.949441 -3559.53 0 392600 -3559.53 -3559.53 -1.7461657 -0.13629329 -1.4735364 -3.6286674 -3559.53 0 392700 -3559.53 -3559.53 -0.46141692 -1.2895766 2.2311362 -2.3258103 -3559.53 0 392795 -3559.53 -3559.53 -0.32370804 -0.11109612 -1.1186772 0.25864921 -3559.53 0 Loop time of 1.60544 on 1 procs for 541 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 = -3559.50220461 -3559.53002488 -3559.53002488 Force two-norm initial, final = 12.9662 0.00135461 Force max component initial, final = 12.2271 0.00118503 Final line search alpha, max atom move = 1 0.00118503 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99686 | 0.99686 | 0.99686 | 0.0 | 62.09 Neigh | 0.38422 | 0.38422 | 0.38422 | 0.0 | 23.93 Comm | 0.059675 | 0.059675 | 0.059675 | 0.0 | 3.72 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.04 Other | | 0.1639 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 179 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 : 392795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392795 -3559.0655 -3559.0655 2281.8663 -949.96093 921.44585 6874.1141 -3559.0655 0 392800 -3559.0715 -3559.0715 -5590.2275 -5975.9744 -3969.6535 -6825.0546 -3559.0715 0 392900 -3559.0757 -3559.0757 -63.957582 -68.188056 -158.90108 35.216394 -3559.0757 0 393000 -3559.0757 -3559.0757 0.47676069 0.65414017 -0.84439473 1.6205366 -3559.0757 0 393100 -3559.0757 -3559.0757 0.38578454 -0.032942967 -0.20911053 1.3994071 -3559.0757 0 393200 -3559.0757 -3559.0757 0.84632727 1.49233 -0.12961645 1.1762683 -3559.0757 0 393300 -3559.0757 -3559.0757 -0.45755822 0.22002847 -1.0443238 -0.54837935 -3559.0757 0 393400 -3559.0757 -3559.0757 0.22265846 -0.14905504 1.1034406 -0.28641016 -3559.0757 0 393500 -3559.0757 -3559.0757 0.028022637 0.038432134 0.0090857115 0.036550065 -3559.0757 0 393600 -3559.0757 -3559.0757 0.015458502 -0.0034202916 -0.020139318 0.069935116 -3559.0757 0 393700 -3559.0757 -3559.0757 0.001674258 0.00073122576 0.0026447225 0.0016468257 -3559.0757 0 393800 -3559.0757 -3559.0757 2.7129818e-06 1.7473649e-05 -4.1129839e-05 3.1795135e-05 -3559.0757 0 393900 -3559.0757 -3559.0757 1.5531372e-07 3.2092514e-08 1.3590809e-07 2.9794055e-07 -3559.0757 0 394000 -3559.0757 -3559.0757 -7.0534289e-08 -6.0496808e-08 -6.2424121e-08 -8.8681937e-08 -3559.0757 0 394019 -3559.0757 -3559.0757 -2.1099658e-08 4.667039e-08 6.388153e-10 -1.1060818e-07 -3559.0757 0 Loop time of 2.46428 on 1 procs for 1224 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 = -3559.0654837 -3559.07573289 -3559.07573289 Force two-norm initial, final = 7.70979 1.66652e-10 Force max component initial, final = 7.282 1.17171e-10 Final line search alpha, max atom move = 1 1.17171e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9316 | 1.9316 | 1.9316 | 0.0 | 78.39 Neigh | 0.2115 | 0.2115 | 0.2115 | 0.0 | 8.58 Comm | 0.091898 | 0.091898 | 0.091898 | 0.0 | 3.73 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.02 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.05 Other | | 0.2275 | | | 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: 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 = 177 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394019 -3558.9133 -3558.9133 737.2885 -435.58735 316.09502 2331.3578 -3558.9133 0 394100 -3558.9146 -3558.9146 10.779397 47.291212 -2.4060926 -12.546929 -3558.9146 0 394200 -3558.9146 -3558.9146 -0.55885066 -4.3817481 4.2644682 -1.559272 -3558.9146 0 394300 -3558.9146 -3558.9146 1.527501 1.1494883 -1.7882235 5.2212384 -3558.9146 0 394389 -3558.9146 -3558.9146 -0.021715391 -0.37539339 0.10307562 0.2071716 -3558.9146 0 Loop time of 1.20423 on 1 procs for 370 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 = -3558.91331793 -3558.91460312 -3558.91460312 Force two-norm initial, final = 2.64176 0.000674774 Force max component initial, final = 2.46995 0.000397727 Final line search alpha, max atom move = 1 0.000397727 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80936 | 0.80936 | 0.80936 | 0.0 | 67.21 Neigh | 0.24273 | 0.24273 | 0.24273 | 0.0 | 20.16 Comm | 0.043435 | 0.043435 | 0.043435 | 0.0 | 3.61 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.04 Other | | 0.1082 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 394389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394389 -3559.0453 -3559.0453 -638.39 256.90325 -272.39978 -1899.6735 -3559.0453 0 394400 -3559.0459 -3559.0459 189.26967 447.79328 93.016166 26.999556 -3559.0459 0 394500 -3559.0461 -3559.0461 -2.0782867 5.7754771 17.7454 -29.755738 -3559.0461 0 394600 -3559.0461 -3559.0461 -5.09127 -6.7649547 -2.6421327 -5.8667225 -3559.0461 0 394700 -3559.0461 -3559.0461 -0.3767402 -0.37656638 -0.42130914 -0.33234507 -3559.0461 0 394800 -3559.0461 -3559.0461 -0.31919391 -0.61758717 0.1766325 -0.51662705 -3559.0461 0 394900 -3559.0461 -3559.0461 -0.0097539329 -0.015311733 0.00020215495 -0.014152221 -3559.0461 0 395000 -3559.0461 -3559.0461 -0.00088118794 -0.0027630224 -0.0014992053 0.0016186639 -3559.0461 0 395100 -3559.0461 -3559.0461 -2.1276318e-05 -2.9394069e-05 -1.4054965e-05 -2.0379919e-05 -3559.0461 0 395200 -3559.0461 -3559.0461 9.0574653e-07 -1.1904227e-08 2.3130116e-06 4.1613216e-07 -3559.0461 0 395280 -3559.0461 -3559.0461 6.4514298e-08 -1.2951595e-08 2.3803287e-07 -3.1538383e-08 -3559.0461 0 Loop time of 1.96318 on 1 procs for 891 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 = -3559.04528883 -3559.04609368 -3559.04609368 Force two-norm initial, final = 2.12991 3.6402e-10 Force max component initial, final = 2.01268 2.52186e-10 Final line search alpha, max atom move = 1 2.52186e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4853 | 1.4853 | 1.4853 | 0.0 | 75.66 Neigh | 0.22652 | 0.22652 | 0.22652 | 0.0 | 11.54 Comm | 0.10201 | 0.10201 | 0.10201 | 0.0 | 5.20 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.05 Other | | 0.1482 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 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 : 395280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395280 -3559.4613 -3559.4613 -1999.485 992.33432 -841.58139 -6149.2079 -3559.4613 0 395300 -3559.4688 -3559.4688 205.71936 213.81854 186.94839 216.39116 -3559.4688 0 395400 -3559.4698 -3559.4698 -28.462885 -61.108941 -21.839998 -2.4397146 -3559.4698 0 395500 -3559.4698 -3559.4698 1.9247982 2.5265694 0.034567123 3.2132582 -3559.4698 0 395600 -3559.4698 -3559.4698 2.9188574 -4.630937 10.971444 2.4160653 -3559.4698 0 395700 -3559.4698 -3559.4698 0.090044628 -0.1422707 0.46375488 -0.051350298 -3559.4698 0 395800 -3559.4698 -3559.4698 -0.064235165 -0.039108749 -0.32361222 0.17001547 -3559.4698 0 395900 -3559.4698 -3559.4698 0.458849 0.5270426 0.61449674 0.23500765 -3559.4698 0 395976 -3559.4698 -3559.4698 -0.042952892 -0.013471437 -0.14254787 0.027160634 -3559.4698 0 Loop time of 1.26659 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.46128479 -3559.4697688 -3559.4697688 Force two-norm initial, final = 6.91418 0.000174362 Force max component initial, final = 6.5148 0.00015101 Final line search alpha, max atom move = 1 0.00015101 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89485 | 0.89485 | 0.89485 | 0.0 | 70.65 Neigh | 0.2123 | 0.2123 | 0.2123 | 0.0 | 16.76 Comm | 0.050182 | 0.050182 | 0.050182 | 0.0 | 3.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.1084 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 192 Dangerous builds = 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 : 395976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395976 -3560.1602 -3560.1602 -3388.1809 1506.9099 -1412.6222 -10258.831 -3560.1602 0 396000 -3560.1815 -3560.1815 -58.606574 551.52819 28.616735 -755.96465 -3560.1815 0 396100 -3560.1841 -3560.1841 -9.8097957 -12.584334 -12.050982 -4.7940705 -3560.1841 0 396200 -3560.1842 -3560.1842 -37.875159 -69.992858 -13.377809 -30.254812 -3560.1842 0 396300 -3560.1842 -3560.1842 1.088221 1.7166113 0.25830335 1.2897483 -3560.1842 0 396395 -3560.1842 -3560.1842 -0.4536215 -0.47829632 -0.3258701 -0.55669808 -3560.1842 0 Loop time of 0.891158 on 1 procs for 419 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.16016443 -3560.18416173 -3560.18416173 Force two-norm initial, final = 11.512 0.000931345 Force max component initial, final = 10.8677 0.000589744 Final line search alpha, max atom move = 1 0.000589744 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55786 | 0.55786 | 0.55786 | 0.0 | 62.60 Neigh | 0.2255 | 0.2255 | 0.2255 | 0.0 | 25.30 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 4.19 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.06983 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 396395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396395 -3561.1381 -3561.1381 -4674.5471 1902.8869 -1917.4417 -14009.086 -3561.1381 0 396400 -3561.1691 -3561.1691 -3536.1326 -327.61514 -4604.0143 -5676.7685 -3561.1691 0 396500 -3561.1837 -3561.1837 -1.012927 -75.048057 416.61672 -344.60744 -3561.1837 0 396600 -3561.1842 -3561.1842 -29.574022 -26.578696 45.850156 -107.99353 -3561.1842 0 396700 -3561.1842 -3561.1842 18.990344 44.06102 16.122592 -3.2125808 -3561.1842 0 396800 -3561.1842 -3561.1842 -20.171568 -11.560013 -32.706383 -16.248308 -3561.1842 0 396900 -3561.1842 -3561.1842 0.96151085 -0.3763248 1.4870322 1.7738252 -3561.1842 0 397000 -3561.1842 -3561.1842 -1.41644 -3.2193778 -1.5039645 0.47402215 -3561.1842 0 397100 -3561.1842 -3561.1842 0.73475157 0.95752687 0.39457343 0.8521544 -3561.1842 0 397200 -3561.1842 -3561.1842 -0.54429486 -0.69087773 0.093638674 -1.0356455 -3561.1842 0 397300 -3561.1842 -3561.1842 0.50276477 0.77971251 0.015226331 0.71335548 -3561.1842 0 397400 -3561.1842 -3561.1842 -0.0802811 0.30010458 -0.21174586 -0.32920202 -3561.1842 0 397500 -3561.1842 -3561.1842 0.039153124 -0.029043567 0.075120796 0.071382143 -3561.1842 0 397600 -3561.1842 -3561.1842 0.0046348426 0.015291197 -0.025440319 0.02405365 -3561.1842 0 397700 -3561.1842 -3561.1842 0.00045183355 0.00037519017 0.00037869468 0.00060161578 -3561.1842 0 397800 -3561.1842 -3561.1842 7.1533319e-06 1.676377e-05 1.0905105e-05 -6.2088798e-06 -3561.1842 0 Loop time of 3.42946 on 1 procs for 1405 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 = -3561.13808755 -3561.1841955 -3561.1841955 Force two-norm initial, final = 15.7062 3.58437e-08 Force max component initial, final = 14.8381 1.77511e-08 Final line search alpha, max atom move = 1 1.77511e-08 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5521 | 2.5521 | 2.5521 | 0.0 | 74.42 Neigh | 0.41196 | 0.41196 | 0.41196 | 0.0 | 12.01 Comm | 0.1241 | 0.1241 | 0.1241 | 0.0 | 3.62 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.01 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.05 Other | | 0.3392 | | | 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: 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 = 284 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 : 397800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397800 -3562.3838 -3562.3838 -5789.351 2446.7946 -2391.5321 -17423.316 -3562.3838 0 397900 -3562.4562 -3562.4562 -57.675959 -28.48624 -81.121381 -63.420257 -3562.4562 0 398000 -3562.4566 -3562.4566 34.261583 0.220563 48.583883 53.980303 -3562.4566 0 398100 -3562.4566 -3562.4566 20.822079 7.8958387 28.034905 26.535493 -3562.4566 0 398200 -3562.4566 -3562.4566 0.99870432 0.36525746 1.3304808 1.3003747 -3562.4566 0 398300 -3562.4566 -3562.4566 0.75295691 -0.093724261 0.40041129 1.9521837 -3562.4566 0 398400 -3562.4566 -3562.4566 0.59672948 1.2302868 0.36523988 0.19466179 -3562.4566 0 398493 -3562.4566 -3562.4566 0.00093743718 0.015707509 -0.03282571 0.019930512 -3562.4566 0 Loop time of 1.98152 on 1 procs for 693 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 = -3562.38377647 -3562.45660459 -3562.45660459 Force two-norm initial, final = 19.5505 7.42564e-05 Force max component initial, final = 18.4501 3.47515e-05 Final line search alpha, max atom move = 1 3.47515e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 62.99 Neigh | 0.50837 | 0.50837 | 0.50837 | 0.0 | 25.66 Comm | 0.055043 | 0.055043 | 0.055043 | 0.0 | 2.78 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.04 Other | | 0.1691 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 268 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398493 -3563.8665 -3563.8665 -6813.8078 2952.7269 -3053.8 -20340.35 -3563.8665 0 398500 -3563.9354 -3563.9354 -764.91553 -1994.5351 -366.41877 66.207262 -3563.9354 0 398600 -3563.9668 -3563.9668 69.66708 -302.06641 553.76997 -42.702317 -3563.9668 0 398700 -3563.9672 -3563.9672 179.17677 282.3583 76.744398 178.42762 -3563.9672 0 398800 -3563.9673 -3563.9673 -1.862553 5.8345503 -20.714474 9.2922649 -3563.9673 0 398900 -3563.9673 -3563.9673 -1.3570672 -2.0589741 -1.9803974 -0.031830043 -3563.9673 0 398980 -3563.9673 -3563.9673 -0.022902477 0.15724961 0.055852379 -0.28180942 -3563.9673 0 Loop time of 1.30591 on 1 procs for 487 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 = -3563.86651512 -3563.96728139 -3563.96728139 Force two-norm initial, final = 22.8735 0.000416564 Force max component initial, final = 21.533 0.000298343 Final line search alpha, max atom move = 1 0.000298343 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83275 | 0.83275 | 0.83275 | 0.0 | 63.77 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 25.24 Comm | 0.047189 | 0.047189 | 0.047189 | 0.0 | 3.61 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.04 Other | | 0.09569 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 398980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398980 -3565.5251 -3565.5251 -7643.4365 3200.0318 -3597.1165 -22533.225 -3565.5251 0 399000 -3565.6325 -3565.6325 -3979.4151 -5126.0033 -3858.8179 -2953.424 -3565.6325 0 399100 -3565.6479 -3565.6479 -117.40313 411.78997 -49.618911 -714.38044 -3565.6479 0 399200 -3565.6483 -3565.6483 -4.6410308 -17.345801 4.8527734 -1.4300642 -3565.6483 0 399300 -3565.6483 -3565.6483 7.0722188 84.398832 0.23151212 -63.413688 -3565.6483 0 399400 -3565.6483 -3565.6483 0.98531431 1.2716771 0.94542806 0.73883774 -3565.6483 0 399500 -3565.6483 -3565.6483 -0.16587674 -0.12530005 -0.18245878 -0.18987138 -3565.6483 0 399600 -3565.6483 -3565.6483 0.013117709 0.0051749122 0.0088422236 0.025335991 -3565.6483 0 399700 -3565.6483 -3565.6483 0.020225844 -0.057421668 0.044225106 0.073874094 -3565.6483 0 399763 -3565.6483 -3565.6483 -0.00034128252 -0.0011176403 -0.00097131968 0.0010651124 -3565.6483 0 Loop time of 1.90737 on 1 procs for 783 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 = -3565.52512703 -3565.64828678 -3565.64828678 Force two-norm initial, final = 25.3416 4.89651e-06 Force max component initial, final = 23.8466 1.18223e-06 Final line search alpha, max atom move = 1 1.18223e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 69.08 Neigh | 0.30962 | 0.30962 | 0.30962 | 0.0 | 16.23 Comm | 0.076087 | 0.076087 | 0.076087 | 0.0 | 3.99 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.05 Other | | 0.203 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399763 -3567.2447 -3567.2447 -7571.7591 3585.3199 -3953.7108 -22346.886 -3567.2447 0 399800 -3567.3635 -3567.3635 -1132.9843 706.32239 -1892.6409 -2212.6344 -3567.3635 0 399900 -3567.3705 -3567.3705 -308.54033 -1172.7653 51.325789 195.81854 -3567.3705 0 400000 -3567.3709 -3567.3709 8.1626987 38.872821 -27.418549 13.033824 -3567.3709 0 400100 -3567.3709 -3567.3709 -27.224848 -1.4004292 -36.421719 -43.852396 -3567.3709 0 400200 -3567.3709 -3567.3709 -7.8235688 -16.268745 -13.126113 5.9241516 -3567.3709 0 400300 -3567.3709 -3567.3709 0.13236896 0.27372339 0.27399961 -0.15061611 -3567.3709 0 400400 -3567.3709 -3567.3709 0.088133364 0.15298376 0.063058356 0.04835797 -3567.3709 0 400500 -3567.3709 -3567.3709 4.2479077e-07 3.2438678e-06 -2.9511634e-06 9.8166792e-07 -3567.3709 0 400560 -3567.3709 -3567.3709 -3.5308088e-06 -2.7846671e-06 -6.9428948e-06 -8.6486448e-07 -3567.3709 0 Loop time of 2.0288 on 1 procs for 797 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 = -3567.24470193 -3567.37091284 -3567.37091284 Force two-norm initial, final = 25.2987 8.25912e-09 Force max component initial, final = 23.6409 7.34298e-09 Final line search alpha, max atom move = 1 7.34298e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 67.04 Neigh | 0.36906 | 0.36906 | 0.36906 | 0.0 | 18.19 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 5.09 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.05 Other | | 0.1951 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 273 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 : 400560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400560 -3568.8203 -3568.8203 -6791.1633 3768.8042 -4121.3629 -20020.931 -3568.8203 0 400600 -3568.9168 -3568.9168 840.30578 794.11171 843.51116 883.29448 -3568.9168 0 400700 -3568.9233 -3568.9233 -23.618278 -88.385222 40.720976 -23.190588 -3568.9233 0 400800 -3568.9234 -3568.9234 18.025814 17.026744 25.18009 11.870607 -3568.9234 0 400900 -3568.9234 -3568.9234 3.3273232 2.6585251 1.1060037 6.2174408 -3568.9234 0 401000 -3568.9234 -3568.9234 -0.87286688 0.14740901 -1.4450383 -1.3209713 -3568.9234 0 401100 -3568.9234 -3568.9234 -0.056717967 0.0047277982 0.1170802 -0.2919619 -3568.9234 0 401200 -3568.9234 -3568.9234 0.089390735 0.099215525 0.10656858 0.0623881 -3568.9234 0 401300 -3568.9234 -3568.9234 -0.0029236966 -0.060731485 0.065561858 -0.013601463 -3568.9234 0 401400 -3568.9234 -3568.9234 -0.0012870699 -0.00047569325 -0.002047825 -0.0013376914 -3568.9234 0 401500 -3568.9234 -3568.9234 1.5336471e-06 -2.23546e-06 5.6016222e-06 1.234779e-06 -3568.9234 0 401572 -3568.9234 -3568.9234 1.0219947e-06 1.7030603e-06 6.6365674e-07 6.9926709e-07 -3568.9234 0 Loop time of 2.2235 on 1 procs for 1012 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 = -3568.82033644 -3568.92341689 -3568.92341689 Force two-norm initial, final = 22.8809 2.1194e-09 Force max component initial, final = 21.1729 1.80019e-09 Final line search alpha, max atom move = 1 1.80019e-09 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 68.45 Neigh | 0.36005 | 0.36005 | 0.36005 | 0.0 | 16.19 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 4.58 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.05 Other | | 0.2383 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 401572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401572 -3569.9651 -3569.9651 -4891.1429 3725.5643 -4055.153 -14343.84 -3569.9651 0 401600 -3570.0129 -3570.0129 -2257.154 -2231.7633 -1109.2202 -3430.4786 -3570.0129 0 401700 -3570.0173 -3570.0173 -59.333634 -247.42364 -16.237085 85.659826 -3570.0173 0 401800 -3570.0175 -3570.0175 -0.032951155 -0.34497993 -8.2901796 8.5363061 -3570.0175 0 401900 -3570.0175 -3570.0175 -0.98133224 -14.732126 9.1080429 2.6800859 -3570.0175 0 402000 -3570.0175 -3570.0175 3.5584867 10.646717 3.7311076 -3.7023645 -3570.0175 0 402100 -3570.0175 -3570.0175 -0.31012502 -0.26077637 -2.3960175 1.7264188 -3570.0175 0 402200 -3570.0175 -3570.0175 0.013301522 0.0092117927 0.41007106 -0.37937829 -3570.0175 0 402300 -3570.0175 -3570.0175 0.055579085 0.046037073 0.065651265 0.055048916 -3570.0175 0 402308 -3570.0175 -3570.0175 0.017021155 0.025858759 -0.0081291 0.033333806 -3570.0175 0 Loop time of 1.62044 on 1 procs for 736 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 = -3569.96514312 -3570.01746148 -3570.01746148 Force two-norm initial, final = 16.8753 0.000109559 Force max component initial, final = 15.1645 3.5243e-05 Final line search alpha, max atom move = 1 3.5243e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 67.64 Neigh | 0.31981 | 0.31981 | 0.31981 | 0.0 | 19.74 Comm | 0.070294 | 0.070294 | 0.070294 | 0.0 | 4.34 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.05 Other | | 0.1333 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 258 Dangerous builds = 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 : 402308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402308 -3570.3448 -3570.3448 -1508.7889 3522.1544 -3421.0571 -4627.464 -3570.3448 0 402400 -3570.3505 -3570.3505 -13.986655 -19.685628 6.6727297 -28.947066 -3570.3505 0 402500 -3570.3505 -3570.3505 6.4657044 1.7932011 10.8769 6.7270118 -3570.3505 0 402600 -3570.3505 -3570.3505 -2.2027448 -2.0871238 -1.8042067 -2.7169038 -3570.3505 0 402700 -3570.3505 -3570.3505 -0.7291162 -0.54904393 -0.34459171 -1.293713 -3570.3505 0 402734 -3570.3505 -3570.3505 0.11267958 0.39508519 -0.51582134 0.4587749 -3570.3505 0 Loop time of 1.36804 on 1 procs for 426 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.34484712 -3570.35053882 -3570.35053882 Force two-norm initial, final = 7.28482 0.000981859 Force max component initial, final = 4.89119 0.00054524 Final line search alpha, max atom move = 1 0.00054524 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98809 | 0.98809 | 0.98809 | 0.0 | 72.23 Neigh | 0.22017 | 0.22017 | 0.22017 | 0.0 | 16.09 Comm | 0.053079 | 0.053079 | 0.053079 | 0.0 | 3.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.03 Other | | 0.1061 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 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 : 402734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402734 -3569.7386 -3569.7386 2924.2988 3044.8543 -2360.1129 8088.155 -3569.7386 0 402800 -3569.7531 -3569.7531 -603.39052 -386.43635 -857.53238 -566.20282 -3569.7531 0 402900 -3569.7537 -3569.7537 -29.643192 -81.398138 46.847865 -54.379303 -3569.7537 0 403000 -3569.7537 -3569.7537 1.2714191 -2.3448653 3.2826743 2.8764483 -3569.7537 0 403100 -3569.7537 -3569.7537 -0.98207492 -1.4025796 -3.9485064 2.4048613 -3569.7537 0 403184 -3569.7537 -3569.7537 -0.051224697 -0.093612064 0.12873459 -0.18879662 -3569.7537 0 Loop time of 0.831405 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.73863026 -3569.75371705 -3569.75371705 Force two-norm initial, final = 9.81284 0.000461166 Force max component initial, final = 8.54858 0.000199539 Final line search alpha, max atom move = 1 0.000199539 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55572 | 0.55572 | 0.55572 | 0.0 | 66.84 Neigh | 0.17479 | 0.17479 | 0.17479 | 0.0 | 21.02 Comm | 0.033873 | 0.033873 | 0.033873 | 0.0 | 4.07 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.06648 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403184 -3568.2055 -3568.2055 7230.2708 2023.0536 -1030.2713 20698.03 -3568.2055 0 403200 -3568.2885 -3568.2885 -1543.3584 3242.4166 -5367.7286 -2504.7633 -3568.2885 0 403300 -3568.2998 -3568.2998 -51.22197 -47.299457 -78.938012 -27.42844 -3568.2998 0 403400 -3568.3 -3568.3 11.566696 11.58759 8.7466484 14.365848 -3568.3 0 403500 -3568.3 -3568.3 -2.9021341 -6.7593525 -0.17805129 -1.7689985 -3568.3 0 403600 -3568.3 -3568.3 -0.34462746 -0.41350313 -0.28417767 -0.33620157 -3568.3 0 403700 -3568.3 -3568.3 -0.020674234 -0.092592549 0.031116765 -0.00054691826 -3568.3 0 403800 -3568.3 -3568.3 0.0012293794 0.0011395064 0.0012929817 0.0012556502 -3568.3 0 403900 -3568.3 -3568.3 -0.00031874483 -0.00033124921 -0.00037061788 -0.00025436741 -3568.3 0 404000 -3568.3 -3568.3 -1.8305578e-08 -5.4765734e-08 -5.8015645e-08 5.7864645e-08 -3568.3 0 404036 -3568.3 -3568.3 -5.8637533e-08 -1.0528089e-08 -7.8321773e-08 -8.7062736e-08 -3568.3 0 Loop time of 1.50032 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.20548354 -3568.3000307 -3568.3000307 Force two-norm initial, final = 22.9946 1.68123e-10 Force max component initial, final = 21.8788 9.20234e-11 Final line search alpha, max atom move = 1 9.20234e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 72.23 Neigh | 0.22725 | 0.22725 | 0.22725 | 0.0 | 15.15 Comm | 0.058283 | 0.058283 | 0.058283 | 0.0 | 3.88 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1299 | | | 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: 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 = 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 : 404036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404036 -3566.0651 -3566.0651 10591.894 948.66872 130.78271 30696.229 -3566.0651 0 404100 -3566.2542 -3566.2542 162.74111 357.75794 -53.647197 184.11259 -3566.2542 0 404200 -3566.2605 -3566.2605 40.137064 -199.33836 154.96248 164.78707 -3566.2605 0 404300 -3566.261 -3566.261 -39.385297 -78.860695 8.5678116 -47.863007 -3566.261 0 404400 -3566.261 -3566.261 37.006067 44.391174 48.420532 18.206496 -3566.261 0 404448 -3566.261 -3566.261 2.4861029 1.2514078 1.8400932 4.3668077 -3566.261 0 Loop time of 0.901317 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.06512686 -3566.26100448 -3566.26100448 Force two-norm initial, final = 33.8964 0.00540127 Force max component initial, final = 32.4564 0.00461685 Final line search alpha, max atom move = 1 0.00461685 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52492 | 0.52492 | 0.52492 | 0.0 | 58.24 Neigh | 0.27323 | 0.27323 | 0.27323 | 0.0 | 30.31 Comm | 0.038323 | 0.038323 | 0.038323 | 0.0 | 4.25 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.0643 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 252 Dangerous builds = 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 : 404448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404448 -3563.6999 -3563.6999 11944.309 -581.74958 799.43265 35615.243 -3563.6999 0 404500 -3563.9488 -3563.9488 -279.78766 -893.26378 -603.05614 656.95695 -3563.9488 0 404600 -3563.957 -3563.957 -94.675522 -210.36515 -65.986067 -7.6753527 -3563.957 0 404700 -3563.9572 -3563.9572 -12.907849 -46.753267 8.8675091 -0.83778824 -3563.9572 0 404800 -3563.9572 -3563.9572 -2.8641218 -2.0294472 -1.3410596 -5.2218587 -3563.9572 0 404900 -3563.9572 -3563.9572 -0.27924692 -0.2652169 -0.19688161 -0.37564225 -3563.9572 0 405000 -3563.9572 -3563.9572 -0.031142458 -0.042979655 0.082383368 -0.13283109 -3563.9572 0 405100 -3563.9572 -3563.9572 -0.005079981 -0.008839458 -0.0020240225 -0.0043764626 -3563.9572 0 405200 -3563.9572 -3563.9572 6.3594849e-05 0.00024152989 0.0011259693 -0.0011767147 -3563.9572 0 405300 -3563.9572 -3563.9572 1.298927e-07 8.3733856e-07 -6.5512531e-08 -3.8214793e-07 -3563.9572 0 405303 -3563.9572 -3563.9572 6.5833602e-08 2.3875745e-08 1.3407177e-07 3.9553296e-08 -3563.9572 0 Loop time of 1.63685 on 1 procs for 855 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 = -3563.699881 -3563.95722447 -3563.95722447 Force two-norm initial, final = 39.3354 1.93741e-10 Force max component initial, final = 37.6732 1.41879e-10 Final line search alpha, max atom move = 1 1.41879e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 69.78 Neigh | 0.28391 | 0.28391 | 0.28391 | 0.0 | 17.35 Comm | 0.065975 | 0.065975 | 0.065975 | 0.0 | 4.03 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.06 Other | | 0.1436 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 244 Dangerous builds = 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 : 405303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405303 -3561.3718 -3561.3718 12322.569 -1240.2869 1181.975 37026.019 -3561.3718 0 405400 -3561.6401 -3561.6401 172.50461 -799.51646 137.66403 1179.3663 -3561.6401 0 405500 -3561.6412 -3561.6412 6.4500611 -1.1505423 0.85781702 19.642909 -3561.6412 0 405600 -3561.6413 -3561.6413 28.798779 134.7801 153.48825 -201.87202 -3561.6413 0 405700 -3561.6413 -3561.6413 -1.8825169 0.5536671 -2.7805815 -3.4206364 -3561.6413 0 405800 -3561.6413 -3561.6413 0.28267489 -0.51560769 1.0492752 0.31435718 -3561.6413 0 405900 -3561.6413 -3561.6413 -0.85079238 -0.9129454 -1.5046466 -0.13478511 -3561.6413 0 406000 -3561.6413 -3561.6413 0.35913584 0.3088475 0.45915846 0.30940156 -3561.6413 0 406100 -3561.6413 -3561.6413 -0.05353273 -0.07751866 -0.061276851 -0.021802678 -3561.6413 0 406200 -3561.6413 -3561.6413 -0.017731531 -0.017750207 -0.026822421 -0.008621965 -3561.6413 0 406300 -3561.6413 -3561.6413 -0.00198285 -0.00024052361 -0.0065652907 0.00085726426 -3561.6413 0 406400 -3561.6413 -3561.6413 -9.2747532e-05 0.00023261436 -0.00041865123 -9.2205724e-05 -3561.6413 0 406500 -3561.6413 -3561.6413 1.4859151e-07 7.5318695e-06 3.7968035e-06 -1.0882899e-05 -3561.6413 0 Loop time of 2.09432 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.37178973 -3561.64126671 -3561.64126671 Force two-norm initial, final = 40.8816 1.46878e-08 Force max component initial, final = 39.1842 1.15166e-08 Final line search alpha, max atom move = 1 1.15166e-08 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5441 | 1.5441 | 1.5441 | 0.0 | 73.73 Neigh | 0.27701 | 0.27701 | 0.27701 | 0.0 | 13.23 Comm | 0.081774 | 0.081774 | 0.081774 | 0.0 | 3.90 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.06 Other | | 0.1899 | | | 9.07 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: 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 = 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 : 406500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406500 -3559.2289 -3559.2289 11630.513 -1826.3962 1302.1071 35415.827 -3559.2289 0 406600 -3559.4716 -3559.4716 58.539842 161.36414 127.1265 -112.8711 -3559.4716 0 406700 -3559.4723 -3559.4723 19.55571 106.58786 -66.506254 18.585521 -3559.4723 0 406800 -3559.4723 -3559.4723 2.3290204 13.489359 -2.8390558 -3.6632419 -3559.4723 0 406900 -3559.4723 -3559.4723 -2.4358055 -3.7607243 0.39118242 -3.9378746 -3559.4723 0 407000 -3559.4723 -3559.4723 -1.8141223 -0.31106433 -3.0971529 -2.0341497 -3559.4723 0 407100 -3559.4723 -3559.4723 0.80628712 1.1465175 0.85930611 0.4130378 -3559.4723 0 407200 -3559.4723 -3559.4723 0.0018793432 0.030478818 -0.043418265 0.018577476 -3559.4723 0 407300 -3559.4723 -3559.4723 0.00011996269 -0.00025534127 -0.00029634026 0.0009115696 -3559.4723 0 407400 -3559.4723 -3559.4723 3.6104191e-07 4.5891206e-08 7.98335e-07 2.3889952e-07 -3559.4723 0 407457 -3559.4723 -3559.4723 -2.7268064e-08 -6.8288434e-08 4.6260437e-10 -1.3978364e-08 -3559.4723 0 Loop time of 1.82498 on 1 procs for 957 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 = -3559.22886974 -3559.47234388 -3559.47234388 Force two-norm initial, final = 39.1135 1.27523e-10 Force max component initial, final = 37.4991 7.23483e-11 Final line search alpha, max atom move = 1 7.23483e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 69.39 Neigh | 0.31541 | 0.31541 | 0.31541 | 0.0 | 17.28 Comm | 0.073472 | 0.073472 | 0.073472 | 0.0 | 4.03 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Other | | 0.1685 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 287 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 : 407457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407457 -3557.3426 -3557.3426 10428.48 -2133.8763 1183.5056 32235.81 -3557.3426 0 407500 -3557.5348 -3557.5348 -110.97484 -599.11552 230.18329 36.00772 -3557.5348 0 407600 -3557.5422 -3557.5422 14.944678 94.907731 74.583012 -124.65671 -3557.5422 0 407700 -3557.5423 -3557.5423 -50.900838 -2.5060146 -90.6532 -59.543301 -3557.5423 0 407800 -3557.5424 -3557.5424 -2.1922921 -10.50451 -3.8453801 7.7730144 -3557.5424 0 407900 -3557.5424 -3557.5424 1.9472824 -4.7327323 -1.6725763 12.247156 -3557.5424 0 408000 -3557.5424 -3557.5424 2.4970875 11.022692 -4.0710692 0.53963994 -3557.5424 0 408100 -3557.5424 -3557.5424 0.15678093 1.9850337 -1.5879569 0.073266024 -3557.5424 0 408121 -3557.5424 -3557.5424 -0.77524572 -1.2262195 -0.42660406 -0.6729136 -3557.5424 0 Loop time of 1.39916 on 1 procs for 664 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 = -3557.34258091 -3557.54236738 -3557.54236738 Force two-norm initial, final = 35.5976 0.00202475 Force max component initial, final = 34.149 0.0012997 Final line search alpha, max atom move = 1 0.0012997 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89495 | 0.89495 | 0.89495 | 0.0 | 63.96 Neigh | 0.33502 | 0.33502 | 0.33502 | 0.0 | 23.94 Comm | 0.056856 | 0.056856 | 0.056856 | 0.0 | 4.06 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.1115 | | | 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: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59561 Ave neighs/atom = 513.457 Neighbor list builds = 287 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 : 408121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408121 -3555.7401 -3555.7401 8917.6694 -2093.1314 1074.9207 27771.219 -3555.7401 0 408200 -3555.8877 -3555.8877 -23.11069 210.13499 -313.15162 33.684559 -3555.8877 0 408300 -3555.8899 -3555.8899 12.753473 11.529933 16.419575 10.31091 -3555.8899 0 408400 -3555.8899 -3555.8899 -82.739159 -72.568984 -71.593676 -104.05482 -3555.8899 0 408500 -3555.8899 -3555.8899 -1.1016768 -0.34968267 -1.4690993 -1.4862484 -3555.8899 0 408600 -3555.8899 -3555.8899 -0.058859607 -0.078813541 -0.051771563 -0.045993717 -3555.8899 0 408647 -3555.8899 -3555.8899 0.019941993 0.0031934 0.10683003 -0.050197453 -3555.8899 0 Loop time of 1.21692 on 1 procs for 526 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 = -3555.74005132 -3555.88994946 -3555.88994946 Force two-norm initial, final = 30.6873 0.000127105 Force max component initial, final = 29.4331 0.000113264 Final line search alpha, max atom move = 1 0.000113264 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72741 | 0.72741 | 0.72741 | 0.0 | 59.78 Neigh | 0.34313 | 0.34313 | 0.34313 | 0.0 | 28.20 Comm | 0.051186 | 0.051186 | 0.051186 | 0.0 | 4.21 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.09442 | | | 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: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 280 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408647 -3554.4184 -3554.4184 7311.2742 -2076.4582 995.36278 23014.918 -3554.4184 0 408700 -3554.5198 -3554.5198 -242.08826 -457.21723 239.97278 -509.02033 -3554.5198 0 408800 -3554.5227 -3554.5227 -145.87457 -6.4787601 -261.53688 -169.60806 -3554.5227 0 408900 -3554.5228 -3554.5228 -23.554808 -49.413738 -2.7142038 -18.536482 -3554.5228 0 409000 -3554.5228 -3554.5228 2.7468421 2.097833 3.8833597 2.2593337 -3554.5228 0 409100 -3554.5228 -3554.5228 1.9462751 1.4471562 3.6279357 0.76373334 -3554.5228 0 409200 -3554.5228 -3554.5228 -0.30358571 -0.25793153 1.1342244 -1.78705 -3554.5228 0 409300 -3554.5228 -3554.5228 -0.12911467 -0.77987894 -0.16794612 0.56048105 -3554.5228 0 409400 -3554.5228 -3554.5228 0.0041165443 -0.014796481 0.0108873 0.016258814 -3554.5228 0 409500 -3554.5228 -3554.5228 0.00085294581 -0.0027543124 0.0076641145 -0.0023509646 -3554.5228 0 409587 -3554.5228 -3554.5228 1.9299911e-05 3.1710709e-05 2.3635495e-05 2.5535303e-06 -3554.5228 0 Loop time of 2.05488 on 1 procs for 940 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 = -3554.41835467 -3554.52281705 -3554.52281705 Force two-norm initial, final = 25.4643 6.11197e-08 Force max component initial, final = 24.4022 3.36352e-08 Final line search alpha, max atom move = 1 3.36352e-08 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3805 | 1.3805 | 1.3805 | 0.0 | 67.18 Neigh | 0.40466 | 0.40466 | 0.40466 | 0.0 | 19.69 Comm | 0.095223 | 0.095223 | 0.095223 | 0.0 | 4.63 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.06 Other | | 0.1731 | | | 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: 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 = 284 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409587 -3553.3722 -3553.3722 5816.7085 -1689.8207 755.2512 18384.695 -3553.3722 0 409600 -3553.426 -3553.426 832.68597 1033.8317 116.13123 1348.095 -3553.426 0 409700 -3553.4389 -3553.4389 144.37508 353.36741 574.5709 -494.81309 -3553.4389 0 409800 -3553.4391 -3553.4391 -12.437725 -17.688022 -16.275176 -3.349976 -3553.4391 0 409900 -3553.4391 -3553.4391 -6.3516799 -1.2685432 -7.1095554 -10.676941 -3553.4391 0 410000 -3553.4391 -3553.4391 -4.3115901 -6.8519725 0.50256442 -6.5853622 -3553.4391 0 410055 -3553.4391 -3553.4391 0.31442849 0.5377302 -0.041999458 0.44755473 -3553.4391 0 Loop time of 1.2688 on 1 procs for 468 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 = -3553.37218168 -3553.43913221 -3553.43913221 Force two-norm initial, final = 20.3302 0.00108337 Force max component initial, final = 19.4996 0.000570517 Final line search alpha, max atom move = 1 0.000570517 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79167 | 0.79167 | 0.79167 | 0.0 | 62.39 Neigh | 0.32094 | 0.32094 | 0.32094 | 0.0 | 25.29 Comm | 0.055775 | 0.055775 | 0.055775 | 0.0 | 4.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.04 Other | | 0.09977 | | | 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: 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 = 238 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 : 410055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410055 -3552.5948 -3552.5948 4332.5216 -1359.7364 677.06618 13680.235 -3552.5948 0 410100 -3552.6307 -3552.6307 165.98402 401.66145 548.53677 -452.24615 -3552.6307 0 410200 -3552.6324 -3552.6324 14.863555 -45.577791 74.25079 15.917665 -3552.6324 0 410300 -3552.6324 -3552.6324 1.7278462 -4.8006695 6.2525568 3.7316513 -3552.6324 0 410400 -3552.6324 -3552.6324 -1.001372 -0.3953309 -2.4104853 -0.19829964 -3552.6324 0 410500 -3552.6324 -3552.6324 0.20113738 0.49853812 -0.19835077 0.30322481 -3552.6324 0 410600 -3552.6324 -3552.6324 -0.013158323 -0.025121956 0.0074528429 -0.021805855 -3552.6324 0 410700 -3552.6324 -3552.6324 -0.00022159487 -0.00029301831 -0.00015854565 -0.00021322064 -3552.6324 0 410789 -3552.6324 -3552.6324 4.1941922e-07 1.5018698e-06 5.194708e-07 -7.6308291e-07 -3552.6324 0 Loop time of 1.55692 on 1 procs for 734 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 = -3552.5948221 -3552.63238015 -3552.63238015 Force two-norm initial, final = 15.14 2.39875e-09 Force max component initial, final = 14.5139 1.59378e-09 Final line search alpha, max atom move = 1 1.59378e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 69.95 Neigh | 0.26181 | 0.26181 | 0.26181 | 0.0 | 16.82 Comm | 0.065145 | 0.065145 | 0.065145 | 0.0 | 4.18 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1398 | | | 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: 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 = 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 : 410789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410789 -3552.0783 -3552.0783 2791.0806 -1025.9759 339.40635 9059.8112 -3552.0783 0 410800 -3552.0916 -3552.0916 -552.75777 -188.79297 -586.15759 -883.32277 -3552.0916 0 410900 -3552.0949 -3552.0949 -34.327498 -9.6130116 4.3774104 -97.746894 -3552.0949 0 411000 -3552.095 -3552.095 14.115898 12.568012 14.386292 15.393391 -3552.095 0 411100 -3552.095 -3552.095 2.8323775 2.1476206 3.1492898 3.2002222 -3552.095 0 411200 -3552.095 -3552.095 -0.42173197 -1.6368507 0.1851563 0.18649846 -3552.095 0 411300 -3552.095 -3552.095 -0.20335351 0.19979516 -0.44989999 -0.3599557 -3552.095 0 411400 -3552.095 -3552.095 -0.058837121 -0.11452187 0.046154555 -0.10814405 -3552.095 0 411500 -3552.095 -3552.095 0.00045285862 0.0083138435 -0.0088619811 0.0019067135 -3552.095 0 411600 -3552.095 -3552.095 -0.00025966497 -0.00056775239 1.2124385e-05 -0.0002233669 -3552.095 0 411672 -3552.095 -3552.095 6.8853768e-07 1.6427243e-07 1.3136709e-06 5.8766973e-07 -3552.095 0 Loop time of 1.75552 on 1 procs for 883 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 = -3552.07825415 -3552.09498139 -3552.09498139 Force two-norm initial, final = 10.0338 3.2395e-09 Force max component initial, final = 9.61401 1.39421e-09 Final line search alpha, max atom move = 1 1.39421e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 71.85 Neigh | 0.24386 | 0.24386 | 0.24386 | 0.0 | 13.89 Comm | 0.075463 | 0.075463 | 0.075463 | 0.0 | 4.30 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Other | | 0.1737 | | | 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: 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 = 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 : 411672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411672 -3551.8164 -3551.8164 1575.0604 -275.31527 246.32311 4754.1733 -3551.8164 0 411700 -3551.8204 -3551.8204 -433.05593 304.26282 -583.8948 -1019.5358 -3551.8204 0 411800 -3551.8209 -3551.8209 -25.615328 -26.284749 -0.89123211 -49.670003 -3551.8209 0 411900 -3551.8209 -3551.8209 -9.246215 -18.4408 -16.955133 7.657288 -3551.8209 0 412000 -3551.8209 -3551.8209 0.76243831 -0.40993285 -0.91663251 3.6138803 -3551.8209 0 412100 -3551.8209 -3551.8209 0.45110372 0.14850388 0.99692182 0.20788545 -3551.8209 0 412200 -3551.8209 -3551.8209 0.29019711 0.35986738 0.21081621 0.29990775 -3551.8209 0 412282 -3551.8209 -3551.8209 0.22618502 0.22122265 0.2921465 0.16518591 -3551.8209 0 Loop time of 1.17432 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.81637449 -3551.82087625 -3551.82087625 Force two-norm initial, final = 5.23497 0.000607992 Force max component initial, final = 5.04572 0.000310085 Final line search alpha, max atom move = 1 0.000310085 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83203 | 0.83203 | 0.83203 | 0.0 | 70.85 Neigh | 0.1871 | 0.1871 | 0.1871 | 0.0 | 15.93 Comm | 0.047517 | 0.047517 | 0.047517 | 0.0 | 4.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.1069 | | | 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: 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 = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412282 -3551.8074 -3551.8074 20.963638 -53.101752 -10.215681 126.20835 -3551.8074 0 412300 -3551.8074 -3551.8074 0.50815228 -13.416686 18.800285 -3.8591415 -3551.8074 0 412400 -3551.8074 -3551.8074 0.026654936 0.063084456 0.15688711 -0.14000675 -3551.8074 0 412500 -3551.8074 -3551.8074 -0.17195484 -0.2192508 -0.2502281 -0.046385605 -3551.8074 0 412600 -3551.8074 -3551.8074 0.11759052 0.13092716 0.082050072 0.13979434 -3551.8074 0 412700 -3551.8074 -3551.8074 -0.006165913 -0.013680221 0.0045921691 -0.0094096869 -3551.8074 0 412800 -3551.8074 -3551.8074 -3.1520674e-05 0.00058291617 -0.00054149462 -0.00013598357 -3551.8074 0 412900 -3551.8074 -3551.8074 -1.7440207e-06 -1.0195585e-06 -1.7663728e-06 -2.4461309e-06 -3551.8074 0 412939 -3551.8074 -3551.8074 2.0711127e-06 -8.7909481e-08 4.4309143e-06 1.8703332e-06 -3551.8074 0 Loop time of 1.08486 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.80741384 -3551.80742325 -3551.80742325 Force two-norm initial, final = 0.161422 5.13803e-09 Force max component initial, final = 0.133959 4.70302e-09 Final line search alpha, max atom move = 1 4.70302e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90615 | 0.90615 | 0.90615 | 0.0 | 83.53 Neigh | 0.019089 | 0.019089 | 0.019089 | 0.0 | 1.76 Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 3.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.07 Other | | 0.1188 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412939 -3552.0508 -3552.0508 -1169.9888 514.62543 -105.54549 -3919.0464 -3552.0508 0 413000 -3552.054 -3552.054 102.03212 246.99789 -107.71532 166.81379 -3552.054 0 413100 -3552.0541 -3552.0541 -122.60211 -154.39535 -132.8462 -80.564779 -3552.0541 0 413200 -3552.0541 -3552.0541 3.2636599 2.774648 7.2642542 -0.24792247 -3552.0541 0 413300 -3552.0541 -3552.0541 0.064041522 -0.12902626 -0.11697556 0.43812639 -3552.0541 0 413400 -3552.0541 -3552.0541 -0.11694149 -0.18188568 0.067846543 -0.23678532 -3552.0541 0 413500 -3552.0541 -3552.0541 -0.022612578 -0.027638787 -0.039369217 -0.00082973082 -3552.0541 0 413600 -3552.0541 -3552.0541 -0.0061245476 -0.0097073378 -0.010585163 0.0019188582 -3552.0541 0 413700 -3552.0541 -3552.0541 -7.8051537e-05 -0.00016141274 -0.0003144181 0.00024167623 -3552.0541 0 413779 -3552.0541 -3552.0541 6.407404e-07 5.9007187e-07 6.6113908e-07 6.7101024e-07 -3552.0541 0 Loop time of 1.57189 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 = -3552.05078764 -3552.05413555 -3552.05413555 Force two-norm initial, final = 4.35083 1.49472e-09 Force max component initial, final = 4.15972 7.12218e-10 Final line search alpha, max atom move = 1 7.12218e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 74.24 Neigh | 0.18612 | 0.18612 | 0.18612 | 0.0 | 11.84 Comm | 0.061937 | 0.061937 | 0.061937 | 0.0 | 3.94 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.1556 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 413779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413779 -3552.5485 -3552.5485 -2494.9055 912.96348 -296.65383 -8101.0262 -3552.5485 0 413800 -3552.5608 -3552.5608 -1152.7376 -375.56719 -631.59884 -2451.0466 -3552.5608 0 413900 -3552.5629 -3552.5629 -56.57861 -216.03629 49.730596 -3.4301335 -3552.5629 0 414000 -3552.5629 -3552.5629 -8.9331846 -3.9234779 -9.7309685 -13.145107 -3552.5629 0 414100 -3552.5629 -3552.5629 -1.3103242 -1.0600879 -1.5511496 -1.3197352 -3552.5629 0 414200 -3552.5629 -3552.5629 0.067044335 1.030501 -0.22549351 -0.60387453 -3552.5629 0 414300 -3552.5629 -3552.5629 -0.11972252 -0.04934523 -0.14842282 -0.16139951 -3552.5629 0 414307 -3552.5629 -3552.5629 0.052284584 0.11052009 -0.052465262 0.098798923 -3552.5629 0 Loop time of 1.13499 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.5485239 -3552.56287421 -3552.56287421 Force two-norm initial, final = 8.96978 0.000168006 Force max component initial, final = 8.59797 0.000117282 Final line search alpha, max atom move = 1 0.000117282 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73165 | 0.73165 | 0.73165 | 0.0 | 64.46 Neigh | 0.25795 | 0.25795 | 0.25795 | 0.0 | 22.73 Comm | 0.047404 | 0.047404 | 0.047404 | 0.0 | 4.18 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.0972 | | | 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: 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 = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414307 -3553.3062 -3553.3062 -3826.5294 1146.5793 -492.86624 -12133.301 -3553.3062 0 414400 -3553.3389 -3553.3389 -56.209119 200.22321 -158.80763 -210.04294 -3553.3389 0 414500 -3553.3391 -3553.3391 -13.831018 -37.267571 -37.260353 33.034871 -3553.3391 0 414600 -3553.3391 -3553.3391 -11.695152 -15.440096 -5.8228855 -13.822475 -3553.3391 0 414700 -3553.3391 -3553.3391 -0.48162742 -1.4914899 0.8047085 -0.75810085 -3553.3391 0 414800 -3553.3391 -3553.3391 0.15527498 0.21957113 0.47124696 -0.22499315 -3553.3391 0 414805 -3553.3391 -3553.3391 -0.29005467 0.16094475 -0.5067986 -0.52431016 -3553.3391 0 Loop time of 1.13479 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.30621443 -3553.33907596 -3553.33907596 Force two-norm initial, final = 13.4148 0.000925154 Force max component initial, final = 12.8759 0.000556397 Final line search alpha, max atom move = 1 0.000556397 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71045 | 0.71045 | 0.71045 | 0.0 | 62.61 Neigh | 0.27975 | 0.27975 | 0.27975 | 0.0 | 24.65 Comm | 0.047914 | 0.047914 | 0.047914 | 0.0 | 4.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.09591 | | | 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: 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 = 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 : 414805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414805 -3554.3316 -3554.3316 -5113.5133 1370.0403 -658.62219 -16051.958 -3554.3316 0 414900 -3554.3895 -3554.3895 -929.62414 -814.7282 -523.3781 -1450.7661 -3554.3895 0 415000 -3554.3903 -3554.3903 -18.414256 49.848279 32.604216 -137.69526 -3554.3903 0 415100 -3554.3903 -3554.3903 4.0286998 -16.368725 24.528063 3.9267615 -3554.3903 0 415200 -3554.3903 -3554.3903 0.42309185 0.034845493 1.8207445 -0.5863144 -3554.3903 0 415300 -3554.3903 -3554.3903 -0.16047713 -0.35429718 -0.26656964 0.13943541 -3554.3903 0 415400 -3554.3903 -3554.3903 0.015110295 0.050449162 0.039261611 -0.044379888 -3554.3903 0 415500 -3554.3903 -3554.3903 0.00018765987 -0.00019324924 0.0014274078 -0.00067117892 -3554.3903 0 415600 -3554.3903 -3554.3903 1.4664573e-06 3.8600886e-06 5.7232349e-06 -5.1839515e-06 -3554.3903 0 415672 -3554.3903 -3554.3903 1.8732254e-07 2.9037207e-07 2.5908929e-07 1.2506251e-08 -3554.3903 0 Loop time of 1.74162 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.33156582 -3554.39030032 -3554.39030032 Force two-norm initial, final = 17.737 4.20311e-10 Force max component initial, final = 17.0308 3.07986e-10 Final line search alpha, max atom move = 1 3.07986e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1983 | 1.1983 | 1.1983 | 0.0 | 68.80 Neigh | 0.31283 | 0.31283 | 0.31283 | 0.0 | 17.96 Comm | 0.0704 | 0.0704 | 0.0704 | 0.0 | 4.04 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1589 | | | 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: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 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 : 415672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415672 -3555.632 -3555.632 -6347.3318 1634.1755 -859.002 -19817.169 -3555.632 0 415700 -3555.7146 -3555.7146 934.23346 -2729.1364 -1661.2669 7193.1037 -3555.7146 0 415800 -3555.7233 -3555.7233 1.8034921 117.70843 -115.19361 2.8956583 -3555.7233 0 415900 -3555.7234 -3555.7234 -5.0258367 -4.0467201 -2.3362687 -8.6945213 -3555.7234 0 416000 -3555.7235 -3555.7235 2.9202106 -15.889861 23.330015 1.3204778 -3555.7235 0 416100 -3555.7235 -3555.7235 -6.7581768 -10.199494 -10.884395 0.80935875 -3555.7235 0 416200 -3555.7235 -3555.7235 -1.0651154 -1.153711 -0.19458882 -1.8470465 -3555.7235 0 416300 -3555.7235 -3555.7235 0.064485553 0.04655897 0.084807323 0.062090367 -3555.7235 0 416329 -3555.7235 -3555.7235 -0.039473507 -0.19070524 -0.026658004 0.098942727 -3555.7235 0 Loop time of 1.31836 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.63196204 -3555.72346914 -3555.72346914 Force two-norm initial, final = 21.8992 0.000239674 Force max component initial, final = 21.0198 0.000202201 Final line search alpha, max atom move = 1 0.000202201 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88327 | 0.88327 | 0.88327 | 0.0 | 67.00 Neigh | 0.2649 | 0.2649 | 0.2649 | 0.0 | 20.09 Comm | 0.054323 | 0.054323 | 0.054323 | 0.0 | 4.12 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.115 | | | 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: 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 = 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 : 416329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416329 -3557.2118 -3557.2118 -7643.9578 1637.4957 -1065.6403 -23503.729 -3557.2118 0 416400 -3557.3403 -3557.3403 -138.22396 -303.36488 17.570402 -128.87739 -3557.3403 0 416500 -3557.3424 -3557.3424 -5.3414982 -12.907013 2.5528484 -5.6703297 -3557.3424 0 416600 -3557.3425 -3557.3425 14.543702 27.421012 1.4193018 14.790792 -3557.3425 0 416700 -3557.3425 -3557.3425 -6.8572717 -3.5554148 -6.4877867 -10.528614 -3557.3425 0 416800 -3557.3425 -3557.3425 -0.65923024 -0.19774901 -0.74176013 -1.0381816 -3557.3425 0 416900 -3557.3425 -3557.3425 -0.60795154 -1.199974 -0.4897916 -0.13408902 -3557.3425 0 417000 -3557.3425 -3557.3425 0.11337815 0.14116911 -0.057237818 0.25620315 -3557.3425 0 417100 -3557.3425 -3557.3425 -0.0013420427 -0.00084622435 -0.0023138486 -0.00086605526 -3557.3425 0 417200 -3557.3425 -3557.3425 -0.00016078524 -0.00014488651 -0.00020627808 -0.00013119115 -3557.3425 0 417300 -3557.3425 -3557.3425 5.6511979e-08 -1.5916389e-07 2.1757262e-07 1.1112721e-07 -3557.3425 0 417331 -3557.3425 -3557.3425 -5.6727279e-08 2.1921688e-07 3.8275817e-08 -4.2767453e-07 -3557.3425 0 Loop time of 1.84457 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.21177277 -3557.34246252 -3557.34246252 Force two-norm initial, final = 25.9485 5.39278e-10 Force max component initial, final = 24.9216 4.53477e-10 Final line search alpha, max atom move = 1 4.53477e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3496 | 1.3496 | 1.3496 | 0.0 | 73.16 Neigh | 0.24345 | 0.24345 | 0.24345 | 0.0 | 13.20 Comm | 0.07331 | 0.07331 | 0.07331 | 0.0 | 3.97 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.06 Other | | 0.1769 | | | 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: 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 = 212 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 : 417331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417331 -3559.0678 -3559.0678 -8578.3765 1804.2468 -1016.3704 -26523.006 -3559.0678 0 417400 -3559.2345 -3559.2345 -1338.5761 -2990.3492 -75.532353 -949.84665 -3559.2345 0 417500 -3559.2396 -3559.2396 -26.550388 -36.4866 -36.638722 -6.5258427 -3559.2396 0 417600 -3559.2397 -3559.2397 124.00351 94.930702 156.4032 120.67663 -3559.2397 0 417700 -3559.2397 -3559.2397 -5.3627141 -28.264757 -11.325198 23.501813 -3559.2397 0 417800 -3559.2397 -3559.2397 -0.36844447 0.002044294 -0.9959811 -0.11139662 -3559.2397 0 417900 -3559.2397 -3559.2397 0.056645081 0.37716025 -0.12243875 -0.084786256 -3559.2397 0 418000 -3559.2397 -3559.2397 -0.059783679 -0.096302549 0.077423834 -0.16047232 -3559.2397 0 418099 -3559.2397 -3559.2397 -0.0014401449 -0.0012064834 -0.0017637793 -0.0013501721 -3559.2397 0 Loop time of 1.48219 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.0678345 -3559.23968987 -3559.23968987 Force two-norm initial, final = 29.2914 3.23791e-06 Force max component initial, final = 28.1115 1.86866e-06 Final line search alpha, max atom move = 1 1.86866e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 68.31 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 18.69 Comm | 0.061121 | 0.061121 | 0.061121 | 0.0 | 4.12 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1306 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 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 : 418099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418099 -3561.1712 -3561.1712 -9569.7591 1509.9705 -1070.0511 -29149.197 -3561.1712 0 418100 -3561.1806 -3561.1806 4532.8707 7006.8716 5944.4496 647.29084 -3561.1806 0 418200 -3561.3784 -3561.3784 -118.52005 -173.82813 -172.78801 -8.9440123 -3561.3784 0 418300 -3561.3809 -3561.3809 27.324443 -86.353977 82.895274 85.432032 -3561.3809 0 418400 -3561.3809 -3561.3809 -22.921579 -48.575637 -5.5204684 -14.668632 -3561.3809 0 418500 -3561.3809 -3561.3809 -3.3918682 -0.19642785 -7.4660933 -2.5130833 -3561.3809 0 418600 -3561.3809 -3561.3809 0.08764672 7.4981617 -4.1527337 -3.0824879 -3561.3809 0 418700 -3561.3809 -3561.3809 0.13746067 -0.36873454 5.1981645 -4.4170479 -3561.3809 0 418800 -3561.3809 -3561.3809 0.018468363 -0.049451834 0.048334588 0.056522334 -3561.3809 0 418900 -3561.3809 -3561.3809 2.8622182e-06 8.2613423e-06 9.982134e-06 -9.6568217e-06 -3561.3809 0 418910 -3561.3809 -3561.3809 5.0532553e-06 3.499777e-05 -2.4867583e-05 5.0295785e-06 -3561.3809 0 Loop time of 1.53637 on 1 procs for 811 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 = -3561.17122895 -3561.38093335 -3561.38093335 Force two-norm initial, final = 32.1628 4.91455e-08 Force max component initial, final = 30.8808 3.7055e-08 Final line search alpha, max atom move = 1 3.7055e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 67.13 Neigh | 0.30797 | 0.30797 | 0.30797 | 0.0 | 20.05 Comm | 0.064424 | 0.064424 | 0.064424 | 0.0 | 4.19 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1315 | | | 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: 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 = 289 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 : 418910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418910 -3563.4497 -3563.4497 -10068.294 1065.0931 -968.90583 -30301.069 -3563.4497 0 419000 -3563.6798 -3563.6798 304.47793 266.91628 483.74629 162.77121 -3563.6798 0 419100 -3563.6829 -3563.6829 -209.80763 -229.58182 -232.7765 -167.06456 -3563.6829 0 419200 -3563.683 -3563.683 0.71172755 10.125455 -8.9239514 0.93367894 -3563.683 0 419300 -3563.683 -3563.683 5.4364912 4.9895679 9.8523306 1.4675752 -3563.683 0 419400 -3563.683 -3563.683 -2.189509 -0.66823412 -2.6700019 -3.230291 -3563.683 0 419500 -3563.683 -3563.683 0.040973164 0.049175116 0.064840036 0.0089043395 -3563.683 0 419600 -3563.683 -3563.683 0.0047385055 0.0047641897 0.0053424241 0.0041089027 -3563.683 0 419700 -3563.683 -3563.683 9.9073474e-07 -6.2824231e-06 -3.536535e-05 4.4619977e-05 -3563.683 0 419800 -3563.683 -3563.683 2.4759778e-07 1.183119e-07 1.3608452e-07 4.8839693e-07 -3563.683 0 419873 -3563.683 -3563.683 1.0897788e-07 -2.124314e-08 2.1396591e-07 1.3421086e-07 -3563.683 0 Loop time of 1.76782 on 1 procs for 963 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 = -3563.44969609 -3563.68297186 -3563.68297186 Force two-norm initial, final = 33.437 2.79615e-10 Force max component initial, final = 32.0853 2.26464e-10 Final line search alpha, max atom move = 1 2.26464e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2142 | 1.2142 | 1.2142 | 0.0 | 68.68 Neigh | 0.32555 | 0.32555 | 0.32555 | 0.0 | 18.42 Comm | 0.072918 | 0.072918 | 0.072918 | 0.0 | 4.12 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.06 Other | | 0.154 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 303 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419873 -3565.7651 -3565.7651 -10097.797 313.56079 -751.10803 -29855.844 -3565.7651 0 419900 -3565.9726 -3565.9726 1307.3055 2490.9757 -1098.4518 2529.3925 -3565.9726 0 420000 -3565.9936 -3565.9936 -676.63214 -361.61772 -1029.8525 -638.42624 -3565.9936 0 420100 -3565.994 -3565.994 16.289894 63.223344 -29.094104 14.740442 -3565.994 0 420200 -3565.994 -3565.994 -26.240459 5.7601442 -40.833573 -43.647948 -3565.994 0 420300 -3565.994 -3565.994 -8.1303004 -3.3810221 -9.8580285 -11.151851 -3565.994 0 420400 -3565.994 -3565.994 -1.1038677 -0.75042382 -2.2279202 -0.33325912 -3565.994 0 420500 -3565.994 -3565.994 -0.95664463 -0.71945531 -2.8345782 0.68409961 -3565.994 0 420600 -3565.994 -3565.994 0.47180739 2.1019697 -0.8870165 0.20046901 -3565.994 0 420686 -3565.994 -3565.994 0.076322762 0.043042594 -0.18124456 0.36717026 -3565.994 0 Loop time of 1.3927 on 1 procs for 813 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 = -3565.76510499 -3565.99403186 -3565.99403186 Force two-norm initial, final = 32.9339 0.000557815 Force max component initial, final = 31.5979 0.000388622 Final line search alpha, max atom move = 1 0.000388622 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99591 | 0.99591 | 0.99591 | 0.0 | 71.51 Neigh | 0.22017 | 0.22017 | 0.22017 | 0.0 | 15.81 Comm | 0.055515 | 0.055515 | 0.055515 | 0.0 | 3.99 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.06 Other | | 0.1201 | | | 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: 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 = 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 : 420686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420686 -3567.89 -3567.89 -8862.333 -422.77586 62.34497 -26226.568 -3567.89 0 420700 -3568.0352 -3568.0352 2091.7246 7124.522 -1146.5085 297.16038 -3568.0352 0 420800 -3568.0707 -3568.0707 123.18086 436.25719 -178.85896 112.14434 -3568.0707 0 420900 -3568.0713 -3568.0713 6.3040936 81.354567 53.750168 -116.19245 -3568.0713 0 421000 -3568.0713 -3568.0713 19.645074 20.708387 16.607903 21.618933 -3568.0713 0 421100 -3568.0713 -3568.0713 -20.106899 -44.183215 -73.100937 56.963455 -3568.0713 0 421200 -3568.0713 -3568.0713 1.8988404 3.1983136 2.4138734 0.084334375 -3568.0713 0 421300 -3568.0713 -3568.0713 0.91059238 -0.27133368 0.77763322 2.2254776 -3568.0713 0 421400 -3568.0713 -3568.0713 -0.35712019 -0.28565017 -0.1572168 -0.6284936 -3568.0713 0 421500 -3568.0713 -3568.0713 0.010691226 0.0093182449 0.010967716 0.011787717 -3568.0713 0 421600 -3568.0713 -3568.0713 0.00064050996 0.0024184984 0.00041677932 -0.00091374784 -3568.0713 0 421700 -3568.0713 -3568.0713 1.7219914e-06 -2.8807372e-06 3.0647439e-06 4.9819675e-06 -3568.0713 0 421800 -3568.0713 -3568.0713 -3.6291573e-08 -8.8667923e-07 1.1123159e-06 -3.3451143e-07 -3568.0713 0 421828 -3568.0713 -3568.0713 -2.2059591e-08 -7.2914746e-08 -1.4331067e-08 2.106704e-08 -3568.0713 0 Loop time of 1.98531 on 1 procs for 1142 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 = -3567.88995843 -3568.07129802 -3568.07129802 Force two-norm initial, final = 28.9648 1.30254e-10 Force max component initial, final = 27.7433 7.70906e-11 Final line search alpha, max atom move = 1 7.70906e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 71.61 Neigh | 0.30779 | 0.30779 | 0.30779 | 0.0 | 15.50 Comm | 0.078727 | 0.078727 | 0.078727 | 0.0 | 3.97 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.06 Other | | 0.1757 | | | 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: 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 = 296 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421828 -3569.5047 -3569.5047 -6640.4688 -1540.0685 951.66323 -19333.001 -3569.5047 0 421900 -3569.5976 -3569.5976 -374.27939 -498.4057 52.773277 -677.20574 -3569.5976 0 422000 -3569.6015 -3569.6015 -28.584186 -244.29848 217.58345 -59.037534 -3569.6015 0 422100 -3569.6016 -3569.6016 -8.0108323 -1.5300596 -4.5010828 -18.001355 -3569.6016 0 422200 -3569.6016 -3569.6016 17.676439 12.774546 20.557942 19.696829 -3569.6016 0 422300 -3569.6016 -3569.6016 4.8284343 -4.9606059 17.534559 1.9113499 -3569.6016 0 422400 -3569.6016 -3569.6016 -0.04629215 -0.070114773 0.08289292 -0.1516546 -3569.6016 0 422500 -3569.6016 -3569.6016 -0.0012492957 -0.00035098147 -0.0065176937 0.003120788 -3569.6016 0 422600 -3569.6016 -3569.6016 2.0891334e-06 -2.0098259e-06 6.676097e-06 1.6011291e-06 -3569.6016 0 422643 -3569.6016 -3569.6016 -2.3560053e-07 -4.9231069e-07 -2.2241007e-07 7.919163e-09 -3569.6016 0 Loop time of 1.48198 on 1 procs for 815 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 = -3569.50465357 -3569.60163292 -3569.60163292 Force two-norm initial, final = 21.4493 1.39624e-09 Force max component initial, final = 20.4425 5.2038e-10 Final line search alpha, max atom move = 1 5.2038e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 67.64 Neigh | 0.29528 | 0.29528 | 0.29528 | 0.0 | 19.92 Comm | 0.060613 | 0.060613 | 0.060613 | 0.0 | 4.09 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Other | | 0.1227 | | | 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: 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 = 286 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422643 -3570.2794 -3570.2794 -3229.3885 -2736.2177 2052.8208 -9004.7685 -3570.2794 0 422700 -3570.2986 -3570.2986 -79.811356 -180.93674 -223.22133 164.724 -3570.2986 0 422800 -3570.2996 -3570.2996 -75.995138 -156.59555 -93.345273 21.955408 -3570.2996 0 422900 -3570.2996 -3570.2996 1.4658884 1.0488875 -2.2537492 5.602527 -3570.2996 0 423000 -3570.2996 -3570.2996 -2.7909475 -1.2149435 -7.9795081 0.82160925 -3570.2996 0 423100 -3570.2996 -3570.2996 -0.14344735 -0.43304711 0.058112783 -0.05540772 -3570.2996 0 423200 -3570.2996 -3570.2996 0.0048285124 -0.016955381 0.024158485 0.0072824329 -3570.2996 0 423260 -3570.2996 -3570.2996 0.011499085 0.022043633 0.036917047 -0.024463426 -3570.2996 0 Loop time of 1.07881 on 1 procs for 617 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 = -3570.27941016 -3570.29962771 -3570.29962771 Force two-norm initial, final = 10.5853 5.2563e-05 Force max component initial, final = 9.51876 3.90168e-05 Final line search alpha, max atom move = 1 3.90168e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72791 | 0.72791 | 0.72791 | 0.0 | 67.47 Neigh | 0.21897 | 0.21897 | 0.21897 | 0.0 | 20.30 Comm | 0.04423 | 0.04423 | 0.04423 | 0.0 | 4.10 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.08692 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 423260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423260 -3570.0617 -3570.0617 883.00731 -3838.2208 3281.041 3206.2017 -3570.0617 0 423300 -3570.0646 -3570.0646 -27.869581 -15.529004 -53.362456 -14.717285 -3570.0646 0 423400 -3570.0647 -3570.0647 -95.115093 -101.36841 -69.160415 -114.81645 -3570.0647 0 423500 -3570.0647 -3570.0647 0.9241958 1.0823419 1.0125423 0.67770322 -3570.0647 0 423600 -3570.0647 -3570.0647 0.14387293 -0.22924152 -2.0997343 2.7605946 -3570.0647 0 423700 -3570.0647 -3570.0647 0.72965255 0.62824456 0.95733921 0.60337387 -3570.0647 0 423800 -3570.0647 -3570.0647 -0.03279608 0.053771319 0.0057894902 -0.15794905 -3570.0647 0 423900 -3570.0647 -3570.0647 -0.084728313 -0.14466608 -0.075900242 -0.033618619 -3570.0647 0 424000 -3570.0647 -3570.0647 0.0049708026 -0.03401918 0.070435331 -0.021503743 -3570.0647 0 424100 -3570.0647 -3570.0647 0.00026340089 0.00029482455 0.00027417878 0.00022119935 -3570.0647 0 424200 -3570.0647 -3570.0647 1.3926536e-06 3.8621583e-06 2.614091e-06 -2.2982885e-06 -3570.0647 0 424300 -3570.0647 -3570.0647 2.0298388e-07 4.3254429e-07 -4.4750678e-07 6.2391412e-07 -3570.0647 0 424312 -3570.0647 -3570.0647 6.8304109e-07 1.3967096e-08 1.356386e-06 6.787702e-07 -3570.0647 0 Loop time of 1.68618 on 1 procs for 1052 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 = -3570.06168948 -3570.06469859 -3570.06469859 Force two-norm initial, final = 6.41199 1.61061e-09 Force max component initial, final = 4.05677 1.43353e-09 Final line search alpha, max atom move = 1 1.43353e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3046 | 1.3046 | 1.3046 | 0.0 | 77.37 Neigh | 0.15485 | 0.15485 | 0.15485 | 0.0 | 9.18 Comm | 0.064381 | 0.064381 | 0.064381 | 0.0 | 3.82 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.06 Other | | 0.161 | | | 9.55 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: 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 = 148 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 : 424312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424312 -3568.9936 -3568.9936 4922.7101 -4058.3285 4294.483 14531.976 -3568.9936 0 424400 -3569.0416 -3569.0416 56.293623 274.59724 -52.750858 -52.965513 -3569.0416 0 424500 -3569.042 -3569.042 -15.07143 -17.283142 -32.733485 4.8023364 -3569.042 0 424600 -3569.042 -3569.042 2.5301404 1.5720168 3.4576568 2.5607477 -3569.042 0 424700 -3569.042 -3569.042 -0.52134013 -0.63174675 -0.53079558 -0.40147805 -3569.042 0 424800 -3569.042 -3569.042 -2.1848389 -2.1200319 0.33168092 -4.7661656 -3569.042 0 424900 -3569.042 -3569.042 -0.25933269 -0.3619237 -0.30882137 -0.10725301 -3569.042 0 425000 -3569.042 -3569.042 -0.037292494 -0.03800402 0.091868738 -0.1657422 -3569.042 0 425100 -3569.042 -3569.042 0.0021262311 0.0029013453 0.0022287697 0.0012485784 -3569.042 0 425200 -3569.042 -3569.042 7.2297868e-05 2.0456022e-06 0.00013083833 8.4009677e-05 -3569.042 0 425201 -3569.042 -3569.042 -2.0732969e-05 -5.5562672e-05 5.1951881e-06 -1.1831423e-05 -3569.042 0 Loop time of 1.55787 on 1 procs for 889 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 = -3568.99364539 -3569.04204502 -3569.04204502 Force two-norm initial, final = 17.2293 6.42504e-08 Force max component initial, final = 15.36 5.87495e-08 Final line search alpha, max atom move = 1 5.87495e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 73.60 Neigh | 0.21642 | 0.21642 | 0.21642 | 0.0 | 13.89 Comm | 0.059409 | 0.059409 | 0.059409 | 0.0 | 3.81 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.06 Other | | 0.1343 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 206 Dangerous builds = 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 : 425201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425201 -3567.4187 -3567.4187 7488.6289 -4508.5852 4730.0388 22244.433 -3567.4187 0 425300 -3567.5252 -3567.5252 -65.12942 101.82794 -334.61699 37.400796 -3567.5252 0 425400 -3567.5258 -3567.5258 72.526726 73.413521 36.819275 107.34738 -3567.5258 0 425500 -3567.5258 -3567.5258 3.001549 -27.021547 -5.6499561 41.676151 -3567.5258 0 425600 -3567.5258 -3567.5258 -0.30604792 -0.89950207 -0.73635474 0.71771306 -3567.5258 0 425700 -3567.5258 -3567.5258 -0.44932704 1.5028948 2.3449618 -5.1958377 -3567.5258 0 425800 -3567.5258 -3567.5258 -0.12134965 -0.029826633 -0.2608939 -0.073328408 -3567.5258 0 425900 -3567.5258 -3567.5258 -0.0011067459 -0.0023165019 -0.00031552524 -0.00068821069 -3567.5258 0 426000 -3567.5258 -3567.5258 3.3804882e-07 2.0287307e-06 4.8186587e-06 -5.8332429e-06 -3567.5258 0 426066 -3567.5258 -3567.5258 1.8703257e-07 5.1756581e-07 5.4605331e-08 -1.1073423e-08 -3567.5258 0 Loop time of 1.54931 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 = -3567.41869099 -3567.52581912 -3567.52581912 Force two-norm initial, final = 25.5138 5.85552e-10 Force max component initial, final = 23.5164 5.47418e-10 Final line search alpha, max atom move = 1 5.47418e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 69.20 Neigh | 0.2809 | 0.2809 | 0.2809 | 0.0 | 18.13 Comm | 0.062937 | 0.062937 | 0.062937 | 0.0 | 4.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1324 | | | 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: 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 = 268 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 : 426066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426066 -3566.1914 -3566.1914 6429.3911 1492.3294 -563.5866 18359.43 -3566.1914 0 426100 -3566.2589 -3566.2589 166.90521 4492.758 -3286.639 -705.4034 -3566.2589 0 426200 -3566.2638 -3566.2638 -80.642979 -279.82484 -58.112109 96.008012 -3566.2638 0 426300 -3566.2639 -3566.2639 -54.685299 -33.742541 -68.551472 -61.761884 -3566.2639 0 426400 -3566.2639 -3566.2639 -21.252642 -10.541818 -47.499974 -5.7161338 -3566.2639 0 426500 -3566.2639 -3566.2639 -0.19592791 -0.32909695 -0.55135572 0.29266893 -3566.2639 0 426600 -3566.2639 -3566.2639 0.10293825 0.11518321 0.45584517 -0.26221363 -3566.2639 0 426700 -3566.2639 -3566.2639 0.13623283 0.27654168 0.002671659 0.12948517 -3566.2639 0 426800 -3566.2639 -3566.2639 0.0023471412 0.0041875727 -0.0061745984 0.0090284494 -3566.2639 0 426900 -3566.2639 -3566.2639 0.00011490409 0.00017156874 3.5437845e-05 0.00013770569 -3566.2639 0 427000 -3566.2639 -3566.2639 7.5914156e-07 4.3670371e-06 -1.3241236e-06 -7.6548883e-07 -3566.2639 0 427100 -3566.2639 -3566.2639 -5.7315979e-08 -4.3508886e-08 -7.6530784e-08 -5.1908269e-08 -3566.2639 0 427197 -3566.2639 -3566.2639 4.9202085e-08 6.904642e-08 1.9577088e-08 5.8982747e-08 -3566.2639 0 Loop time of 2.01018 on 1 procs for 1131 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 = -3566.19137948 -3566.26394202 -3566.26394202 Force two-norm initial, final = 20.3341 1.04874e-10 Force max component initial, final = 19.415 7.3035e-11 Final line search alpha, max atom move = 1 7.3035e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 72.16 Neigh | 0.29553 | 0.29553 | 0.29553 | 0.0 | 14.70 Comm | 0.079948 | 0.079948 | 0.079948 | 0.0 | 3.98 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.06 Other | | 0.1826 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 272 Dangerous builds = 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 : 427197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427197 -3564.2972 -3564.2972 9184.5719 -3829.5245 3978.0177 27405.223 -3564.2972 0 427200 -3564.3194 -3564.3194 10752.907 5308.3385 1149.8716 25800.51 -3564.3194 0 427300 -3564.4516 -3564.4516 -387.3641 -420.40822 -603.64187 -138.04222 -3564.4516 0 427400 -3564.4537 -3564.4537 -8.3388878 5.9879142 -11.260608 -19.743969 -3564.4537 0 427500 -3564.4538 -3564.4538 -50.483455 -35.020692 -78.484783 -37.94489 -3564.4538 0 427600 -3564.4538 -3564.4538 -0.030168841 -0.038352992 0.27946941 -0.33162294 -3564.4538 0 427700 -3564.4538 -3564.4538 -0.063973315 -0.34989543 -0.008282461 0.16625794 -3564.4538 0 427800 -3564.4538 -3564.4538 -0.0071139659 0.012325865 -0.031536577 -0.0021311853 -3564.4538 0 427900 -3564.4538 -3564.4538 -0.00033394819 -0.0004608794 5.2126575e-05 -0.00059309175 -3564.4538 0 428000 -3564.4538 -3564.4538 3.1382822e-06 5.243949e-06 2.985107e-06 1.1857907e-06 -3564.4538 0 428056 -3564.4538 -3564.4538 4.9244324e-09 -2.4002397e-07 2.8802065e-07 -3.322338e-08 -3564.4538 0 Loop time of 1.59854 on 1 procs for 859 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.29721549 -3564.45376683 -3564.45376683 Force two-norm initial, final = 30.8165 4.41584e-10 Force max component initial, final = 28.9884 3.04749e-10 Final line search alpha, max atom move = 1 3.04749e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 68.88 Neigh | 0.2936 | 0.2936 | 0.2936 | 0.0 | 18.37 Comm | 0.064504 | 0.064504 | 0.064504 | 0.0 | 4.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.06 Other | | 0.1382 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 269 Dangerous builds = 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 : 428056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428056 -3562.5757 -3562.5757 9143.1382 -3308.2426 3614.417 27123.24 -3562.5757 0 428100 -3562.7169 -3562.7169 -656.8425 -1016.0175 -2155.9368 1201.4268 -3562.7169 0 428200 -3562.723 -3562.723 -129.5387 -43.031438 -52.700331 -292.88433 -3562.723 0 428300 -3562.7231 -3562.7231 52.51528 47.613696 7.8040818 102.12806 -3562.7231 0 428400 -3562.7231 -3562.7231 -0.97901561 -12.621575 16.457828 -6.7732999 -3562.7231 0 428500 -3562.7231 -3562.7231 -0.72275169 -0.42655549 5.8638399 -7.6055394 -3562.7231 0 428600 -3562.7231 -3562.7231 -0.30482613 -0.29856241 -0.55409314 -0.061822825 -3562.7231 0 428700 -3562.7231 -3562.7231 -0.38125986 -0.65379588 -0.5276873 0.03770361 -3562.7231 0 428800 -3562.7231 -3562.7231 -0.02471343 -0.012587537 0.051401788 -0.11295454 -3562.7231 0 428900 -3562.7231 -3562.7231 -0.037318892 -0.14308394 -0.050509959 0.081637225 -3562.7231 0 429000 -3562.7231 -3562.7231 0.038950968 0.040870495 0.07719747 -0.0012150601 -3562.7231 0 429100 -3562.7231 -3562.7231 0.012566746 -0.0048409709 0.1052061 -0.062664888 -3562.7231 0 429200 -3562.7231 -3562.7231 -5.358495e-05 -0.0048321228 0.005978209 -0.0013068411 -3562.7231 0 429205 -3562.7231 -3562.7231 2.6034316e-05 0.0012958748 -0.0030995343 0.0018817624 -3562.7231 0 Loop time of 1.90545 on 1 procs for 1149 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 = -3562.57570328 -3562.72310742 -3562.72310742 Force two-norm initial, final = 30.3377 4.25924e-06 Force max component initial, final = 28.7008 3.28086e-06 Final line search alpha, max atom move = 1 3.28086e-06 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4359 | 1.4359 | 1.4359 | 0.0 | 75.36 Neigh | 0.22022 | 0.22022 | 0.22022 | 0.0 | 11.56 Comm | 0.072998 | 0.072998 | 0.072998 | 0.0 | 3.83 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.07 Other | | 0.1748 | | | 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: 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 = 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 : 429205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429205 -3561.0658 -3561.0658 7965.9209 -3162.9088 3053.0938 24007.578 -3561.0658 0 429300 -3561.1818 -3561.1818 -632.93698 -578.31638 -846.58197 -473.91259 -3561.1818 0 429400 -3561.1832 -3561.1832 -5.2017842 -9.8084396 -1.1762165 -4.6206965 -3561.1832 0 429500 -3561.1832 -3561.1832 -23.659458 -27.00772 -26.600725 -17.36993 -3561.1832 0 429600 -3561.1832 -3561.1832 -11.301368 -23.288662 -5.0679954 -5.5474455 -3561.1832 0 429700 -3561.1832 -3561.1832 -9.5198412 3.1097441 7.7159895 -39.385257 -3561.1832 0 429800 -3561.1832 -3561.1832 -0.091400184 -0.23681676 0.12843502 -0.16581881 -3561.1832 0 429900 -3561.1832 -3561.1832 0.00047877478 0.00049337025 0.00051975866 0.00042319544 -3561.1832 0 430000 -3561.1832 -3561.1832 5.0741858e-08 2.1194432e-07 -2.7954312e-07 2.1982438e-07 -3561.1832 0 430084 -3561.1832 -3561.1832 -1.2042332e-09 -2.4495554e-07 4.5879709e-07 -2.1745425e-07 -3561.1832 0 Loop time of 1.7353 on 1 procs for 879 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 = -3561.06577829 -3561.18322584 -3561.18322584 Force two-norm initial, final = 26.8796 5.99371e-10 Force max component initial, final = 25.4135 4.8581e-10 Final line search alpha, max atom move = 1 4.8581e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 70.63 Neigh | 0.3047 | 0.3047 | 0.3047 | 0.0 | 17.56 Comm | 0.063676 | 0.063676 | 0.063676 | 0.0 | 3.67 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.06 Other | | 0.1401 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 283 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 : 430084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430084 -3559.8081 -3559.8081 6785.8086 -2458.6388 2529.7197 20286.345 -3559.8081 0 430100 -3559.8814 -3559.8814 340.00276 4495.732 -4966.6002 1490.8764 -3559.8814 0 430200 -3559.8916 -3559.8916 -22.462362 105.22499 87.826579 -260.43865 -3559.8916 0 430300 -3559.8921 -3559.8921 -181.07782 -350.54656 -53.850178 -138.83673 -3559.8921 0 430400 -3559.8921 -3559.8921 1.1402711 1.4245259 0.48664675 1.5096408 -3559.8921 0 430500 -3559.8921 -3559.8921 0.089010166 0.24170365 0.022999634 0.0023272156 -3559.8921 0 430600 -3559.8921 -3559.8921 0.046080742 0.13685544 -0.021111407 0.022498196 -3559.8921 0 430700 -3559.8921 -3559.8921 0.044220545 0.30429989 -0.15068368 -0.020954576 -3559.8921 0 430800 -3559.8921 -3559.8921 0.5512362 0.49108129 0.64356088 0.51906642 -3559.8921 0 430900 -3559.8921 -3559.8921 -0.0070471446 -0.0057529271 -0.0091784322 -0.0062100744 -3559.8921 0 431000 -3559.8921 -3559.8921 -4.5766673e-05 -5.4607279e-05 -3.4045986e-05 -4.8646754e-05 -3559.8921 0 431100 -3559.8921 -3559.8921 -9.9630658e-07 1.5716106e-06 -1.1622126e-06 -3.3983178e-06 -3559.8921 0 431187 -3559.8921 -3559.8921 1.1670303e-08 -1.3685532e-07 -7.6413787e-09 1.7950761e-07 -3559.8921 0 Loop time of 1.78686 on 1 procs for 1103 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.80813193 -3559.89208546 -3559.89208546 Force two-norm initial, final = 22.6691 2.42237e-10 Force max component initial, final = 21.4817 1.90082e-10 Final line search alpha, max atom move = 1 1.90082e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 76.37 Neigh | 0.18668 | 0.18668 | 0.18668 | 0.0 | 10.45 Comm | 0.068073 | 0.068073 | 0.068073 | 0.0 | 3.81 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.166 | | | 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: 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 = 173 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 : 431187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431187 -3558.8232 -3558.8232 5259.9779 -2089.0644 1916.3696 15952.628 -3558.8232 0 431200 -3558.8655 -3558.8655 818.88185 539.94245 908.75345 1007.9496 -3558.8655 0 431300 -3558.8755 -3558.8755 53.664327 102.48457 -258.2266 316.73502 -3558.8755 0 431400 -3558.8756 -3558.8756 -10.300028 9.3127896 -40.088429 -0.12444344 -3558.8756 0 431500 -3558.8756 -3558.8756 -2.6964395 -14.622349 7.6406096 -1.1075794 -3558.8756 0 431600 -3558.8756 -3558.8756 -0.0037084129 0.42116957 0.63871699 -1.0710118 -3558.8756 0 431694 -3558.8756 -3558.8756 -0.43369176 -0.55365059 -0.45948462 -0.28794006 -3558.8756 0 Loop time of 1.01255 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.82322016 -3558.87563776 -3558.87563776 Force two-norm initial, final = 17.8336 0.000933475 Force max component initial, final = 16.8977 0.000586611 Final line search alpha, max atom move = 1 0.000586611 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65236 | 0.65236 | 0.65236 | 0.0 | 64.43 Neigh | 0.23596 | 0.23596 | 0.23596 | 0.0 | 23.30 Comm | 0.042035 | 0.042035 | 0.042035 | 0.0 | 4.15 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.08149 | | | 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: 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 = 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 : 431694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431694 -3558.1159 -3558.1159 3765.5666 -1619.7821 1386.1369 11530.345 -3558.1159 0 431700 -3558.1337 -3558.1337 -754.50755 -1132.5646 771.20276 -1902.1608 -3558.1337 0 431800 -3558.1431 -3558.1431 27.251139 -6.3267891 70.762513 17.317692 -3558.1431 0 431900 -3558.1433 -3558.1433 4.6107243 -6.4691672 20.90635 -0.60500981 -3558.1433 0 432000 -3558.1433 -3558.1433 1.5053967 -1.3825193 6.6850031 -0.78629367 -3558.1433 0 432100 -3558.1433 -3558.1433 0.65262462 1.2173255 1.1905215 -0.44997312 -3558.1433 0 432200 -3558.1433 -3558.1433 0.43049144 0.33675095 0.92448258 0.03024079 -3558.1433 0 432233 -3558.1433 -3558.1433 -1.0454299 -0.88312023 -1.1485011 -1.1046684 -3558.1433 0 Loop time of 1.00753 on 1 procs for 539 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 = -3558.11591674 -3558.1433371 -3558.1433371 Force two-norm initial, final = 12.8959 0.0022477 Force max component initial, final = 12.2164 0.00121702 Final line search alpha, max atom move = 1 0.00121702 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67616 | 0.67616 | 0.67616 | 0.0 | 67.11 Neigh | 0.20514 | 0.20514 | 0.20514 | 0.0 | 20.36 Comm | 0.041142 | 0.041142 | 0.041142 | 0.0 | 4.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.06 Other | | 0.08437 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432233 -3557.6894 -3557.6894 2430.5642 -777.97028 844.8781 7224.7849 -3557.6894 0 432300 -3557.6995 -3557.6995 114.30604 -266.57358 313.93318 295.55853 -3557.6995 0 432400 -3557.6998 -3557.6998 -15.972812 -16.193639 -18.561971 -13.162825 -3557.6998 0 432500 -3557.6998 -3557.6998 0.060344142 -0.58519041 0.8279669 -0.061744059 -3557.6998 0 432600 -3557.6998 -3557.6998 -0.21745389 1.2801487 -1.9680701 0.035559708 -3557.6998 0 432700 -3557.6998 -3557.6998 0.33420384 0.5475148 0.21037896 0.24471777 -3557.6998 0 432800 -3557.6998 -3557.6998 -0.090855962 -0.26336293 -0.022253016 0.01304806 -3557.6998 0 432900 -3557.6998 -3557.6998 -0.023910626 0.15317674 -0.08802212 -0.1368865 -3557.6998 0 433000 -3557.6998 -3557.6998 0.013965175 0.0045632744 0.020149211 0.017183038 -3557.6998 0 433100 -3557.6998 -3557.6998 4.6936895e-05 0.0010744054 -0.00057851471 -0.00035508001 -3557.6998 0 433200 -3557.6998 -3557.6998 1.6818854e-06 9.6664417e-07 -1.9383786e-05 2.3462799e-05 -3557.6998 0 433300 -3557.6998 -3557.6998 1.0073971e-07 1.7623135e-07 -3.1452404e-07 4.4051184e-07 -3557.6998 0 433321 -3557.6998 -3557.6998 -1.438245e-07 -2.0278452e-07 5.4913583e-08 -2.8360256e-07 -3557.6998 0 Loop time of 2.05177 on 1 procs for 1088 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 = -3557.68942917 -3557.6998216 -3557.6998216 Force two-norm initial, final = 8.02846 3.99595e-10 Force max component initial, final = 7.65597 3.00528e-10 Final line search alpha, max atom move = 1 3.00528e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 77.68 Neigh | 0.18828 | 0.18828 | 0.18828 | 0.0 | 9.18 Comm | 0.085515 | 0.085515 | 0.085515 | 0.0 | 4.17 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.06 Other | | 0.1828 | | | 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: 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 = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433321 -3557.5429 -3557.5429 821.65271 -333.44247 340.64961 2457.751 -3557.5429 0 433400 -3557.5442 -3557.5442 -16.18197 -13.890932 -20.740219 -13.914758 -3557.5442 0 433500 -3557.5442 -3557.5442 3.2097479 5.4057821 1.1721236 3.0513381 -3557.5442 0 433600 -3557.5442 -3557.5442 0.40305454 -0.22658399 1.2260175 0.20973013 -3557.5442 0 433700 -3557.5442 -3557.5442 0.14991291 0.062079825 0.72557097 -0.33791207 -3557.5442 0 433800 -3557.5442 -3557.5442 0.33029657 0.15452677 0.16209706 0.67426586 -3557.5442 0 433900 -3557.5442 -3557.5442 0.026535571 -0.036046957 -0.078510592 0.19416426 -3557.5442 0 433996 -3557.5442 -3557.5442 0.029982525 0.050763053 -0.0055887013 0.044773225 -3557.5442 0 Loop time of 1.39646 on 1 procs for 675 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 = -3557.54291257 -3557.54419828 -3557.54419828 Force two-norm initial, final = 2.75231 9.12317e-05 Force max component initial, final = 2.60473 5.38012e-05 Final line search alpha, max atom move = 1 5.38012e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99753 | 0.99753 | 0.99753 | 0.0 | 71.43 Neigh | 0.20175 | 0.20175 | 0.20175 | 0.0 | 14.45 Comm | 0.044463 | 0.044463 | 0.044463 | 0.0 | 3.18 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.1518 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 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 : 433996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433996 -3557.6745 -3557.6745 -778.5376 195.04257 -341.06555 -2189.5898 -3557.6745 0 434000 -3557.675 -3557.675 -347.53154 80.376198 1018.2099 -2141.1807 -3557.675 0 434100 -3557.6754 -3557.6754 12.315163 85.582957 -7.7308275 -40.90664 -3557.6754 0 434200 -3557.6754 -3557.6754 4.3757031 3.8906153 6.497121 2.7393729 -3557.6754 0 434300 -3557.6754 -3557.6754 0.17229214 0.72480223 -0.25154686 0.043621053 -3557.6754 0 434400 -3557.6754 -3557.6754 -0.0025536024 0.0013889194 -0.002598975 -0.0064507518 -3557.6754 0 434500 -3557.6754 -3557.6754 3.147237e-05 -1.1569162e-05 4.6518988e-05 5.9467284e-05 -3557.6754 0 434600 -3557.6754 -3557.6754 -1.8980495e-06 -1.4768716e-05 1.664254e-06 7.4103139e-06 -3557.6754 0 434628 -3557.6754 -3557.6754 4.0875348e-07 -6.5605495e-07 7.0989663e-07 1.1724188e-06 -3557.6754 0 Loop time of 1.29557 on 1 procs for 632 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 = -3557.67449556 -3557.67539857 -3557.67539857 Force two-norm initial, final = 2.43029 1.63271e-09 Force max component initial, final = 2.32062 1.24258e-09 Final line search alpha, max atom move = 1 1.24258e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91357 | 0.91357 | 0.91357 | 0.0 | 70.52 Neigh | 0.17355 | 0.17355 | 0.17355 | 0.0 | 13.40 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 3.18 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1663 | | | 12.84 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: 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 = 143 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 : 434628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434628 -3558.0852 -3558.0852 -2094.8387 920.41111 -749.04709 -6455.8802 -3558.0852 0 434700 -3558.0937 -3558.0937 91.531061 704.77734 -66.387569 -363.79659 -3558.0937 0 434800 -3558.0939 -3558.0939 -3.7213958 55.925526 -35.018112 -32.071601 -3558.0939 0 434900 -3558.0939 -3558.0939 -4.6658572 -7.2520975 -2.3842084 -4.3612657 -3558.0939 0 435000 -3558.0939 -3558.0939 -0.1595292 -0.12615609 -0.031773611 -0.32065791 -3558.0939 0 435100 -3558.0939 -3558.0939 0.84908651 1.0099011 0.67491534 0.86244308 -3558.0939 0 435200 -3558.0939 -3558.0939 0.0041938032 -0.011070339 0.012754685 0.010897064 -3558.0939 0 435300 -3558.0939 -3558.0939 -6.3618924e-05 2.9224904e-05 -0.00054386081 0.00032377913 -3558.0939 0 435400 -3558.0939 -3558.0939 7.1132694e-08 3.2307319e-08 -2.9441265e-08 2.1053203e-07 -3558.0939 0 435411 -3558.0939 -3558.0939 2.4294035e-07 3.8448042e-07 -1.5210613e-08 3.5955124e-07 -3558.0939 0 Loop time of 1.42376 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.08518508 -3558.09391375 -3558.09391375 Force two-norm initial, final = 7.20138 6.09413e-10 Force max component initial, final = 6.84198 4.07426e-10 Final line search alpha, max atom move = 1 4.07426e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 71.01 Neigh | 0.23303 | 0.23303 | 0.23303 | 0.0 | 16.37 Comm | 0.055726 | 0.055726 | 0.055726 | 0.0 | 3.91 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1229 | | | 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: 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 = 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 : 435411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435411 -3558.7756 -3558.7756 -3365.094 1409.9796 -1195.0729 -10310.189 -3558.7756 0 435500 -3558.7994 -3558.7994 42.894365 44.533419 55.680009 28.469667 -3558.7994 0 435600 -3558.7996 -3558.7996 -61.004094 -33.285424 -95.955267 -53.771593 -3558.7996 0 435700 -3558.7996 -3558.7996 -2.0016414 -7.8662536 3.9106794 -2.0493501 -3558.7996 0 435800 -3558.7996 -3558.7996 5.3172987 1.2545769 11.688884 3.0084357 -3558.7996 0 435900 -3558.7996 -3558.7996 -0.058797818 0.13666416 -1.9398005 1.6267429 -3558.7996 0 436000 -3558.7996 -3558.7996 -0.063661919 -0.083640543 -0.0071802369 -0.10016498 -3558.7996 0 436100 -3558.7996 -3558.7996 -0.0089389897 0.066881443 0.0015811896 -0.095279601 -3558.7996 0 436200 -3558.7996 -3558.7996 -0.0039874555 -0.0028112551 -0.0001658181 -0.0089852934 -3558.7996 0 436300 -3558.7996 -3558.7996 6.3787193e-07 2.0219071e-06 2.852057e-06 -2.9603483e-06 -3558.7996 0 436400 -3558.7996 -3558.7996 1.7857106e-08 8.1764782e-08 1.6344182e-08 -4.4537646e-08 -3558.7996 0 436406 -3558.7996 -3558.7996 1.188501e-07 6.7415253e-08 1.6374891e-07 1.2538613e-07 -3558.7996 0 Loop time of 1.77351 on 1 procs for 995 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 = -3558.77557232 -3558.79962952 -3558.79962952 Force two-norm initial, final = 11.5229 2.527e-10 Force max component initial, final = 10.9257 1.73498e-10 Final line search alpha, max atom move = 1 1.73498e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 74.22 Neigh | 0.22971 | 0.22971 | 0.22971 | 0.0 | 12.95 Comm | 0.066104 | 0.066104 | 0.066104 | 0.0 | 3.73 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.06 Other | | 0.16 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 436406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436406 -3559.7428 -3559.7428 -4733.9483 1729.9518 -1706.963 -14224.834 -3559.7428 0 436500 -3559.789 -3559.789 -31.221072 -9.8726148 -203.56251 119.77191 -3559.789 0 436600 -3559.7895 -3559.7895 -13.217612 45.028583 -34.248845 -50.432573 -3559.7895 0 436700 -3559.7895 -3559.7895 -0.62598487 13.240421 -10.939957 -4.178418 -3559.7895 0 436800 -3559.7895 -3559.7895 -0.087229066 -0.38900088 0.05082119 0.076492491 -3559.7895 0 436900 -3559.7895 -3559.7895 1.245926 0.31099364 2.6222708 0.80451372 -3559.7895 0 437000 -3559.7895 -3559.7895 0.86572932 0.38611566 0.05765794 2.1534143 -3559.7895 0 437100 -3559.7895 -3559.7895 -0.13297768 0.085719544 -0.16719494 -0.31745766 -3559.7895 0 437200 -3559.7895 -3559.7895 0.00041143947 -0.00028181451 0.00059231017 0.00092382275 -3559.7895 0 437300 -3559.7895 -3559.7895 4.9138478e-05 4.9414513e-05 3.8454721e-05 5.9546199e-05 -3559.7895 0 437365 -3559.7895 -3559.7895 1.2968289e-07 3.6378112e-07 -3.2246283e-08 5.7513817e-08 -3559.7895 0 Loop time of 1.8468 on 1 procs for 959 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 = -3559.74279017 -3559.78946476 -3559.78946476 Force two-norm initial, final = 15.8779 2.61753e-09 Force max component initial, final = 15.0715 8.26285e-10 Final line search alpha, max atom move = 1 8.26285e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 70.63 Neigh | 0.31026 | 0.31026 | 0.31026 | 0.0 | 16.80 Comm | 0.065852 | 0.065852 | 0.065852 | 0.0 | 3.57 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 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: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 202 Dangerous builds = 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 : 437365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437365 -3560.9822 -3560.9822 -5821.2349 2222.416 -2058.3443 -17627.776 -3560.9822 0 437400 -3561.0511 -3561.0511 -300.91334 -660.93649 -539.16625 297.36271 -3561.0511 0 437500 -3561.0562 -3561.0562 -16.621327 -19.528494 -3.587865 -26.747622 -3561.0562 0 437600 -3561.0562 -3561.0562 1.0916966 6.3703817 0.11594029 -3.2112321 -3561.0562 0 437700 -3561.0562 -3561.0562 0.3780823 -0.83615099 3.171869 -1.2014711 -3561.0562 0 437800 -3561.0562 -3561.0562 3.2808731 5.6573703 -1.0582369 5.243486 -3561.0562 0 437900 -3561.0562 -3561.0562 -0.014182241 -0.06479523 -0.02753678 0.049785287 -3561.0562 0 438000 -3561.0562 -3561.0562 -0.011404434 -0.0075460649 0.013779093 -0.040446331 -3561.0562 0 438100 -3561.0562 -3561.0562 -0.00057737015 -0.0010685025 0.00019703392 -0.00086064185 -3561.0562 0 438200 -3561.0562 -3561.0562 -4.7125737e-06 -6.6826463e-06 -4.7943974e-06 -2.6606775e-06 -3561.0562 0 438300 -3561.0562 -3561.0562 6.1587086e-07 1.0035197e-06 4.9837151e-08 7.9425573e-07 -3561.0562 0 438342 -3561.0562 -3561.0562 -4.7841345e-09 -2.814566e-08 -8.7183859e-08 1.0097712e-07 -3561.0562 0 Loop time of 2.03464 on 1 procs for 977 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 = -3560.98216334 -3561.05622001 -3561.05622001 Force two-norm initial, final = 19.6951 1.71594e-10 Force max component initial, final = 18.6726 1.06964e-10 Final line search alpha, max atom move = 1 1.06964e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 72.15 Neigh | 0.2811 | 0.2811 | 0.2811 | 0.0 | 13.82 Comm | 0.09102 | 0.09102 | 0.09102 | 0.0 | 4.47 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.05 Other | | 0.1931 | | | 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: 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 = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438342 -3562.4716 -3562.4716 -6775.1049 2733.9941 -2411.7766 -20647.532 -3562.4716 0 438400 -3562.5727 -3562.5727 -1232.6328 -3409.5023 964.16272 -1252.5588 -3562.5727 0 438500 -3562.5753 -3562.5753 10.179213 6.2083524 14.288868 10.04042 -3562.5753 0 438600 -3562.5753 -3562.5753 -178.88612 -205.29712 -106.3021 -225.05915 -3562.5753 0 438700 -3562.5753 -3562.5753 10.65512 26.408834 9.4579901 -3.9014644 -3562.5753 0 438800 -3562.5753 -3562.5753 -18.764755 -5.6325734 -48.499002 -2.162689 -3562.5753 0 438900 -3562.5753 -3562.5753 -2.1735588 0.20955409 -0.89951018 -5.8307202 -3562.5753 0 439000 -3562.5753 -3562.5753 -0.044169096 -0.11672712 0.045974873 -0.061755046 -3562.5753 0 439100 -3562.5753 -3562.5753 0.10930378 0.10066402 0.11625997 0.11098735 -3562.5753 0 439200 -3562.5753 -3562.5753 3.2205706e-06 3.2515088e-05 1.3031375e-05 -3.5884751e-05 -3562.5753 0 439300 -3562.5753 -3562.5753 -1.1752148e-07 4.7794368e-07 -3.0283732e-06 2.1978651e-06 -3562.5753 0 439330 -3562.5753 -3562.5753 2.5441193e-07 1.9432534e-07 4.9820314e-07 7.070731e-08 -3562.5753 0 Loop time of 1.91114 on 1 procs for 988 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.47163754 -3562.57530748 -3562.57530748 Force two-norm initial, final = 23.0906 6.20358e-10 Force max component initial, final = 21.865 5.27424e-10 Final line search alpha, max atom move = 1 5.27424e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3307 | 1.3307 | 1.3307 | 0.0 | 69.63 Neigh | 0.33308 | 0.33308 | 0.33308 | 0.0 | 17.43 Comm | 0.080196 | 0.080196 | 0.080196 | 0.0 | 4.20 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.06 Other | | 0.1659 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 260 Dangerous builds = 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 : 439330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439330 -3564.1622 -3564.1622 -7725.0776 2900.8678 -3014.3594 -23061.741 -3564.1622 0 439400 -3564.2911 -3564.2911 -300.30503 -42.550414 -715.72219 -142.64248 -3564.2911 0 439500 -3564.2927 -3564.2927 3.8283554 0.6002908 -3.2128345 14.09761 -3564.2927 0 439600 -3564.2927 -3564.2927 -0.10597759 -9.6205542 8.4759857 0.82663567 -3564.2927 0 439700 -3564.2927 -3564.2927 -0.35647949 0.032562633 8.9791677 -10.081169 -3564.2927 0 439800 -3564.2927 -3564.2927 -1.5884352 -1.0347502 0.06409909 -3.7946544 -3564.2927 0 439862 -3564.2927 -3564.2927 0.014345026 0.18653438 0.077358437 -0.22085774 -3564.2927 0 Loop time of 1.07269 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.16219058 -3564.29273726 -3564.29273726 Force two-norm initial, final = 25.8018 0.000346587 Force max component initial, final = 24.4134 0.000233812 Final line search alpha, max atom move = 1 0.000233812 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67559 | 0.67559 | 0.67559 | 0.0 | 62.98 Neigh | 0.26805 | 0.26805 | 0.26805 | 0.0 | 24.99 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 4.20 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.05 Other | | 0.08331 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 242 Dangerous builds = 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 : 439862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439862 -3565.9628 -3565.9628 -8057.607 3048.7929 -3389.4264 -23832.188 -3565.9628 0 439900 -3566.0966 -3566.0966 -330.79013 -52.756286 -281.98812 -657.626 -3566.0966 0 440000 -3566.1043 -3566.1043 43.348615 -384.98709 -147.55507 662.58801 -3566.1043 0 440100 -3566.1046 -3566.1046 -35.995526 -1.1372247 -57.873624 -48.97573 -3566.1046 0 440200 -3566.1046 -3566.1046 6.3533338 51.487999 -32.028157 -0.39984094 -3566.1046 0 440300 -3566.1046 -3566.1046 -0.53224787 -1.5496446 -0.32862082 0.28152178 -3566.1046 0 440400 -3566.1046 -3566.1046 -0.51056147 -0.33296287 -1.9800893 0.78136771 -3566.1046 0 440500 -3566.1046 -3566.1046 0.22535044 0.18174713 0.2432665 0.25103769 -3566.1046 0 440600 -3566.1046 -3566.1046 -9.5903792e-05 -0.0019524456 0.0016110977 5.3636456e-05 -3566.1046 0 440700 -3566.1046 -3566.1046 -7.5224062e-09 1.634362e-07 -1.1583196e-07 -7.0171458e-08 -3566.1046 0 440736 -3566.1046 -3566.1046 1.9222191e-07 4.2213225e-07 6.7389403e-08 8.7144069e-08 -3566.1046 0 Loop time of 1.57302 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.96276286 -3566.10464034 -3566.10464034 Force two-norm initial, final = 26.7202 4.6733e-10 Force max component initial, final = 25.2195 4.46478e-10 Final line search alpha, max atom move = 1 4.46478e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 69.06 Neigh | 0.2917 | 0.2917 | 0.2917 | 0.0 | 18.54 Comm | 0.063808 | 0.063808 | 0.063808 | 0.0 | 4.06 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.07 Other | | 0.13 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 273 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 : 440736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440736 -3567.7005 -3567.7005 -7531.2408 3194.2585 -3483.699 -22304.282 -3567.7005 0 440800 -3567.8236 -3567.8236 213.73051 49.802967 401.24584 190.14273 -3567.8236 0 440900 -3567.827 -3567.827 -45.051578 7.4553909 -109.20848 -33.401645 -3567.827 0 441000 -3567.8272 -3567.8272 -10.729312 -14.080875 -16.821132 -1.2859277 -3567.8272 0 441100 -3567.8272 -3567.8272 -4.0068459 -1.2394726 -5.6646004 -5.1164646 -3567.8272 0 441200 -3567.8272 -3567.8272 -1.0969816 -1.5019487 0.81139519 -2.6003912 -3567.8272 0 441300 -3567.8272 -3567.8272 -7.5918023 -7.5356361 -5.8696581 -9.3701126 -3567.8272 0 441398 -3567.8272 -3567.8272 0.036591891 0.058855051 -0.0037400043 0.054660627 -3567.8272 0 Loop time of 1.36012 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.70047907 -3567.82716482 -3567.82716482 Force two-norm initial, final = 25.1202 8.73689e-05 Force max component initial, final = 23.5937 6.22263e-05 Final line search alpha, max atom move = 1 6.22263e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86718 | 0.86718 | 0.86718 | 0.0 | 63.76 Neigh | 0.32735 | 0.32735 | 0.32735 | 0.0 | 24.07 Comm | 0.057012 | 0.057012 | 0.057012 | 0.0 | 4.19 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.1077 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 302 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 : 441398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441398 -3569.1141 -3569.1141 -6188.1597 2954.3319 -3465.1389 -18053.672 -3569.1141 0 441400 -3569.1189 -3569.1189 -2847.5941 -4783.0022 -3779.5396 19.75937 -3569.1189 0 441500 -3569.1943 -3569.1943 632.07782 1211.1762 262.14888 422.90844 -3569.1943 0 441600 -3569.1953 -3569.1953 4.7496553 28.890385 56.512764 -71.154182 -3569.1953 0 441700 -3569.1953 -3569.1953 -1.0812446 2.5747743 -1.9001285 -3.9183795 -3569.1953 0 441800 -3569.1953 -3569.1953 -4.4599125 -0.28333987 -10.120909 -2.9754882 -3569.1953 0 441900 -3569.1953 -3569.1953 -0.60899981 -0.25903202 -0.29042871 -1.2775387 -3569.1953 0 442000 -3569.1953 -3569.1953 0.12372326 0.15187919 -0.064133038 0.28342363 -3569.1953 0 442100 -3569.1953 -3569.1953 0.010629575 -0.0068317761 0.01189195 0.026828553 -3569.1953 0 442200 -3569.1953 -3569.1953 0.00023305623 0.00030921343 0.00026940255 0.00012055271 -3569.1953 0 442300 -3569.1953 -3569.1953 2.666643e-06 -9.5262471e-06 3.0357756e-05 -1.283158e-05 -3569.1953 0 442301 -3569.1953 -3569.1953 -1.0031114e-06 -1.2083362e-06 -1.0037892e-06 -7.9720894e-07 -3569.1953 0 Loop time of 1.62931 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.11406277 -3569.1952694 -3569.1952694 Force two-norm initial, final = 20.4855 4.0513e-09 Force max component initial, final = 19.0908 1.2772e-09 Final line search alpha, max atom move = 1 1.2772e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 73.38 Neigh | 0.22224 | 0.22224 | 0.22224 | 0.0 | 13.64 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 3.86 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1472 | | | 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: 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 = 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 : 442301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442301 -3569.8755 -3569.8755 -3174.0197 2748.317 -2909.0587 -9361.3173 -3569.8755 0 442400 -3569.8976 -3569.8976 -212.97478 -576.90117 267.00125 -329.02443 -3569.8976 0 442500 -3569.8977 -3569.8977 1.5832751 1.1168105 0.061085574 3.5719294 -3569.8977 0 442600 -3569.8977 -3569.8977 -0.50668814 -2.0833258 1.1606069 -0.59734556 -3569.8977 0 442700 -3569.8977 -3569.8977 0.079720046 0.14939639 -0.041380259 0.131144 -3569.8977 0 442800 -3569.8977 -3569.8977 -0.038929393 0.056608112 -0.11386523 -0.059531061 -3569.8977 0 442900 -3569.8977 -3569.8977 -0.11174966 -0.038417839 -0.20189793 -0.094933204 -3569.8977 0 443000 -3569.8977 -3569.8977 -0.027044761 -0.068926012 -0.018420074 0.0062118019 -3569.8977 0 443100 -3569.8977 -3569.8977 -0.0018808699 -0.0030277256 0.0099078647 -0.012522749 -3569.8977 0 443200 -3569.8977 -3569.8977 -0.00013746421 0.00022776286 4.644011e-05 -0.00068659562 -3569.8977 0 443300 -3569.8977 -3569.8977 -0.000186262 -0.00020160121 -0.00015972755 -0.00019745725 -3569.8977 0 443400 -3569.8977 -3569.8977 -1.784284e-06 7.2538453e-06 -1.0823185e-05 -1.7835124e-06 -3569.8977 0 443500 -3569.8977 -3569.8977 -8.3999048e-08 -1.1142485e-07 3.4592583e-08 -1.7516488e-07 -3569.8977 0 443555 -3569.8977 -3569.8977 9.3618425e-08 -3.7557919e-08 1.0727517e-07 2.1113802e-07 -3569.8977 0 Loop time of 2.08575 on 1 procs for 1254 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 = -3569.87554185 -3569.8977281 -3569.8977281 Force two-norm initial, final = 11.1747 2.596e-10 Force max component initial, final = 9.89641 2.23215e-10 Final line search alpha, max atom move = 1 2.23215e-10 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6188 | 1.6188 | 1.6188 | 0.0 | 77.61 Neigh | 0.19349 | 0.19349 | 0.19349 | 0.0 | 9.28 Comm | 0.077003 | 0.077003 | 0.077003 | 0.0 | 3.69 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.07 Other | | 0.1948 | | | 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: 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 = 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 : 443555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443555 -3569.7051 -3569.7051 1023.1114 2321.1743 -1804.2632 2552.4231 -3569.7051 0 443600 -3569.7066 -3569.7066 24.215646 3.3542033 -15.543408 84.836144 -3569.7066 0 443700 -3569.7067 -3569.7067 -1.9185173 4.0819549 0.85369679 -10.691204 -3569.7067 0 443800 -3569.7067 -3569.7067 1.5669766 -1.2091273 0.9473015 4.9627555 -3569.7067 0 443900 -3569.7067 -3569.7067 -0.39781378 0.046878022 -0.97222099 -0.26809836 -3569.7067 0 444000 -3569.7067 -3569.7067 -0.018401295 -0.062814206 0.02703735 -0.019427029 -3569.7067 0 444100 -3569.7067 -3569.7067 -0.012509803 -0.081204109 0.03150232 0.012172379 -3569.7067 0 444152 -3569.7067 -3569.7067 -0.0066627817 -0.0062802848 0.0042146865 -0.017922747 -3569.7067 0 Loop time of 1.05112 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.70514561 -3569.70669819 -3569.70669819 Force two-norm initial, final = 4.18979 4.09111e-05 Force max component initial, final = 2.69796 1.89446e-05 Final line search alpha, max atom move = 1 1.89446e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76714 | 0.76714 | 0.76714 | 0.0 | 72.98 Neigh | 0.14991 | 0.14991 | 0.14991 | 0.0 | 14.26 Comm | 0.040791 | 0.040791 | 0.040791 | 0.0 | 3.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.0924 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 140 Dangerous builds = 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 : 444152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444152 -3568.5582 -3568.5582 5358.3396 1358.8864 -635.43207 15351.565 -3568.5582 0 444200 -3568.6083 -3568.6083 -129.19634 934.86268 -1404.09 81.638261 -3568.6083 0 444300 -3568.6112 -3568.6112 -43.659397 -39.402379 -60.519431 -31.056381 -3568.6112 0 444400 -3568.6113 -3568.6113 23.870507 -5.0270032 49.778945 26.859578 -3568.6113 0 444500 -3568.6114 -3568.6114 -3.3663845 11.172365 12.238132 -33.50965 -3568.6114 0 444600 -3568.6114 -3568.6114 -0.37408158 -0.59529519 0.070926743 -0.59787629 -3568.6114 0 444700 -3568.6114 -3568.6114 0.086291039 0.096980371 0.10812048 0.05377227 -3568.6114 0 444800 -3568.6114 -3568.6114 8.865659e-05 0.0010807665 3.3969229e-05 -0.00084876597 -3568.6114 0 444900 -3568.6114 -3568.6114 0.00010423487 0.00012013417 7.469128e-05 0.00011787916 -3568.6114 0 444956 -3568.6114 -3568.6114 1.7704897e-07 3.794748e-07 3.6359627e-07 -2.1192416e-07 -3568.6114 0 Loop time of 1.45142 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 = -3568.55823986 -3568.61135571 -3568.61135571 Force two-norm initial, final = 17.0353 8.59191e-10 Force max component initial, final = 16.2275 4.01229e-10 Final line search alpha, max atom move = 1 4.01229e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 69.49 Neigh | 0.26322 | 0.26322 | 0.26322 | 0.0 | 18.14 Comm | 0.057931 | 0.057931 | 0.057931 | 0.0 | 3.99 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.1207 | | | 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: 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 = 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 : 444956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444956 -3566.6852 -3566.6852 8985.6513 335.79639 512.69912 26108.458 -3566.6852 0 445000 -3566.8259 -3566.8259 154.51284 2943.3031 731.8112 -3211.5758 -3566.8259 0 445100 -3566.8317 -3566.8317 -454.9371 298.74348 -143.22085 -1520.3339 -3566.8317 0 445200 -3566.8323 -3566.8323 0.16087162 -0.091626455 3.2872649 -2.7130235 -3566.8323 0 445300 -3566.8324 -3566.8324 3.7222954 -0.86095106 7.1104142 4.917423 -3566.8324 0 445400 -3566.8324 -3566.8324 1.3480638 4.3479156 4.0282552 -4.3319793 -3566.8324 0 445500 -3566.8324 -3566.8324 0.11025717 4.5052134 -2.4626928 -1.7117491 -3566.8324 0 445600 -3566.8324 -3566.8324 -0.53967073 -1.144576 -0.22315267 -0.25128355 -3566.8324 0 445700 -3566.8324 -3566.8324 -0.013014954 -0.028000136 0.0013262643 -0.012370991 -3566.8324 0 445800 -3566.8324 -3566.8324 -1.4599566e-06 2.7842337e-06 9.5128202e-06 -1.6676924e-05 -3566.8324 0 445900 -3566.8324 -3566.8324 6.7568935e-08 1.9690377e-07 -1.0078532e-07 1.0658836e-07 -3566.8324 0 445910 -3566.8324 -3566.8324 2.6327626e-08 1.4949117e-07 -6.1087061e-08 -9.4212272e-09 -3566.8324 0 Loop time of 1.81065 on 1 procs for 954 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 = -3566.68520231 -3566.83236078 -3566.83236078 Force two-norm initial, final = 28.851 1.81419e-10 Force max component initial, final = 27.604 1.58127e-10 Final line search alpha, max atom move = 1 1.58127e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.29 | 1.29 | 1.29 | 0.0 | 71.25 Neigh | 0.28452 | 0.28452 | 0.28452 | 0.0 | 15.71 Comm | 0.067893 | 0.067893 | 0.067893 | 0.0 | 3.75 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.06 Other | | 0.1669 | | | 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: 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 = 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 : 445910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445910 -3564.4683 -3564.4683 10970.873 -977.61913 1211.7765 32678.462 -3564.4683 0 446000 -3564.685 -3564.685 -39.430595 107.72693 339.55003 -565.56874 -3564.685 0 446100 -3564.6882 -3564.6882 4.5156883 10.590481 24.28827 -21.331686 -3564.6882 0 446200 -3564.6884 -3564.6884 2.0325131 27.450526 20.386153 -41.73914 -3564.6884 0 446300 -3564.6884 -3564.6884 -7.2286268 19.228676 -5.9661612 -34.948395 -3564.6884 0 446400 -3564.6884 -3564.6884 2.5603761 1.8282503 3.1538259 2.6990521 -3564.6884 0 446500 -3564.6884 -3564.6884 0.068186779 0.14029688 -0.17107299 0.23533644 -3564.6884 0 446600 -3564.6884 -3564.6884 0.0044366629 -0.0093933492 -0.0079795905 0.030682928 -3564.6884 0 446700 -3564.6884 -3564.6884 -5.6983233e-06 -1.4764084e-05 -1.0204875e-05 7.873989e-06 -3564.6884 0 446781 -3564.6884 -3564.6884 1.5698751e-07 2.955978e-07 4.1860964e-08 1.3350375e-07 -3564.6884 0 Loop time of 1.59053 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.46830863 -3564.6883821 -3564.6883821 Force two-norm initial, final = 36.1242 5.70971e-10 Force max component initial, final = 34.5627 3.1282e-10 Final line search alpha, max atom move = 1 3.1282e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 69.59 Neigh | 0.28533 | 0.28533 | 0.28533 | 0.0 | 17.94 Comm | 0.063544 | 0.063544 | 0.063544 | 0.0 | 4.00 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1338 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 267 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 : 446781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446781 -3562.209 -3562.209 11846.416 -1420.0325 1605.7802 35353.499 -3562.209 0 446800 -3562.4255 -3562.4255 1000.5403 2301.0402 1450.4847 -749.90402 -3562.4255 0 446900 -3562.4547 -3562.4547 -106.99241 -32.570448 328.70998 -617.11675 -3562.4547 0 447000 -3562.4567 -3562.4567 53.770871 35.193608 55.120317 70.998688 -3562.4567 0 447100 -3562.4568 -3562.4568 -10.548406 -14.86363 9.6639729 -26.44556 -3562.4568 0 447200 -3562.4568 -3562.4568 0.43631963 0.64853232 1.8701998 -1.2097733 -3562.4568 0 447300 -3562.4568 -3562.4568 -1.7765542 -2.2646688 4.3240767 -7.3890707 -3562.4568 0 447374 -3562.4568 -3562.4568 -0.075980141 -0.03221952 -0.2378931 0.042172199 -3562.4568 0 Loop time of 1.23137 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.20902656 -3562.45677182 -3562.45677182 Force two-norm initial, final = 39.0612 0.000278108 Force max component initial, final = 37.4082 0.000251825 Final line search alpha, max atom move = 1 0.000251825 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77179 | 0.77179 | 0.77179 | 0.0 | 62.68 Neigh | 0.31156 | 0.31156 | 0.31156 | 0.0 | 25.30 Comm | 0.051554 | 0.051554 | 0.051554 | 0.0 | 4.19 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.05 Other | | 0.09571 | | | 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: 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 = 291 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 : 447374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447374 -3560.0925 -3560.0925 11317.088 -2088.9391 1664.4619 34375.742 -3560.0925 0 447400 -3560.3048 -3560.3048 -6006.5599 712.0076 -10762.806 -7968.881 -3560.3048 0 447500 -3560.3242 -3560.3242 98.076429 211.10527 180.45313 -97.329114 -3560.3242 0 447600 -3560.3244 -3560.3244 -1.3254216 -22.464045 44.972265 -26.484485 -3560.3244 0 447700 -3560.3244 -3560.3244 1.9383389 0.63163716 6.7683984 -1.5850188 -3560.3244 0 447800 -3560.3244 -3560.3244 -0.44753566 -1.0153016 -0.029303405 -0.29800199 -3560.3244 0 447900 -3560.3244 -3560.3244 -0.5814348 -1.7932479 -2.6186626 2.6676061 -3560.3244 0 448000 -3560.3244 -3560.3244 0.48602337 0.36314581 0.73285694 0.36206737 -3560.3244 0 448100 -3560.3244 -3560.3244 5.4196325e-06 -0.00013398476 -0.00014770806 0.00029795171 -3560.3244 0 448161 -3560.3244 -3560.3244 -3.9872473e-06 5.8387914e-06 -9.280411e-06 -8.5201222e-06 -3560.3244 0 Loop time of 1.58016 on 1 procs for 787 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 = -3560.09254504 -3560.3243837 -3560.3243837 Force two-norm initial, final = 38.0102 1.69009e-08 Force max component initial, final = 36.3912 9.82863e-09 Final line search alpha, max atom move = 1 9.82863e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 72.58 Neigh | 0.2495 | 0.2495 | 0.2495 | 0.0 | 15.79 Comm | 0.057788 | 0.057788 | 0.057788 | 0.0 | 3.66 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.125 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 231 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448161 -3558.2089 -3558.2089 10362.771 -2290.9776 1523.2745 31856.015 -3558.2089 0 448200 -3558.3941 -3558.3941 -1896.4072 -140.81141 -3093.1086 -2455.3016 -3558.3941 0 448300 -3558.4034 -3558.4034 22.369569 -122.40515 169.40777 20.106082 -3558.4034 0 448400 -3558.4037 -3558.4037 -5.9194545 -53.473953 -4.4041595 40.119749 -3558.4037 0 448500 -3558.4037 -3558.4037 6.7015782 5.6384273 11.097014 3.3692938 -3558.4037 0 448600 -3558.4037 -3558.4037 -0.40927782 -5.9573697 -6.8290795 11.558616 -3558.4037 0 448700 -3558.4037 -3558.4037 -3.3028545 -1.4216523 -5.4326654 -3.0542458 -3558.4037 0 448800 -3558.4037 -3558.4037 0.82643825 0.95207439 0.78513908 0.74210129 -3558.4037 0 448900 -3558.4037 -3558.4037 -0.0029802547 -0.030207849 0.014028586 0.0072384998 -3558.4037 0 449000 -3558.4037 -3558.4037 0.00073384436 -0.00043953399 0.00073360747 0.0019074596 -3558.4037 0 449049 -3558.4037 -3558.4037 -0.00089448908 -0.0017206194 -0.00071395955 -0.00024888829 -3558.4037 0 Loop time of 1.72351 on 1 procs for 888 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 = -3558.20887609 -3558.40374731 -3558.40374731 Force two-norm initial, final = 35.2015 2.05394e-06 Force max component initial, final = 33.7399 1.82334e-06 Final line search alpha, max atom move = 1 1.82334e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 68.78 Neigh | 0.32666 | 0.32666 | 0.32666 | 0.0 | 18.95 Comm | 0.067483 | 0.067483 | 0.067483 | 0.0 | 3.92 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.06 Other | | 0.1427 | | | 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: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59593 Ave neighs/atom = 513.733 Neighbor list builds = 297 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 : 449049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449049 -3556.5972 -3556.5972 8890.9481 -2272.3581 1479.3029 27465.899 -3556.5972 0 449100 -3556.7407 -3556.7407 -875.76914 -385.46501 -1125.1449 -1116.6975 -3556.7407 0 449200 -3556.7458 -3556.7458 100.77745 -8.5387842 103.23744 207.63371 -3556.7458 0 449300 -3556.746 -3556.746 1.4048359 27.218735 -26.43526 3.4310328 -3556.746 0 449400 -3556.746 -3556.746 1.5888952 4.9665369 -0.51203824 0.312187 -3556.746 0 449500 -3556.746 -3556.746 -11.664705 -17.079728 -16.056028 -1.8583604 -3556.746 0 449600 -3556.746 -3556.746 -16.652064 -16.073988 -9.9340788 -23.948124 -3556.746 0 449700 -3556.746 -3556.746 -0.24658156 -0.27266333 -0.13379065 -0.3332907 -3556.746 0 449800 -3556.746 -3556.746 0.03553232 0.021133328 0.043866754 0.041596877 -3556.746 0 449900 -3556.746 -3556.746 0.002093933 0.0020420471 0.0030817125 0.0011580395 -3556.746 0 450000 -3556.746 -3556.746 0.00023201733 0.00067448045 -0.0004050653 0.00042663684 -3556.746 0 450027 -3556.746 -3556.746 -4.8639224e-05 -4.1703565e-05 -5.2504425e-05 -5.1709682e-05 -3556.746 0 Loop time of 1.79737 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.59719019 -3556.74599664 -3556.74599664 Force two-norm initial, final = 30.3975 1.24155e-07 Force max component initial, final = 29.1033 5.56546e-08 Final line search alpha, max atom move = 1 5.56546e-08 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 69.73 Neigh | 0.31762 | 0.31762 | 0.31762 | 0.0 | 17.67 Comm | 0.071932 | 0.071932 | 0.071932 | 0.0 | 4.00 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.06 Other | | 0.1532 | | | 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: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 300 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 : 450027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450027 -3555.2658 -3555.2658 7400.0605 -2121.7776 1297.6683 23024.291 -3555.2658 0 450100 -3555.3686 -3555.3686 151.62795 -314.65315 608.86819 160.66881 -3555.3686 0 450200 -3555.3702 -3555.3702 -131.08913 -134.97454 -106.46044 -151.8324 -3555.3702 0 450300 -3555.3703 -3555.3703 -47.875873 -29.792861 -64.693319 -49.14144 -3555.3703 0 450400 -3555.3703 -3555.3703 -6.5934295 -2.8475709 -10.195211 -6.7375067 -3555.3703 0 450500 -3555.3703 -3555.3703 -0.8807921 2.3438422 -2.6989218 -2.2872967 -3555.3703 0 450574 -3555.3703 -3555.3703 0.11319147 0.07711358 0.36062434 -0.098163516 -3555.3703 0 Loop time of 1.22251 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.26581075 -3555.37028267 -3555.37028267 Force two-norm initial, final = 25.4914 0.000414459 Force max component initial, final = 24.4069 0.000382396 Final line search alpha, max atom move = 1 0.000382396 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7417 | 0.7417 | 0.7417 | 0.0 | 60.67 Neigh | 0.33358 | 0.33358 | 0.33358 | 0.0 | 27.29 Comm | 0.051552 | 0.051552 | 0.051552 | 0.0 | 4.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.09489 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 298 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 : 450574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450574 -3554.2095 -3554.2095 5865.4557 -1700.3988 944.36455 18352.401 -3554.2095 0 450600 -3554.2696 -3554.2696 216.05915 772.50288 -813.86546 689.54003 -3554.2696 0 450700 -3554.2763 -3554.2763 163.88342 -14.477767 336.89036 169.23767 -3554.2763 0 450800 -3554.2765 -3554.2765 -110.69761 -113.2585 -83.740066 -135.09428 -3554.2765 0 450900 -3554.2765 -3554.2765 -10.433106 -15.554256 -4.3213296 -11.423733 -3554.2765 0 451000 -3554.2765 -3554.2765 -3.8750154 12.86066 -10.445498 -14.040209 -3554.2765 0 451100 -3554.2765 -3554.2765 0.48238585 0.23701348 0.6327035 0.57744055 -3554.2765 0 451200 -3554.2765 -3554.2765 -0.22825385 -0.35315207 -0.14290238 -0.18870709 -3554.2765 0 451300 -3554.2765 -3554.2765 -0.020169004 -0.0015446064 -0.035505428 -0.023456978 -3554.2765 0 451400 -3554.2765 -3554.2765 -0.00014528771 0.00099503184 -0.00019258338 -0.0012383116 -3554.2765 0 451500 -3554.2765 -3554.2765 -9.8400895e-06 -3.5948072e-05 -1.783556e-05 2.4263364e-05 -3554.2765 0 451513 -3554.2765 -3554.2765 1.7680314e-06 1.9732379e-06 1.50964e-06 1.8212163e-06 -3554.2765 0 Loop time of 1.67964 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 = -3554.20945379 -3554.27647535 -3554.27647535 Force two-norm initial, final = 20.3083 5.29568e-09 Force max component initial, final = 19.4611 2.0931e-09 Final line search alpha, max atom move = 1 2.0931e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2037 | 1.2037 | 1.2037 | 0.0 | 71.66 Neigh | 0.26243 | 0.26243 | 0.26243 | 0.0 | 15.62 Comm | 0.065588 | 0.065588 | 0.065588 | 0.0 | 3.90 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.06 Other | | 0.1467 | | | 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: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 242 Dangerous builds = 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 : 451513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451513 -3553.4236 -3553.4236 4244.5395 -1529.1644 643.44667 13619.336 -3553.4236 0 451600 -3553.4607 -3553.4607 66.655282 199.42888 41.108541 -40.571579 -3553.4607 0 451700 -3553.461 -3553.461 -21.183873 -3.5769332 -27.693822 -32.280864 -3553.461 0 451800 -3553.461 -3553.461 8.5813167 -0.56937369 13.570568 12.742755 -3553.461 0 451900 -3553.461 -3553.461 -3.5828084 -6.8285646 -1.2895938 -2.6302668 -3553.461 0 452000 -3553.461 -3553.461 -0.43138488 0.096007745 -0.44951721 -0.94064516 -3553.461 0 452100 -3553.461 -3553.461 -0.25309508 -0.23603169 -0.38901323 -0.13424033 -3553.461 0 452200 -3553.461 -3553.461 -0.29230217 -0.43482249 -0.25189732 -0.19018669 -3553.461 0 452300 -3553.461 -3553.461 0.03267563 0.015842527 0.03578266 0.046401704 -3553.461 0 452400 -3553.461 -3553.461 -3.2302639e-05 -0.0010027169 -0.00065744629 0.0015632553 -3553.461 0 452409 -3553.461 -3553.461 -0.00040411825 0.00026518202 -0.00090913877 -0.000568398 -3553.461 0 Loop time of 1.68101 on 1 procs for 896 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 = -3553.42356543 -3553.46104985 -3553.46104985 Force two-norm initial, final = 15.0946 1.39757e-06 Force max component initial, final = 14.4462 9.64519e-07 Final line search alpha, max atom move = 1 9.64519e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2232 | 1.2232 | 1.2232 | 0.0 | 72.77 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 14.80 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 3.76 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1446 | | | 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: 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 = 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 : 452409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452409 -3552.9014 -3552.9014 2832.024 -1016.0244 457.34323 9054.7531 -3552.9014 0 452500 -3552.9177 -3552.9177 -100.50879 9.565185 -100.07838 -211.01317 -3552.9177 0 452600 -3552.9182 -3552.9182 3.8895442 -13.011526 30.056768 -5.3766093 -3552.9182 0 452700 -3552.9182 -3552.9182 -3.0362264 12.418803 -10.683732 -10.843751 -3552.9182 0 452800 -3552.9182 -3552.9182 -0.56461403 -1.7463384 0.53225101 -0.47975474 -3552.9182 0 452900 -3552.9182 -3552.9182 -0.31081498 -0.3140485 -0.33136574 -0.2870307 -3552.9182 0 453000 -3552.9182 -3552.9182 -0.043216964 -0.14686372 0.15741142 -0.1401986 -3552.9182 0 453100 -3552.9182 -3552.9182 0.0040634053 0.0085648404 0.022821857 -0.019196482 -3552.9182 0 453200 -3552.9182 -3552.9182 -3.0724482e-06 1.7717576e-05 -2.1637059e-05 -5.2978615e-06 -3552.9182 0 453236 -3552.9182 -3552.9182 5.7391859e-08 1.7487081e-06 -1.2445686e-06 -3.3196397e-07 -3552.9182 0 Loop time of 1.43957 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.90138247 -3552.91815329 -3552.91815329 Force two-norm initial, final = 10.034 5.1822e-09 Force max component initial, final = 9.60652 1.85556e-09 Final line search alpha, max atom move = 1 1.85556e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 74.97 Neigh | 0.16873 | 0.16873 | 0.16873 | 0.0 | 11.72 Comm | 0.056391 | 0.056391 | 0.056391 | 0.0 | 3.92 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.07 Other | | 0.1341 | | | 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: 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 = 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 : 453236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453236 -3552.6383 -3552.6383 1575.6295 -290.65878 289.38691 4728.1604 -3552.6383 0 453300 -3552.6426 -3552.6426 -665.92602 -1309.0578 101.03877 -789.75901 -3552.6426 0 453400 -3552.6427 -3552.6427 -54.091318 -123.50857 -21.535685 -17.229701 -3552.6427 0 453500 -3552.6427 -3552.6427 3.9089376 -3.1703936 4.930028 9.9671783 -3552.6427 0 453600 -3552.6427 -3552.6427 -0.13135313 -1.1919669 -0.05313755 0.85104507 -3552.6427 0 453700 -3552.6427 -3552.6427 -0.12551817 0.07624119 -0.22461129 -0.22818441 -3552.6427 0 453800 -3552.6427 -3552.6427 -0.038269213 0.087760794 -0.070901859 -0.13166657 -3552.6427 0 453900 -3552.6427 -3552.6427 -0.13802493 -0.16755999 -0.20938376 -0.037131038 -3552.6427 0 454000 -3552.6427 -3552.6427 0.026085095 0.026141666 0.022340759 0.029772862 -3552.6427 0 454072 -3552.6427 -3552.6427 2.6639199e-05 2.7859623e-05 2.6656465e-05 2.540151e-05 -3552.6427 0 Loop time of 1.46494 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 = -3552.6382728 -3552.6427431 -3552.6427431 Force two-norm initial, final = 5.21074 6.71621e-07 Force max component initial, final = 5.017 1.60011e-07 Final line search alpha, max atom move = 1 1.60011e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 74.54 Neigh | 0.17937 | 0.17937 | 0.17937 | 0.0 | 12.24 Comm | 0.057062 | 0.057062 | 0.057062 | 0.0 | 3.90 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.1354 | | | 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: 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 = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454072 -3552.6314 -3552.6314 -18.599755 -121.0227 -14.729008 79.952446 -3552.6314 0 454100 -3552.6314 -3552.6314 -2.4178326 0.44543758 -2.4038367 -5.2950988 -3552.6314 0 454200 -3552.6314 -3552.6314 -0.34400963 -0.72289767 -0.45227637 0.14314515 -3552.6314 0 454300 -3552.6314 -3552.6314 -0.41199392 -0.04993132 -0.51533306 -0.67071738 -3552.6314 0 454385 -3552.6314 -3552.6314 0.12810733 0.21073622 0.10636261 0.067223159 -3552.6314 0 Loop time of 0.473387 on 1 procs for 313 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 = -3552.63142701 -3552.63143301 -3552.63143301 Force two-norm initial, final = 0.164632 0.000343948 Force max component initial, final = 0.128426 0.000223628 Final line search alpha, max atom move = 1 0.000223628 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38852 | 0.38852 | 0.38852 | 0.0 | 82.07 Neigh | 0.019065 | 0.019065 | 0.019065 | 0.0 | 4.03 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 3.76 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.07 Other | | 0.04761 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454385 -3552.8816 -3552.8816 -1169.6551 607.34688 -141.3478 -3974.9645 -3552.8816 0 454400 -3552.8845 -3552.8845 173.73211 679.86592 -1055.6796 897.01006 -3552.8845 0 454500 -3552.8851 -3552.8851 107.72242 93.828191 131.98826 97.350801 -3552.8851 0 454600 -3552.8851 -3552.8851 6.6417792 11.845416 -6.6024156 14.682338 -3552.8851 0 454700 -3552.8851 -3552.8851 -2.4649474 3.9208384 -7.1017241 -4.2139564 -3552.8851 0 454800 -3552.8851 -3552.8851 -0.52819418 -0.34060403 -0.10815835 -1.1358202 -3552.8851 0 454900 -3552.8851 -3552.8851 0.0018495804 0.029719628 -0.02036055 -0.0038103367 -3552.8851 0 455000 -3552.8851 -3552.8851 -0.00029280967 -0.00030784662 -0.00022423077 -0.00034635162 -3552.8851 0 455062 -3552.8851 -3552.8851 -1.1704027e-06 -4.5053146e-06 -8.4054326e-07 1.8346497e-06 -3552.8851 0 Loop time of 1.16976 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.88164431 -3552.88509798 -3552.88509798 Force two-norm initial, final = 4.42681 2.47162e-08 Force max component initial, final = 4.21812 6.9201e-09 Final line search alpha, max atom move = 1 6.9201e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84829 | 0.84829 | 0.84829 | 0.0 | 72.52 Neigh | 0.16836 | 0.16836 | 0.16836 | 0.0 | 14.39 Comm | 0.046723 | 0.046723 | 0.046723 | 0.0 | 3.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.1055 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 455062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455062 -3553.3897 -3553.3897 -2560.4246 907.57728 -408.05524 -8180.7959 -3553.3897 0 455100 -3553.4033 -3553.4033 911.51421 1102.5752 -171.70723 1803.6747 -3553.4033 0 455200 -3553.4043 -3553.4043 10.814912 -15.710664 -19.664768 67.820167 -3553.4043 0 455300 -3553.4044 -3553.4044 -5.081963 -0.28846328 0.61571421 -15.57314 -3553.4044 0 455400 -3553.4044 -3553.4044 -1.705814 8.2893527 -9.746351 -3.6604437 -3553.4044 0 455500 -3553.4044 -3553.4044 -0.0032236276 -0.12577229 0.028332609 0.087768798 -3553.4044 0 455507 -3553.4044 -3553.4044 -0.10343543 -0.84645614 0.46132522 0.074824622 -3553.4044 0 Loop time of 0.86169 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.38969115 -3553.40437393 -3553.40437393 Force two-norm initial, final = 9.06256 0.00103265 Force max component initial, final = 8.68069 0.000898044 Final line search alpha, max atom move = 1 0.000898044 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 65.36 Neigh | 0.19211 | 0.19211 | 0.19211 | 0.0 | 22.29 Comm | 0.03558 | 0.03558 | 0.03558 | 0.0 | 4.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.0702 | | | 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: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 180 Dangerous builds = 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 : 455507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455507 -3554.161 -3554.161 -3845.9612 1246.5094 -577.97994 -12206.413 -3554.161 0 455600 -3554.1942 -3554.1942 28.532135 46.508074 -70.39714 109.48547 -3554.1942 0 455700 -3554.1943 -3554.1943 8.9465796 17.008462 3.8217536 6.0095227 -3554.1943 0 455800 -3554.1943 -3554.1943 8.1255972 16.958167 17.859787 -10.441163 -3554.1943 0 455900 -3554.1943 -3554.1943 1.9337733 0.025801997 -4.1460809 9.9215988 -3554.1943 0 456000 -3554.1943 -3554.1943 1.7496591 -0.64573895 1.9792799 3.9154362 -3554.1943 0 456100 -3554.1943 -3554.1943 0.49947318 0.31609543 0.68633063 0.49599347 -3554.1943 0 456200 -3554.1943 -3554.1943 0.68873644 0.39980542 -0.23783175 1.9042357 -3554.1943 0 456300 -3554.1943 -3554.1943 -0.0025778931 -0.0022120645 -0.0033571436 -0.0021644713 -3554.1943 0 456400 -3554.1943 -3554.1943 -1.6292002e-07 -3.3587069e-06 1.5760887e-06 1.2938582e-06 -3554.1943 0 456460 -3554.1943 -3554.1943 2.1713545e-07 2.9482395e-08 2.266038e-07 3.9532015e-07 -3554.1943 0 Loop time of 1.69805 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.1609617 -3554.19433243 -3554.19433243 Force two-norm initial, final = 13.5107 5.08916e-10 Force max component initial, final = 12.9505 4.1942e-10 Final line search alpha, max atom move = 1 4.1942e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 71.03 Neigh | 0.27419 | 0.27419 | 0.27419 | 0.0 | 16.15 Comm | 0.06718 | 0.06718 | 0.06718 | 0.0 | 3.96 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1494 | | | 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: 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 = 250 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 : 456460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456460 -3555.2021 -3555.2021 -5161.6893 1446.0252 -816.3713 -16114.722 -3555.2021 0 456500 -3555.2576 -3555.2576 -543.0724 -271.07909 -830.62951 -527.50859 -3555.2576 0 456600 -3555.2613 -3555.2613 -708.42588 -1720.0002 -284.88905 -120.38838 -3555.2613 0 456700 -3555.2615 -3555.2615 13.38763 34.55548 63.743615 -58.136206 -3555.2615 0 456800 -3555.2616 -3555.2616 -1.3350687 -2.4741178 -1.907427 0.37633879 -3555.2616 0 456900 -3555.2616 -3555.2616 0.79667814 0.59730319 1.9682498 -0.17551854 -3555.2616 0 457000 -3555.2616 -3555.2616 -0.47700693 0.12425606 -0.59407463 -0.96120223 -3555.2616 0 457100 -3555.2616 -3555.2616 -0.051285494 -0.040940091 -4.1013652e-05 -0.11287538 -3555.2616 0 457200 -3555.2616 -3555.2616 -0.00066491041 -0.0045549344 0.0026755837 -0.00011538058 -3555.2616 0 457300 -3555.2616 -3555.2616 -1.3909626e-06 1.6190756e-06 5.3009081e-06 -1.1092872e-05 -3555.2616 0 457400 -3555.2616 -3555.2616 1.0674228e-07 1.0114966e-07 8.8252604e-08 1.3082457e-07 -3555.2616 0 457431 -3555.2616 -3555.2616 -2.0028088e-08 -5.0452948e-08 6.9748634e-09 -1.6606179e-08 -3555.2616 0 Loop time of 1.71403 on 1 procs for 971 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.20214488 -3555.26155232 -3555.26155232 Force two-norm initial, final = 17.8228 6.79219e-11 Force max component initial, final = 17.0936 5.35013e-11 Final line search alpha, max atom move = 1 5.35013e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 71.46 Neigh | 0.26801 | 0.26801 | 0.26801 | 0.0 | 15.64 Comm | 0.068053 | 0.068053 | 0.068053 | 0.0 | 3.97 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.06 Other | | 0.1518 | | | 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: 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 = 251 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 : 457431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457431 -3556.5186 -3556.5186 -6441.3415 1717.2924 -1091.2949 -19950.022 -3556.5186 0 457500 -3556.6085 -3556.6085 9.9699732 292.80865 281.40507 -544.3038 -3556.6085 0 457600 -3556.6109 -3556.6109 -25.373752 -7.4883051 -78.875699 10.242748 -3556.6109 0 457700 -3556.6109 -3556.6109 -27.020105 -36.198997 -12.734873 -32.126445 -3556.6109 0 457800 -3556.6109 -3556.6109 0.65179018 0.73124032 0.89500442 0.32912578 -3556.6109 0 457900 -3556.6109 -3556.6109 -0.51698771 -0.55664012 -0.42669689 -0.56762611 -3556.6109 0 458000 -3556.6109 -3556.6109 0.97986269 0.65706743 1.5631681 0.71935257 -3556.6109 0 458100 -3556.6109 -3556.6109 -0.0075552628 -0.016125804 -0.0074228753 0.00088289038 -3556.6109 0 458133 -3556.6109 -3556.6109 0.027893781 0.010846618 0.043171763 0.029662963 -3556.6109 0 Loop time of 1.34402 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.51858462 -3556.61093472 -3556.61093472 Force two-norm initial, final = 22.0589 6.10559e-05 Force max component initial, final = 21.156 4.57675e-05 Final line search alpha, max atom move = 1 4.57675e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91791 | 0.91791 | 0.91791 | 0.0 | 68.30 Neigh | 0.25482 | 0.25482 | 0.25482 | 0.0 | 18.96 Comm | 0.054448 | 0.054448 | 0.054448 | 0.0 | 4.05 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1159 | | | 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: 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 = 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 : 458133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458133 -3558.1119 -3558.1119 -7604.023 1772.2454 -1269.0144 -23315.3 -3558.1119 0 458200 -3558.2387 -3558.2387 -874.34172 -944.57657 92.217055 -1770.6656 -3558.2387 0 458300 -3558.242 -3558.242 21.59456 -179.58703 411.29469 -166.92399 -3558.242 0 458400 -3558.2422 -3558.2422 5.2658053 -121.95803 58.625461 79.12998 -3558.2422 0 458500 -3558.2422 -3558.2422 -1.9554156 -15.182536 5.8972913 3.4189983 -3558.2422 0 458600 -3558.2422 -3558.2422 -0.26945109 1.8570743 -1.7163691 -0.94905851 -3558.2422 0 458700 -3558.2422 -3558.2422 0.99643331 1.4917911 0.15428877 1.34322 -3558.2422 0 458772 -3558.2422 -3558.2422 0.60438073 0.48955845 0.9923339 0.33124982 -3558.2422 0 Loop time of 1.25708 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.11194033 -3558.24222773 -3558.24222773 Force two-norm initial, final = 25.775 0.00130654 Force max component initial, final = 24.7163 0.00105158 Final line search alpha, max atom move = 1 0.00105158 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7927 | 0.7927 | 0.7927 | 0.0 | 63.06 Neigh | 0.31217 | 0.31217 | 0.31217 | 0.0 | 24.83 Comm | 0.053297 | 0.053297 | 0.053297 | 0.0 | 4.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.09807 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 290 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 : 458772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458772 -3559.969 -3559.969 -8613.8994 1830.5295 -1389.8466 -26282.381 -3559.969 0 458800 -3560.119 -3560.119 1673.7812 2640.37 1043.3213 1337.6522 -3560.119 0 458900 -3560.1373 -3560.1373 441.67572 300.9012 351.10212 673.02382 -3560.1373 0 459000 -3560.1376 -3560.1376 -60.685079 -47.038331 -26.03587 -108.98103 -3560.1376 0 459100 -3560.1376 -3560.1376 -6.3462738 -5.4094299 -5.5189874 -8.1104039 -3560.1376 0 459200 -3560.1377 -3560.1377 -0.92548471 -2.4203579 1.9184836 -2.2745798 -3560.1377 0 459300 -3560.1377 -3560.1377 -0.51911686 -0.52556889 -0.73092102 -0.30086068 -3560.1377 0 459301 -3560.1377 -3560.1377 0.036742241 -0.089251659 -0.020087641 0.21956602 -3560.1377 0 Loop time of 1.10006 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.96904089 -3560.13765359 -3560.13765359 Force two-norm initial, final = 29.0509 0.000271685 Force max component initial, final = 27.8504 0.000232671 Final line search alpha, max atom move = 1 0.000232671 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65747 | 0.65747 | 0.65747 | 0.0 | 59.77 Neigh | 0.31133 | 0.31133 | 0.31133 | 0.0 | 28.30 Comm | 0.04822 | 0.04822 | 0.04822 | 0.0 | 4.38 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.0823 | | | 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: 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 = 290 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 : 459301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459301 -3562.0483 -3562.0483 -9356.8375 1729.7744 -1378.9211 -28421.366 -3562.0483 0 459400 -3562.247 -3562.247 133.47822 -194.29772 479.87861 114.85377 -3562.247 0 459500 -3562.2496 -3562.2496 -14.502152 -134.06481 -57.094888 147.65324 -3562.2496 0 459600 -3562.2496 -3562.2496 13.642079 -34.692563 19.738362 55.880439 -3562.2496 0 459700 -3562.2497 -3562.2497 -33.694177 -17.370816 -28.944959 -54.766756 -3562.2497 0 459800 -3562.2497 -3562.2497 -0.26882023 -0.45589497 -0.10736256 -0.24320317 -3562.2497 0 459900 -3562.2497 -3562.2497 -0.6592856 -0.16851688 -0.9624958 -0.84684411 -3562.2497 0 460000 -3562.2497 -3562.2497 -0.4781601 -0.57584569 -0.300645 -0.55798959 -3562.2497 0 460100 -3562.2497 -3562.2497 0.21357555 0.24080086 0.32211895 0.077806845 -3562.2497 0 460200 -3562.2497 -3562.2497 -0.26949423 -0.56540966 0.081939898 -0.32501291 -3562.2497 0 460300 -3562.2497 -3562.2497 0.021555398 -0.0200793 0.065167377 0.019578118 -3562.2497 0 460400 -3562.2497 -3562.2497 -0.075324966 -0.18545222 -0.051409722 0.010887046 -3562.2497 0 460500 -3562.2497 -3562.2497 4.4782966e-05 -0.00041332978 0.00021744534 0.00033023334 -3562.2497 0 460507 -3562.2497 -3562.2497 -0.00011052999 -0.00013730344 0.00077183462 -0.00096612114 -3562.2497 0 Loop time of 2.07527 on 1 procs for 1206 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.04831085 -3562.24967132 -3562.24967132 Force two-norm initial, final = 31.4051 1.32291e-06 Force max component initial, final = 30.1034 1.02334e-06 Final line search alpha, max atom move = 1 1.02334e-06 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 72.38 Neigh | 0.30144 | 0.30144 | 0.30144 | 0.0 | 14.53 Comm | 0.08251 | 0.08251 | 0.08251 | 0.0 | 3.98 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.06 Other | | 0.1876 | | | 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: 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 = 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 : 460507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460507 -3564.2593 -3564.2593 -9613.142 1416.4108 -1241.0652 -29014.772 -3564.2593 0 460600 -3564.4734 -3564.4734 258.86253 -128.40216 686.37773 218.61203 -3564.4734 0 460700 -3564.4751 -3564.4751 -37.21799 36.332604 -64.18259 -83.803984 -3564.4751 0 460800 -3564.4751 -3564.4751 7.3255922 43.865909 -1.285367 -20.603765 -3564.4751 0 460900 -3564.4751 -3564.4751 -15.511741 -14.624827 -24.972999 -6.9373974 -3564.4751 0 461000 -3564.4751 -3564.4751 -0.24644263 -0.7626287 0.0053056052 0.017995216 -3564.4751 0 461100 -3564.4751 -3564.4751 -0.35233093 -0.52337231 -0.17828612 -0.35533437 -3564.4751 0 461200 -3564.4751 -3564.4751 0.027884025 0.035725225 0.045764544 0.0021623068 -3564.4751 0 461300 -3564.4751 -3564.4751 -0.00016359945 -1.9999579e-05 -5.5376871e-05 -0.0004154219 -3564.4751 0 461345 -3564.4751 -3564.4751 -3.5921124e-06 -6.9175328e-06 -4.2747758e-07 -3.4313267e-06 -3564.4751 0 Loop time of 1.55779 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 = -3564.25928268 -3564.47514202 -3564.47514202 Force two-norm initial, final = 32.0656 8.22605e-09 Force max component initial, final = 30.7172 7.31901e-09 Final line search alpha, max atom move = 1 7.31901e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 68.43 Neigh | 0.29048 | 0.29048 | 0.29048 | 0.0 | 18.65 Comm | 0.064537 | 0.064537 | 0.064537 | 0.0 | 4.14 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1356 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 266 Dangerous builds = 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 : 461345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461345 -3566.4356 -3566.4356 -9237.4338 768.76522 -854.82455 -27626.242 -3566.4356 0 461400 -3566.6279 -3566.6279 -3197.0936 -1426.8505 -4412.7621 -3751.6683 -3566.6279 0 461500 -3566.6335 -3566.6335 20.220791 76.706191 625.21902 -641.26284 -3566.6335 0 461600 -3566.6337 -3566.6337 -55.054124 -80.361257 -27.419783 -57.381331 -3566.6337 0 461700 -3566.6337 -3566.6337 -16.051847 -31.462629 -16.533999 -0.15891399 -3566.6337 0 461800 -3566.6337 -3566.6337 0.7258461 0.36559252 1.047949 0.7639968 -3566.6337 0 461900 -3566.6337 -3566.6337 -0.21811959 0.17964052 -0.60261771 -0.23138157 -3566.6337 0 462000 -3566.6337 -3566.6337 0.12147293 0.076159973 -0.1642975 0.45255631 -3566.6337 0 462100 -3566.6337 -3566.6337 0.40269225 0.31288932 0.50385316 0.39133427 -3566.6337 0 462200 -3566.6337 -3566.6337 -0.019569611 -0.028742831 -0.019375667 -0.010590336 -3566.6337 0 462300 -3566.6337 -3566.6337 0.00029110084 0.00011059928 0.0010403901 -0.0002776868 -3566.6337 0 462400 -3566.6337 -3566.6337 -3.4931679e-06 -0.00013710817 0.00010584642 2.0782237e-05 -3566.6337 0 462491 -3566.6337 -3566.6337 1.0091592e-06 2.5505916e-07 1.7827108e-06 9.8970753e-07 -3566.6337 0 Loop time of 2.0123 on 1 procs for 1146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.43561509 -3566.63371134 -3566.63371134 Force two-norm initial, final = 30.5141 2.23599e-09 Force max component initial, final = 29.2332 1.88567e-09 Final line search alpha, max atom move = 1 1.88567e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 72.20 Neigh | 0.29533 | 0.29533 | 0.29533 | 0.0 | 14.68 Comm | 0.07996 | 0.07996 | 0.07996 | 0.0 | 3.97 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.06 Other | | 0.1826 | | | 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: 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 = 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 : 462491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462491 -3568.3152 -3568.3152 -7963.248 -166.14486 -319.57491 -23404.024 -3568.3152 0 462500 -3568.4132 -3568.4132 5430.2388 3735.7675 14523.48 -1968.5313 -3568.4132 0 462600 -3568.4546 -3568.4546 -87.756701 -127.26146 -98.728374 -37.280268 -3568.4546 0 462700 -3568.4551 -3568.4551 12.032273 13.324637 14.66474 8.1074406 -3568.4551 0 462800 -3568.4551 -3568.4551 3.0520233 8.7643653 7.8095486 -7.417844 -3568.4551 0 462900 -3568.4551 -3568.4551 -0.75673504 -0.58403247 -0.83966045 -0.84651219 -3568.4551 0 462967 -3568.4551 -3568.4551 0.46210647 0.28308601 -0.10307087 1.2063043 -3568.4551 0 Loop time of 0.984379 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.31524543 -3568.45509332 -3568.45509332 Force two-norm initial, final = 25.8283 0.00152278 Force max component initial, final = 24.7544 0.00127601 Final line search alpha, max atom move = 1 0.00127601 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60753 | 0.60753 | 0.60753 | 0.0 | 61.72 Neigh | 0.25737 | 0.25737 | 0.25737 | 0.0 | 26.15 Comm | 0.041991 | 0.041991 | 0.041991 | 0.0 | 4.27 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.05 Other | | 0.07683 | | | 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: 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 = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462967 -3569.5646 -3569.5646 -5176.0327 -1032.0651 506.78172 -15002.815 -3569.5646 0 463000 -3569.6173 -3569.6173 -436.48316 -2051.161 1158.9163 -417.20473 -3569.6173 0 463100 -3569.6216 -3569.6216 0.60148175 -7.5476378 -6.8301273 16.18221 -3569.6216 0 463200 -3569.6217 -3569.6217 20.593068 37.359364 30.549044 -6.1292046 -3569.6217 0 463300 -3569.6217 -3569.6217 -1.7643977 -2.1448786 -1.3489199 -1.7993946 -3569.6217 0 463400 -3569.6217 -3569.6217 1.3767967 0.8932539 -0.57665889 3.8137951 -3569.6217 0 463500 -3569.6217 -3569.6217 0.13175378 0.30951217 -0.118723 0.20447218 -3569.6217 0 463600 -3569.6217 -3569.6217 -0.0022930499 -0.028379951 0.011556785 0.0099440167 -3569.6217 0 463700 -3569.6217 -3569.6217 -6.8312902e-05 -5.9869558e-05 -6.882066e-05 -7.6248488e-05 -3569.6217 0 463800 -3569.6217 -3569.6217 -4.9739678e-07 -6.7103253e-07 -3.5412145e-07 -4.6703636e-07 -3569.6217 0 463822 -3569.6217 -3569.6217 1.6922069e-07 3.9436609e-07 6.1899215e-08 5.1396772e-08 -3569.6217 0 Loop time of 1.51966 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56457054 -3569.62167028 -3569.62167028 Force two-norm initial, final = 16.6189 5.59614e-10 Force max component initial, final = 15.8627 4.16855e-10 Final line search alpha, max atom move = 1 4.16855e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 69.74 Neigh | 0.26774 | 0.26774 | 0.26774 | 0.0 | 17.62 Comm | 0.061269 | 0.061269 | 0.061269 | 0.0 | 4.03 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1298 | | | 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: 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 = 253 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 : 463822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463822 -3569.8936 -3569.8936 -1328.1649 -2088.7075 1675.4479 -3571.2351 -3569.8936 0 463900 -3569.8967 -3569.8967 -17.592102 5.9966603 -22.53915 -36.233817 -3569.8967 0 464000 -3569.8968 -3569.8968 -174.82676 -187.95608 -27.264379 -309.25981 -3569.8968 0 464100 -3569.8968 -3569.8968 -3.0060397 -4.7796121 -3.0223415 -1.2161654 -3569.8968 0 464200 -3569.8968 -3569.8968 -3.7023349 -0.45305935 -1.2513177 -9.4026276 -3569.8968 0 464300 -3569.8968 -3569.8968 0.50883706 0.54204718 0.40225449 0.58220951 -3569.8968 0 464321 -3569.8968 -3569.8968 0.31863551 0.19221567 0.48371569 0.27997516 -3569.8968 0 Loop time of 0.959606 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.89356509 -3569.89675918 -3569.89675918 Force two-norm initial, final = 4.85739 0.000706014 Force max component initial, final = 3.77508 0.000511274 Final line search alpha, max atom move = 1 0.000511274 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6365 | 0.6365 | 0.6365 | 0.0 | 66.33 Neigh | 0.20248 | 0.20248 | 0.20248 | 0.0 | 21.10 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 4.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.06 Other | | 0.08042 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 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 : 464321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464321 -3569.2499 -3569.2499 2795.7272 -3185.7553 2925.1839 8647.753 -3569.2499 0 464400 -3569.2675 -3569.2675 61.804118 73.488221 16.667577 95.256555 -3569.2675 0 464500 -3569.268 -3569.268 7.5923854 10.703793 -7.6602313 19.733595 -3569.268 0 464600 -3569.268 -3569.268 -1.4362182 1.395368 -1.2296756 -4.4743469 -3569.268 0 464700 -3569.268 -3569.268 -6.0499607 -5.2395647 -11.770466 -1.1398518 -3569.268 0 464800 -3569.268 -3569.268 -0.5665554 -1.8148006 0.30720434 -0.1920699 -3569.268 0 464900 -3569.268 -3569.268 -0.50707456 -0.85865784 -0.97965084 0.31708501 -3569.268 0 465000 -3569.268 -3569.268 -0.36740802 -0.011450536 -1.4445401 0.3537666 -3569.268 0 465100 -3569.268 -3569.268 0.10212317 0.78071699 0.35832912 -0.8326766 -3569.268 0 465145 -3569.268 -3569.268 0.010494019 0.0094383714 0.012487491 0.0095561955 -3569.268 0 Loop time of 1.41113 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 = -3569.24987716 -3569.26800669 -3569.26800669 Force two-norm initial, final = 10.6047 2.92122e-05 Force max component initial, final = 9.14088 1.31999e-05 Final line search alpha, max atom move = 1 1.31999e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 73.64 Neigh | 0.18335 | 0.18335 | 0.18335 | 0.0 | 12.99 Comm | 0.056439 | 0.056439 | 0.056439 | 0.0 | 4.00 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.1311 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 465145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465145 -3567.8672 -3567.8672 6428.4699 -3390.0229 3621.6857 19053.747 -3567.8672 0 465200 -3567.9452 -3567.9452 -911.38337 1.598017 -906.63957 -1829.1086 -3567.9452 0 465300 -3567.9476 -3567.9476 -119.33231 -298.62106 66.315562 -125.69143 -3567.9476 0 465400 -3567.9479 -3567.9479 -32.914059 -44.107277 -23.455684 -31.179214 -3567.9479 0 465500 -3567.9479 -3567.9479 -1.7085556 0.061581501 -0.86261936 -4.3246289 -3567.9479 0 465600 -3567.9479 -3567.9479 -0.34095938 -0.37335427 -0.28885784 -0.36066604 -3567.9479 0 465700 -3567.9479 -3567.9479 0.38114489 0.26565272 0.21893814 0.6588438 -3567.9479 0 465800 -3567.9479 -3567.9479 0.057735025 0.061364387 0.040287737 0.07155295 -3567.9479 0 465900 -3567.9479 -3567.9479 -0.05043488 -0.043109096 -0.032550866 -0.075644677 -3567.9479 0 466000 -3567.9479 -3567.9479 0.0030533448 0.0059232841 0.0032061978 3.0552527e-05 -3567.9479 0 466100 -3567.9479 -3567.9479 0.0015372271 0.00015066149 0.0012454678 0.0032155521 -3567.9479 0 466160 -3567.9479 -3567.9479 0.00096021024 0.0028468937 0.0005811409 -0.00054740389 -3567.9479 0 Loop time of 1.71812 on 1 procs for 1015 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.8672207 -3567.94791498 -3567.94791498 Force two-norm initial, final = 21.6948 3.66896e-06 Force max component initial, final = 20.1425 3.01082e-06 Final line search alpha, max atom move = 1 3.01082e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 74.02 Neigh | 0.21809 | 0.21809 | 0.21809 | 0.0 | 12.69 Comm | 0.067846 | 0.067846 | 0.067846 | 0.0 | 3.95 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.06 Other | | 0.1592 | | | 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: 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 = 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 : 466160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466160 -3566.109 -3566.109 8538.1484 -3766.4329 3956.2837 25424.594 -3566.109 0 466200 -3566.2387 -3566.2387 -2117.8938 -4205.3513 -2154.9758 6.6458046 -3566.2387 0 466300 -3566.2457 -3566.2457 -130.37428 -210.3877 -56.665455 -124.06968 -3566.2457 0 466400 -3566.2459 -3566.2459 6.4862436 -27.599565 -3.1884929 50.246788 -3566.2459 0 466500 -3566.2459 -3566.2459 2.851636 3.5161898 4.9892646 0.049453741 -3566.2459 0 466600 -3566.2459 -3566.2459 4.792502 9.5795493 3.3146235 1.4833331 -3566.2459 0 466700 -3566.2459 -3566.2459 2.4321902 4.3893659 2.0593744 0.8478303 -3566.2459 0 466800 -3566.2459 -3566.2459 -0.30679764 0.3715353 -0.83022198 -0.46170625 -3566.2459 0 466900 -3566.2459 -3566.2459 -0.76002676 -0.88270477 -1.4879534 0.090577935 -3566.2459 0 466907 -3566.2459 -3566.2459 -0.97497054 -2.8653184 -0.47822194 0.41862866 -3566.2459 0 Loop time of 1.34728 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.10901729 -3566.24588497 -3566.24588497 Force two-norm initial, final = 28.655 0.00312302 Force max component initial, final = 26.8843 0.00303133 Final line search alpha, max atom move = 1 0.00303133 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93587 | 0.93587 | 0.93587 | 0.0 | 69.46 Neigh | 0.23871 | 0.23871 | 0.23871 | 0.0 | 17.72 Comm | 0.054575 | 0.054575 | 0.054575 | 0.0 | 4.05 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 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: 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 = 230 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466907 -3564.9651 -3564.9651 6172.5686 1342.9693 -640.73779 17815.474 -3564.9651 0 467000 -3565.033 -3565.033 -231.20272 -377.11866 -364.40956 47.920057 -3565.033 0 467100 -3565.0332 -3565.0332 -11.652265 -2.78189 -2.2988409 -29.876064 -3565.0332 0 467200 -3565.0332 -3565.0332 0.47793576 1.5088737 9.5112061 -9.5862725 -3565.0332 0 467300 -3565.0332 -3565.0332 -10.92877 -12.825209 -13.409623 -6.5514793 -3565.0332 0 467400 -3565.0332 -3565.0332 0.30229012 0.3705919 0.11316458 0.42311389 -3565.0332 0 467500 -3565.0332 -3565.0332 -0.26167154 -0.36250897 0.060079025 -0.48258468 -3565.0332 0 467600 -3565.0332 -3565.0332 -0.108549 0.021006401 -0.48500147 0.13834808 -3565.0332 0 467700 -3565.0332 -3565.0332 -0.010111822 -0.00094434652 -0.0086568783 -0.020734242 -3565.0332 0 467800 -3565.0332 -3565.0332 -0.0018667149 -0.0025346246 -0.00045329807 -0.0026122222 -3565.0332 0 467900 -3565.0332 -3565.0332 -4.4752092e-05 -2.7641427e-05 -6.7723685e-05 -3.8891164e-05 -3565.0332 0 468000 -3565.0332 -3565.0332 -4.6210534e-06 -3.1120394e-06 -7.2413375e-06 -3.5097835e-06 -3565.0332 0 468100 -3565.0332 -3565.0332 4.509767e-08 1.0235252e-07 1.3994393e-08 1.8946098e-08 -3565.0332 0 468110 -3565.0332 -3565.0332 -3.3376901e-08 -7.1843877e-08 -2.93157e-08 1.0288742e-09 -3565.0332 0 Loop time of 1.97991 on 1 procs for 1203 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.96512437 -3565.03322501 -3565.03322501 Force two-norm initial, final = 19.7258 9.51252e-11 Force max component initial, final = 18.8447 7.60137e-11 Final line search alpha, max atom move = 1 7.60137e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 75.34 Neigh | 0.2274 | 0.2274 | 0.2274 | 0.0 | 11.49 Comm | 0.076566 | 0.076566 | 0.076566 | 0.0 | 3.87 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.06 Other | | 0.1828 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 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 : 468110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468110 -3562.9726 -3562.9726 9626.2781 -3515.1662 3345.3653 29048.635 -3562.9726 0 468200 -3563.1442 -3563.1442 -107.0772 -193.30549 2.8361062 -130.76221 -3563.1442 0 468300 -3563.1456 -3563.1456 -4.3275922 133.98975 100.04754 -247.02007 -3563.1456 0 468400 -3563.1457 -3563.1457 4.3009019 -1.6218599 8.262137 6.2624286 -3563.1457 0 468500 -3563.1457 -3563.1457 -4.15006 6.6505051 -4.7464892 -14.354196 -3563.1457 0 468600 -3563.1457 -3563.1457 -1.4524496 -3.1419042 3.5661984 -4.7816429 -3563.1457 0 468700 -3563.1457 -3563.1457 -0.92201364 -3.1076603 1.8348216 -1.4932022 -3563.1457 0 468800 -3563.1457 -3563.1457 -0.11742374 -0.36297544 -0.36785869 0.37856291 -3563.1457 0 468832 -3563.1457 -3563.1457 -0.018614482 -0.01643026 0.0042341606 -0.043647346 -3563.1457 0 Loop time of 1.396 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.97261223 -3563.14567893 -3563.14567893 Force two-norm initial, final = 32.4712 6.4451e-05 Force max component initial, final = 30.7347 4.61781e-05 Final line search alpha, max atom move = 1 4.61781e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92167 | 0.92167 | 0.92167 | 0.0 | 66.02 Neigh | 0.30043 | 0.30043 | 0.30043 | 0.0 | 21.52 Comm | 0.058069 | 0.058069 | 0.058069 | 0.0 | 4.16 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.1149 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 273 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 : 468832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468832 -3561.2334 -3561.2334 9361.772 -2964.0277 3034.4962 28014.847 -3561.2334 0 468900 -3561.3846 -3561.3846 -2521.0074 -1895.4268 -5394.9136 -272.68172 -3561.3846 0 469000 -3561.3884 -3561.3884 -465.02757 -329.95079 -484.73744 -580.39449 -3561.3884 0 469100 -3561.3886 -3561.3886 -4.0820451 59.698665 -75.402092 3.4572918 -3561.3886 0 469200 -3561.3886 -3561.3886 -4.360216 -3.836461 -3.9805354 -5.2636515 -3561.3886 0 469300 -3561.3886 -3561.3886 -10.94236 -10.419171 -7.4990266 -14.908882 -3561.3886 0 469400 -3561.3886 -3561.3886 -0.30388454 -0.57411238 -0.3877866 0.05024537 -3561.3886 0 469500 -3561.3886 -3561.3886 0.018497531 0.1256962 0.0012161089 -0.071419716 -3561.3886 0 469600 -3561.3886 -3561.3886 0.0034502784 -0.008048853 -0.012404511 0.030804199 -3561.3886 0 469700 -3561.3886 -3561.3886 3.8578073e-05 0.00044716891 -9.7209821e-05 -0.00023422488 -3561.3886 0 469800 -3561.3886 -3561.3886 1.315217e-07 9.7861996e-07 -4.7585488e-07 -1.0819998e-07 -3561.3886 0 469888 -3561.3886 -3561.3886 7.6637937e-07 1.2013932e-06 5.770412e-07 5.2070373e-07 -3561.3886 0 Loop time of 1.92131 on 1 procs for 1056 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 = -3561.23335264 -3561.38861065 -3561.38861065 Force two-norm initial, final = 31.1897 1.51929e-09 Force max component initial, final = 29.6526 1.27225e-09 Final line search alpha, max atom move = 1 1.27225e-09 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 70.43 Neigh | 0.32133 | 0.32133 | 0.32133 | 0.0 | 16.72 Comm | 0.076907 | 0.076907 | 0.076907 | 0.0 | 4.00 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.06 Other | | 0.1685 | | | 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: 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 = 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 : 469888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469888 -3559.728 -3559.728 8055.341 -2845.7468 2582.5448 24429.225 -3559.728 0 469900 -3559.8252 -3559.8252 -360.52819 -1330.7698 256.45702 -7.2717813 -3559.8252 0 470000 -3559.8475 -3559.8475 255.74156 1010.0297 600.73313 -843.53817 -3559.8475 0 470100 -3559.8482 -3559.8482 18.197372 103.03128 -98.852267 50.413105 -3559.8482 0 470200 -3559.8483 -3559.8483 5.6197685 7.4693342 -0.80409403 10.194065 -3559.8483 0 470300 -3559.8483 -3559.8483 0.2959025 0.92493169 0.086133025 -0.12335722 -3559.8483 0 470400 -3559.8483 -3559.8483 -0.13459508 0.10988992 -0.024443699 -0.48923147 -3559.8483 0 470500 -3559.8483 -3559.8483 -0.025439791 0.26149448 -0.12695837 -0.21085549 -3559.8483 0 470600 -3559.8483 -3559.8483 0.011243519 0.096908885 -0.012711106 -0.050467223 -3559.8483 0 470700 -3559.8483 -3559.8483 0.00010753448 0.00015558265 5.8671263e-05 0.00010834953 -3559.8483 0 470715 -3559.8483 -3559.8483 0.00017014193 3.3882361e-05 -2.7749289e-05 0.00050429273 -3559.8483 0 Loop time of 1.51608 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 = -3559.72801936 -3559.84828335 -3559.84828335 Force two-norm initial, final = 27.2352 5.38168e-07 Force max component initial, final = 25.8676 5.33972e-07 Final line search alpha, max atom move = 1 5.33972e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 70.76 Neigh | 0.24755 | 0.24755 | 0.24755 | 0.0 | 16.33 Comm | 0.059904 | 0.059904 | 0.059904 | 0.0 | 3.95 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1348 | | | 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: 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 = 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 : 470715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470715 -3558.4852 -3558.4852 6740.0463 -2302.6979 2090.3106 20432.526 -3558.4852 0 470800 -3558.5683 -3558.5683 -435.56766 -858.6057 -608.119 160.02172 -3558.5683 0 470900 -3558.5695 -3558.5695 24.913815 87.969891 2.8300242 -16.058469 -3558.5695 0 471000 -3558.5695 -3558.5695 15.306921 23.075554 25.380077 -2.5348688 -3558.5695 0 471100 -3558.5695 -3558.5695 -0.89230901 -29.84899 -14.497588 41.669651 -3558.5695 0 471200 -3558.5695 -3558.5695 -0.78582672 -7.7375307 2.9179869 2.4620637 -3558.5695 0 471300 -3558.5695 -3558.5695 -0.041795735 -0.047613344 0.027436151 -0.10521001 -3558.5695 0 471400 -3558.5695 -3558.5695 -0.0024730118 0.041157083 0.021943349 -0.070519468 -3558.5695 0 471500 -3558.5695 -3558.5695 -2.2880946e-05 -1.0854584e-05 -3.9395081e-05 -1.8393174e-05 -3558.5695 0 471586 -3558.5695 -3558.5695 -3.6708338e-07 2.3680668e-07 -9.3510202e-07 -4.0295481e-07 -3558.5695 0 Loop time of 1.63155 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.4851587 -3558.56953653 -3558.56953653 Force two-norm initial, final = 22.7529 1.24684e-09 Force max component initial, final = 21.6432 9.90779e-10 Final line search alpha, max atom move = 1 9.90779e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 68.95 Neigh | 0.29922 | 0.29922 | 0.29922 | 0.0 | 18.34 Comm | 0.065764 | 0.065764 | 0.065764 | 0.0 | 4.03 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1405 | | | 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: 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 = 271 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 : 471586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471586 -3557.5168 -3557.5168 5210.9267 -1939.6268 1601.4884 15970.918 -3557.5168 0 471600 -3557.5588 -3557.5588 -418.64356 605.62904 -1267.387 -594.17269 -3557.5588 0 471700 -3557.5688 -3557.5688 -35.451632 -11.635394 -51.757916 -42.961586 -3557.5688 0 471800 -3557.5689 -3557.5689 53.634957 81.269287 10.596584 69.039002 -3557.5689 0 471900 -3557.5689 -3557.5689 8.9723689 8.5766876 1.97226 16.368159 -3557.5689 0 472000 -3557.5689 -3557.5689 -0.95810701 0.11369901 -1.2817254 -1.7062946 -3557.5689 0 472100 -3557.5689 -3557.5689 0.011386509 -0.013730393 -0.089737833 0.13762775 -3557.5689 0 472200 -3557.5689 -3557.5689 0.0050322295 0.017930202 0.03359249 -0.036426004 -3557.5689 0 472300 -3557.5689 -3557.5689 8.5962601e-05 0.0091803629 -0.0072634862 -0.0016589889 -3557.5689 0 472392 -3557.5689 -3557.5689 1.4518677e-05 8.2999614e-06 2.0172761e-05 1.5083308e-05 -3557.5689 0 Loop time of 1.45494 on 1 procs for 806 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 = -3557.51676389 -3557.56886895 -3557.56886895 Force two-norm initial, final = 17.7944 2.92217e-08 Force max component initial, final = 16.9224 2.13792e-08 Final line search alpha, max atom move = 1 2.13792e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 68.93 Neigh | 0.27063 | 0.27063 | 0.27063 | 0.0 | 18.60 Comm | 0.057549 | 0.057549 | 0.057549 | 0.0 | 3.96 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1228 | | | 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: 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 = 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 : 472392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472392 -3556.8243 -3556.8243 3821.74 -1501.4965 1200.077 11766.64 -3556.8243 0 472400 -3556.8421 -3556.8421 -1391.1741 -968.40576 -3519.6487 314.53227 -3556.8421 0 472500 -3556.8517 -3556.8517 -120.10607 -353.98539 -227.77629 221.44347 -3556.8517 0 472600 -3556.8517 -3556.8517 12.98137 -9.4658094 23.73027 24.679648 -3556.8517 0 472700 -3556.8517 -3556.8517 0.54752937 2.7102991 4.4710904 -5.5388014 -3556.8517 0 472800 -3556.8517 -3556.8517 0.62247914 -2.0079765 7.8972373 -4.0218235 -3556.8517 0 472869 -3556.8517 -3556.8517 0.46245634 1.3833256 0.085642421 -0.081599016 -3556.8517 0 Loop time of 0.942283 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.82431085 -3556.85171422 -3556.85171422 Force two-norm initial, final = 13.0919 0.00150127 Force max component initial, final = 12.4706 0.00146639 Final line search alpha, max atom move = 1 0.00146639 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59305 | 0.59305 | 0.59305 | 0.0 | 62.94 Neigh | 0.23476 | 0.23476 | 0.23476 | 0.0 | 24.91 Comm | 0.039991 | 0.039991 | 0.039991 | 0.0 | 4.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.07384 | | | 7.84 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: 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 = 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 : 472869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472869 -3556.4095 -3556.4095 2278.6196 -729.07218 675.56085 6889.3703 -3556.4095 0 472900 -3556.4188 -3556.4188 -403.67552 -605.74142 -199.99891 -405.28622 -3556.4188 0 473000 -3556.4194 -3556.4194 64.211814 -28.709095 24.922826 196.42171 -3556.4194 0 473100 -3556.4195 -3556.4195 -2.6981452 -4.5055939 4.0641929 -7.6530345 -3556.4195 0 473200 -3556.4195 -3556.4195 -3.1452279 -2.3218119 -3.4874205 -3.6264514 -3556.4195 0 473300 -3556.4195 -3556.4195 0.091777377 0.13313198 -0.02251953 0.16471968 -3556.4195 0 473400 -3556.4195 -3556.4195 -0.075446101 -0.11855491 0.00127801 -0.10906141 -3556.4195 0 473500 -3556.4195 -3556.4195 -0.026721471 0.16049564 -0.20310495 -0.037555107 -3556.4195 0 473600 -3556.4195 -3556.4195 -0.04457851 -0.098328645 -0.027037431 -0.0083694538 -3556.4195 0 473700 -3556.4195 -3556.4195 -0.0013813821 0.00015561416 -0.00091429733 -0.0033854632 -3556.4195 0 473800 -3556.4195 -3556.4195 0.00086775274 0.001588671 0.00032802576 0.00068656146 -3556.4195 0 473900 -3556.4195 -3556.4195 -3.2553356e-06 -5.2908181e-06 -5.2222731e-05 4.7747542e-05 -3556.4195 0 474000 -3556.4195 -3556.4195 1.177224e-07 9.5775202e-08 1.8922606e-07 6.8165949e-08 -3556.4195 0 474046 -3556.4195 -3556.4195 6.7129106e-07 1.9196016e-07 2.0649816e-06 -2.4306854e-07 -3556.4195 0 Loop time of 1.87208 on 1 procs for 1177 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.40952544 -3556.41945192 -3556.41945192 Force two-norm initial, final = 7.65777 2.22985e-09 Force max component initial, final = 7.30288 2.18915e-09 Final line search alpha, max atom move = 1 2.18915e-09 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 77.79 Neigh | 0.16425 | 0.16425 | 0.16425 | 0.0 | 8.77 Comm | 0.071153 | 0.071153 | 0.071153 | 0.0 | 3.80 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.07 Other | | 0.1789 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 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 : 474046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474046 -3556.2676 -3556.2676 798.25517 -306.93355 291.29692 2410.4021 -3556.2676 0 474100 -3556.2688 -3556.2688 13.911694 90.026785 2.3779112 -50.669615 -3556.2688 0 474200 -3556.2688 -3556.2688 26.482462 34.268084 2.4771648 42.702137 -3556.2688 0 474300 -3556.2688 -3556.2688 -2.9815104 -1.3803218 -8.671979 1.1077694 -3556.2688 0 474400 -3556.2688 -3556.2688 0.75124585 0.40093793 0.70243787 1.1503617 -3556.2688 0 474500 -3556.2688 -3556.2688 -0.030534642 7.0412476e-06 -0.083175485 -0.0084354812 -3556.2688 0 474600 -3556.2688 -3556.2688 -0.0099649311 -0.039468604 -0.0052142906 0.014788101 -3556.2688 0 474700 -3556.2688 -3556.2688 -0.0018264045 -0.0024558169 -0.00042877799 -0.0025946186 -3556.2688 0 474800 -3556.2688 -3556.2688 -0.0020578452 -0.0019155913 -0.0020459932 -0.0022119511 -3556.2688 0 474900 -3556.2688 -3556.2688 -7.3664302e-07 -8.7529509e-07 -3.1809781e-06 1.8463441e-06 -3556.2688 0 475000 -3556.2688 -3556.2688 7.8921875e-08 1.3279666e-08 3.3357295e-08 1.9012866e-07 -3556.2688 0 475008 -3556.2688 -3556.2688 7.835202e-08 3.7259979e-08 2.5582203e-08 1.7221388e-07 -3556.2688 0 Loop time of 1.5953 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.26762114 -3556.26884827 -3556.26884827 Force two-norm initial, final = 2.6902 2.10677e-10 Force max component initial, final = 2.55536 1.8257e-10 Final line search alpha, max atom move = 1 1.8257e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 77.40 Neigh | 0.14902 | 0.14902 | 0.14902 | 0.0 | 9.34 Comm | 0.060166 | 0.060166 | 0.060166 | 0.0 | 3.77 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.06 Other | | 0.1501 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 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 : 475008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475008 -3556.3986 -3556.3986 -700.37696 219.89406 -216.64681 -2104.3781 -3556.3986 0 475100 -3556.3995 -3556.3995 20.500898 10.400179 32.683993 18.418522 -3556.3995 0 475200 -3556.3995 -3556.3995 2.0299344 -5.4678722 7.4840274 4.0736479 -3556.3995 0 475300 -3556.3995 -3556.3995 -0.92104176 -3.0776358 1.9063573 -1.5918468 -3556.3995 0 475400 -3556.3995 -3556.3995 -0.03993793 -0.10462168 -0.11569368 0.10050157 -3556.3995 0 475469 -3556.3995 -3556.3995 0.12378596 0.2386783 0.033905237 0.09877435 -3556.3995 0 Loop time of 0.86708 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 = -3556.39860206 -3556.39949086 -3556.39949086 Force two-norm initial, final = 2.3312 0.000277885 Force max component initial, final = 2.23102 0.000253032 Final line search alpha, max atom move = 1 0.000253032 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60898 | 0.60898 | 0.60898 | 0.0 | 70.23 Neigh | 0.14664 | 0.14664 | 0.14664 | 0.0 | 16.91 Comm | 0.034622 | 0.034622 | 0.034622 | 0.0 | 3.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.07622 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 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 : 475469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475469 -3556.8036 -3556.8036 -2053.216 852.19128 -690.75925 -6321.08 -3556.8036 0 475500 -3556.8115 -3556.8115 -356.47638 76.813144 91.326944 -1237.5692 -3556.8115 0 475600 -3556.8122 -3556.8122 11.022852 -16.018815 46.853456 2.2339147 -3556.8122 0 475700 -3556.8123 -3556.8123 24.775985 34.068862 21.766156 18.492939 -3556.8123 0 475800 -3556.8123 -3556.8123 0.9465616 1.0303335 1.0047778 0.80457345 -3556.8123 0 475900 -3556.8123 -3556.8123 -1.2880404 -5.2993851 0.11993074 1.3153331 -3556.8123 0 476000 -3556.8123 -3556.8123 0.034592598 0.038952296 0.017819006 0.047006492 -3556.8123 0 476100 -3556.8123 -3556.8123 -5.8322552e-05 -0.00016709012 -0.00028329912 0.00027542159 -3556.8123 0 476101 -3556.8123 -3556.8123 -1.0037702e-05 2.8467643e-05 -2.8767837e-05 -2.9812913e-05 -3556.8123 0 Loop time of 1.15986 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 = -3556.80361004 -3556.81226131 -3556.81226131 Force two-norm initial, final = 7.04945 9.3743e-08 Force max component initial, final = 6.70125 3.1606e-08 Final line search alpha, max atom move = 1 3.1606e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80487 | 0.80487 | 0.80487 | 0.0 | 69.39 Neigh | 0.21032 | 0.21032 | 0.21032 | 0.0 | 18.13 Comm | 0.045995 | 0.045995 | 0.045995 | 0.0 | 3.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.09781 | | | 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: 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 = 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 : 476101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476101 -3557.4837 -3557.4837 -3337.548 1323.9674 -1003.4141 -10333.197 -3557.4837 0 476200 -3557.5078 -3557.5078 -295.52213 -518.25535 -302.60177 -65.709256 -3557.5078 0 476300 -3557.508 -3557.508 -26.426072 -16.518676 -8.9670723 -53.792469 -3557.508 0 476400 -3557.508 -3557.508 4.5403173 2.413214 3.8846708 7.3230672 -3557.508 0 476500 -3557.508 -3557.508 1.0804334 1.6408985 0.67290806 0.92749376 -3557.508 0 476600 -3557.508 -3557.508 -0.27125109 -0.15757338 -2.2461588 1.5899789 -3557.508 0 476700 -3557.508 -3557.508 0.069293674 0.049302685 0.12346407 0.035114266 -3557.508 0 476800 -3557.508 -3557.508 0.093841022 0.1325426 0.08928987 0.059690598 -3557.508 0 476900 -3557.508 -3557.508 0.024113646 0.015262465 0.042907669 0.014170804 -3557.508 0 477000 -3557.508 -3557.508 0.0013710142 0.0012824932 0.0015007703 0.0013297791 -3557.508 0 477100 -3557.508 -3557.508 5.0170856e-05 6.3335945e-05 -1.8029098e-05 0.00010520572 -3557.508 0 477200 -3557.508 -3557.508 8.0331394e-07 -1.8610827e-06 6.00532e-07 3.6704925e-06 -3557.508 0 477300 -3557.508 -3557.508 -7.1051331e-07 7.3395944e-07 -1.3338799e-06 -1.5316194e-06 -3557.508 0 477324 -3557.508 -3557.508 2.4859102e-07 6.2417749e-07 3.2107784e-07 -1.9948228e-07 -3557.508 0 Loop time of 2.11242 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.48365862 -3557.5079596 -3557.5079596 Force two-norm initial, final = 11.5133 7.86109e-10 Force max component initial, final = 10.9535 6.61518e-10 Final line search alpha, max atom move = 1 6.61518e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5822 | 1.5822 | 1.5822 | 0.0 | 74.90 Neigh | 0.25625 | 0.25625 | 0.25625 | 0.0 | 12.13 Comm | 0.079993 | 0.079993 | 0.079993 | 0.0 | 3.79 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.06 Other | | 0.1923 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 477324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477324 -3558.4402 -3558.4402 -4654.9226 1696.6549 -1403.1409 -14258.282 -3558.4402 0 477400 -3558.4858 -3558.4858 341.80285 -87.949619 491.96271 621.39547 -3558.4858 0 477500 -3558.4869 -3558.4869 1.3567258 40.794326 -19.831891 -16.892257 -3558.4869 0 477600 -3558.4869 -3558.4869 8.660266 21.512383 10.704059 -6.2356443 -3558.4869 0 477700 -3558.4869 -3558.4869 0.050575984 -0.51054531 -2.0707844 2.7330577 -3558.4869 0 477800 -3558.4869 -3558.4869 -0.10481151 0.22200883 0.87453151 -1.4109749 -3558.4869 0 477900 -3558.4869 -3558.4869 0.18041876 0.53833794 0.085356545 -0.082438214 -3558.4869 0 478000 -3558.4869 -3558.4869 -0.34497003 -0.093685501 -0.37851269 -0.5627119 -3558.4869 0 478100 -3558.4869 -3558.4869 0.00036281142 -0.0019459139 0.0024031566 0.00063119161 -3558.4869 0 478113 -3558.4869 -3558.4869 -0.014094582 -0.010667888 -0.018805469 -0.012810388 -3558.4869 0 Loop time of 1.41953 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.44021851 -3558.48692815 -3558.48692815 Force two-norm initial, final = 15.8747 2.89946e-05 Force max component initial, final = 15.1116 1.99267e-05 Final line search alpha, max atom move = 1 1.99267e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 71.59 Neigh | 0.22343 | 0.22343 | 0.22343 | 0.0 | 15.74 Comm | 0.055405 | 0.055405 | 0.055405 | 0.0 | 3.90 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1234 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 202 Dangerous builds = 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 : 478113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478113 -3559.6703 -3559.6703 -5923.7281 1971.3822 -1812.6385 -17929.928 -3559.6703 0 478200 -3559.7443 -3559.7443 36.209415 671.62481 -464.58572 -98.410843 -3559.7443 0 478300 -3559.7456 -3559.7456 -39.75646 -39.416078 -19.171408 -60.681893 -3559.7456 0 478400 -3559.7456 -3559.7456 -16.76588 -2.7472381 1.4705516 -49.020954 -3559.7456 0 478500 -3559.7456 -3559.7456 -0.051047678 -2.0933171 -0.25870101 2.1988751 -3559.7456 0 478600 -3559.7456 -3559.7456 -0.49359905 -8.9000965 7.8326652 -0.4133659 -3559.7456 0 478700 -3559.7456 -3559.7456 -0.00013941489 0.0016029104 -0.0010337031 -0.00098745202 -3559.7456 0 478800 -3559.7456 -3559.7456 -5.3229674e-07 -7.0248953e-06 -1.0322971e-06 6.4603022e-06 -3559.7456 0 478877 -3559.7456 -3559.7456 -2.4615089e-06 -2.0803523e-06 -2.8867728e-06 -2.4174017e-06 -3559.7456 0 Loop time of 1.54939 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 = -3559.6702525 -3559.74559861 -3559.74559861 Force two-norm initial, final = 19.9511 4.72151e-09 Force max component initial, final = 18.9985 3.058e-09 Final line search alpha, max atom move = 1 3.058e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0125 | 1.0125 | 1.0125 | 0.0 | 65.35 Neigh | 0.3459 | 0.3459 | 0.3459 | 0.0 | 22.33 Comm | 0.063522 | 0.063522 | 0.063522 | 0.0 | 4.10 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.06 Other | | 0.1264 | | | 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: 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 = 308 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 : 478877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478877 -3561.1608 -3561.1608 -6875.7103 2431.921 -2082.1746 -20976.877 -3561.1608 0 478900 -3561.253 -3561.253 -511.62423 -1577.1346 2492.0204 -2449.7585 -3561.253 0 479000 -3561.2668 -3561.2668 -68.32628 -169.41873 265.58206 -301.14217 -3561.2668 0 479100 -3561.2672 -3561.2672 29.984219 -11.859831 72.306992 29.505496 -3561.2672 0 479200 -3561.2672 -3561.2672 -8.204727 -24.261299 20.657179 -21.010061 -3561.2672 0 479300 -3561.2672 -3561.2672 -0.78158023 0.61028778 -1.0710018 -1.8840267 -3561.2672 0 479400 -3561.2672 -3561.2672 1.0609056 -3.0046826 0.96360191 5.2237976 -3561.2672 0 479500 -3561.2672 -3561.2672 -0.029818403 0.40125207 0.62333465 -1.1140419 -3561.2672 0 479580 -3561.2672 -3561.2672 -0.16232382 -0.089555788 1.3654247 -1.7628404 -3561.2672 0 Loop time of 1.34408 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.16076502 -3561.26719305 -3561.26719305 Force two-norm initial, final = 23.3699 0.00239704 Force max component initial, final = 22.2204 0.00186739 Final line search alpha, max atom move = 1 0.00186739 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86973 | 0.86973 | 0.86973 | 0.0 | 64.71 Neigh | 0.31555 | 0.31555 | 0.31555 | 0.0 | 23.48 Comm | 0.054917 | 0.054917 | 0.054917 | 0.0 | 4.09 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.103 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 300 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479580 -3562.8743 -3562.8743 -7712.6415 2681.8335 -2361.5424 -23458.216 -3562.8743 0 479600 -3562.9912 -3562.9912 -5351.3783 -2854.6468 -3901.7172 -9297.7708 -3562.9912 0 479700 -3563.0099 -3563.0099 -458.52696 -77.311439 -1191.1779 -107.0915 -3563.0099 0 479800 -3563.0104 -3563.0104 75.856544 107.73578 -4.3600845 124.19393 -3563.0104 0 479900 -3563.0104 -3563.0104 2.2300486 7.332089 9.4654846 -10.107428 -3563.0104 0 480000 -3563.0104 -3563.0104 0.031857437 0.010477762 -0.062308766 0.14740332 -3563.0104 0 480100 -3563.0104 -3563.0104 -0.069141244 -0.11298018 -0.21821792 0.12377436 -3563.0104 0 480200 -3563.0104 -3563.0104 9.4368111e-05 0.001137817 -0.00069302312 -0.00016168958 -3563.0104 0 480300 -3563.0104 -3563.0104 -2.5808503e-05 2.4206181e-05 -0.00013204082 3.0409132e-05 -3563.0104 0 480352 -3563.0104 -3563.0104 -3.1929136e-07 -3.6535046e-07 -1.8988576e-07 -4.0263788e-07 -3563.0104 0 Loop time of 1.43167 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.87427972 -3563.01040692 -3563.01040692 Force two-norm initial, final = 26.1407 1.3117e-09 Force max component initial, final = 24.8402 4.26376e-10 Final line search alpha, max atom move = 1 4.26376e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9862 | 0.9862 | 0.9862 | 0.0 | 68.88 Neigh | 0.26696 | 0.26696 | 0.26696 | 0.0 | 18.65 Comm | 0.057524 | 0.057524 | 0.057524 | 0.0 | 4.02 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.06 Other | | 0.1199 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 249 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480352 -3564.7373 -3564.7373 -8388.9594 2660.7432 -2840.9322 -24986.689 -3564.7373 0 480400 -3564.8864 -3564.8864 -1061.7833 -647.53261 -641.02191 -1896.7955 -3564.8864 0 480500 -3564.8924 -3564.8924 167.18474 70.042485 247.2144 184.29734 -3564.8924 0 480600 -3564.8925 -3564.8925 16.966849 2.6467048 21.801191 26.452652 -3564.8925 0 480700 -3564.8926 -3564.8926 2.2061772 14.036772 -12.864751 5.4465109 -3564.8926 0 480800 -3564.8926 -3564.8926 -2.065382 -2.9093787 -2.1278314 -1.158936 -3564.8926 0 480900 -3564.8926 -3564.8926 -0.44933306 -0.11856508 -0.38014108 -0.84929302 -3564.8926 0 480918 -3564.8926 -3564.8926 -0.36695757 -0.033416923 0.15015829 -1.2176141 -3564.8926 0 Loop time of 1.19814 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.73728452 -3564.89256057 -3564.89256057 Force two-norm initial, final = 27.8522 0.00152509 Force max component initial, final = 26.4485 0.00128892 Final line search alpha, max atom move = 1 0.00128892 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71587 | 0.71587 | 0.71587 | 0.0 | 59.75 Neigh | 0.34235 | 0.34235 | 0.34235 | 0.0 | 28.57 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 4.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.08744 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 310 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480918 -3566.6091 -3566.6091 -8159.2064 2701.9093 -2906.1895 -24273.339 -3566.6091 0 481000 -3566.7563 -3566.7563 344.75248 367.73435 604.79279 61.730299 -3566.7563 0 481100 -3566.7587 -3566.7587 -129.50416 -77.744294 -127.40763 -183.36055 -3566.7587 0 481200 -3566.7588 -3566.7588 -4.5895094 -1.5101648 -2.5892682 -9.6690952 -3566.7588 0 481300 -3566.7588 -3566.7588 0.80516938 -1.2752489 0.55036339 3.1403936 -3566.7588 0 481400 -3566.7588 -3566.7588 0.1204311 -0.071161177 -1.268926 1.7013804 -3566.7588 0 481500 -3566.7588 -3566.7588 0.42659175 0.043377311 1.0888303 0.14756765 -3566.7588 0 481600 -3566.7588 -3566.7588 0.12729774 0.076450008 0.13756781 0.16787541 -3566.7588 0 481694 -3566.7588 -3566.7588 -0.076179342 -0.13143248 -0.05794906 -0.039156483 -3566.7588 0 Loop time of 1.4228 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.60912895 -3566.75880884 -3566.75880884 Force two-norm initial, final = 27.1088 0.000222397 Force max component initial, final = 25.6831 0.000138992 Final line search alpha, max atom move = 1 0.000138992 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99093 | 0.99093 | 0.99093 | 0.0 | 69.65 Neigh | 0.25262 | 0.25262 | 0.25262 | 0.0 | 17.76 Comm | 0.057104 | 0.057104 | 0.057104 | 0.0 | 4.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1211 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 481694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481694 -3568.2581 -3568.2581 -7206.6581 2377.9629 -2874.705 -21123.232 -3568.2581 0 481700 -3568.3339 -3568.3339 1424.0244 2458.2067 363.68566 1450.1809 -3568.3339 0 481800 -3568.3696 -3568.3696 9.0587181 396.12028 -446.81189 77.867769 -3568.3696 0 481900 -3568.3699 -3568.3699 8.5191593 28.746358 47.927415 -51.116295 -3568.3699 0 482000 -3568.3699 -3568.3699 -5.2399208 -6.5403925 -6.3241264 -2.8552434 -3568.3699 0 482100 -3568.3699 -3568.3699 -0.16740931 0.1859352 -1.2060663 0.51790314 -3568.3699 0 482200 -3568.3699 -3568.3699 1.6645026 -1.2406885 -0.29697429 6.5311707 -3568.3699 0 482300 -3568.3699 -3568.3699 -0.035101997 1.3139898 -0.20342524 -1.2158705 -3568.3699 0 482400 -3568.3699 -3568.3699 0.043541919 0.060327367 0.0850225 -0.014724109 -3568.3699 0 482500 -3568.3699 -3568.3699 0.041342965 0.0050606816 0.08606738 0.032900832 -3568.3699 0 482600 -3568.3699 -3568.3699 4.2575956e-06 1.4229388e-06 5.4322987e-06 5.9175492e-06 -3568.3699 0 482700 -3568.3699 -3568.3699 -1.5847574e-06 -1.7878639e-06 -2.1385433e-06 -8.2786513e-07 -3568.3699 0 482742 -3568.3699 -3568.3699 5.6232501e-08 -6.9539002e-09 1.3046332e-07 4.5188087e-08 -3568.3699 0 Loop time of 1.79718 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.25806005 -3568.36989178 -3568.36989178 Force two-norm initial, final = 23.6284 2.0098e-10 Force max component initial, final = 22.3414 1.37954e-10 Final line search alpha, max atom move = 1 1.37954e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 73.12 Neigh | 0.25766 | 0.25766 | 0.25766 | 0.0 | 14.34 Comm | 0.069165 | 0.069165 | 0.069165 | 0.0 | 3.85 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.06 Other | | 0.1548 | | | 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: 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 = 242 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482742 -3569.3721 -3569.3721 -4596.2735 2168.5812 -2308.2502 -13649.152 -3569.3721 0 482800 -3569.4173 -3569.4173 -686.25471 187.45143 -487.57637 -1758.6392 -3569.4173 0 482900 -3569.4196 -3569.4196 -38.643368 -39.640932 -36.595327 -39.693845 -3569.4196 0 483000 -3569.4197 -3569.4197 -1.2891031 -0.65563872 -1.7055145 -1.506156 -3569.4197 0 483100 -3569.4197 -3569.4197 1.7337005 4.3432549 -1.3509589 2.2088056 -3569.4197 0 483200 -3569.4197 -3569.4197 -0.02890097 -0.0035079073 -0.060071994 -0.023123008 -3569.4197 0 483233 -3569.4197 -3569.4197 0.00032945787 0.00058555127 0.0013764727 -0.00097365039 -3569.4197 0 Loop time of 0.951778 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.37207418 -3569.41970348 -3569.41970348 Force two-norm initial, final = 15.4523 2.39971e-06 Force max component initial, final = 14.4316 1.4552e-06 Final line search alpha, max atom move = 1 1.4552e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61391 | 0.61391 | 0.61391 | 0.0 | 64.50 Neigh | 0.22496 | 0.22496 | 0.22496 | 0.0 | 23.64 Comm | 0.039216 | 0.039216 | 0.039216 | 0.0 | 4.12 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.07307 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 214 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 : 483233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483233 -3569.6321 -3569.6321 -959.0686 1482.0984 -1392.7087 -2966.5956 -3569.6321 0 483300 -3569.6343 -3569.6343 51.226018 176.61735 -1.5944565 -21.344843 -3569.6343 0 483400 -3569.6343 -3569.6343 3.172204 2.1349937 6.8098692 0.57174911 -3569.6343 0 483500 -3569.6343 -3569.6343 0.52364632 0.37062298 1.8552929 -0.65497694 -3569.6343 0 483600 -3569.6343 -3569.6343 -0.12892309 -0.041397169 -0.2249251 -0.120447 -3569.6343 0 483700 -3569.6343 -3569.6343 0.080795405 0.14985445 0.033992457 0.058539307 -3569.6343 0 483800 -3569.6343 -3569.6343 -0.00045767784 -0.00076096801 0.00071697858 -0.0013290441 -3569.6343 0 483900 -3569.6343 -3569.6343 -0.00020302982 -0.00038138009 -0.00014007321 -8.7636145e-05 -3569.6343 0 484000 -3569.6343 -3569.6343 1.38251e-06 1.7887662e-07 2.4134456e-06 1.5552079e-06 -3569.6343 0 484010 -3569.6343 -3569.6343 -2.8698341e-06 -1.5398632e-06 -3.8872408e-06 -3.1823983e-06 -3569.6343 0 Loop time of 1.33786 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.63208519 -3569.63432268 -3569.63432268 Force two-norm initial, final = 3.92066 5.5595e-09 Force max component initial, final = 3.13604 4.10929e-09 Final line search alpha, max atom move = 1 4.10929e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 76.19 Neigh | 0.14347 | 0.14347 | 0.14347 | 0.0 | 10.72 Comm | 0.050413 | 0.050413 | 0.050413 | 0.0 | 3.77 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1237 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 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 : 484010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484010 -3568.8997 -3568.8997 3419.9679 674.28325 -234.50664 9820.1271 -3568.8997 0 484100 -3568.9216 -3568.9216 -59.784054 -93.083729 -6.6251759 -79.643258 -3568.9216 0 484200 -3568.9219 -3568.9219 17.711865 4.1211134 7.8879976 41.126485 -3568.9219 0 484300 -3568.9219 -3568.9219 -0.96487008 0.0064467543 -2.2904636 -0.61059339 -3568.9219 0 484400 -3568.9219 -3568.9219 3.176419 7.870654 1.7915927 -0.13298952 -3568.9219 0 484486 -3568.9219 -3568.9219 0.50868185 -0.33362489 1.8112502 0.048420253 -3568.9219 0 Loop time of 0.97234 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.8996814 -3568.92188156 -3568.92188156 Force two-norm initial, final = 10.8753 0.00225731 Force max component initial, final = 10.3806 0.00191489 Final line search alpha, max atom move = 1 0.00191489 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 62.42 Neigh | 0.25081 | 0.25081 | 0.25081 | 0.0 | 25.79 Comm | 0.040599 | 0.040599 | 0.040599 | 0.0 | 4.18 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.07336 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 230 Dangerous builds = 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 : 484486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484486 -3567.3359 -3567.3359 7374.2833 -240.41672 930.87811 21432.388 -3567.3359 0 484500 -3567.418 -3567.418 -2019.7885 2241.1281 -3412.1496 -4888.3439 -3567.418 0 484600 -3567.437 -3567.437 -43.339263 140.96564 -36.054773 -234.92865 -3567.437 0 484700 -3567.4371 -3567.4371 31.64132 27.750067 15.724985 51.448908 -3567.4371 0 484800 -3567.4371 -3567.4371 19.350246 -9.8256411 26.386522 41.489859 -3567.4371 0 484900 -3567.4371 -3567.4371 2.8258995 15.849141 0.6016418 -7.9730848 -3567.4371 0 485000 -3567.4371 -3567.4371 0.61619619 0.31206983 1.207904 0.32861475 -3567.4371 0 485100 -3567.4371 -3567.4371 -0.051071969 -0.072631341 -0.065392493 -0.015192074 -3567.4371 0 485116 -3567.4371 -3567.4371 -0.040574803 -0.17905022 0.18239309 -0.12506728 -3567.4371 0 Loop time of 1.22091 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.33588232 -3567.4370883 -3567.4370883 Force two-norm initial, final = 23.7029 0.000313618 Force max component initial, final = 22.6588 0.000192879 Final line search alpha, max atom move = 1 0.000192879 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77842 | 0.77842 | 0.77842 | 0.0 | 63.76 Neigh | 0.29879 | 0.29879 | 0.29879 | 0.0 | 24.47 Comm | 0.050969 | 0.050969 | 0.050969 | 0.0 | 4.17 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.05 Other | | 0.09192 | | | 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: 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 = 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 : 485116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485116 -3565.3007 -3565.3007 9968.3002 -1387.0073 1675.9136 29615.994 -3565.3007 0 485200 -3565.4805 -3565.4805 331.75902 -245.16192 1236.3725 4.066482 -3565.4805 0 485300 -3565.4825 -3565.4825 67.281849 107.5188 131.99272 -37.66597 -3565.4825 0 485400 -3565.4825 -3565.4825 52.004641 162.48429 -19.005176 12.534811 -3565.4825 0 485500 -3565.4825 -3565.4825 -5.766743 0.31908334 -15.629882 -1.9894307 -3565.4825 0 485600 -3565.4825 -3565.4825 1.9258629 10.512666 -9.0737527 4.3386749 -3565.4825 0 485700 -3565.4825 -3565.4825 1.3089934 3.0736833 0.54205122 0.31124577 -3565.4825 0 485800 -3565.4825 -3565.4825 -0.14185569 0.13281301 -0.43593335 -0.12244672 -3565.4825 0 485900 -3565.4825 -3565.4825 -0.12747958 -0.067763272 -0.1043764 -0.21029906 -3565.4825 0 485911 -3565.4825 -3565.4825 -0.032565743 -0.031537352 -0.034144451 -0.032015428 -3565.4825 0 Loop time of 1.50813 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.30071715 -3565.48250872 -3565.48250872 Force two-norm initial, final = 32.7697 7.55618e-05 Force max component initial, final = 31.3198 3.61208e-05 Final line search alpha, max atom move = 1 3.61208e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99528 | 0.99528 | 0.99528 | 0.0 | 65.99 Neigh | 0.33059 | 0.33059 | 0.33059 | 0.0 | 21.92 Comm | 0.06134 | 0.06134 | 0.06134 | 0.0 | 4.07 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1199 | | | 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: 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 = 300 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 : 485911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485911 -3563.1325 -3563.1325 11151.804 -1804.4614 2046.0013 33213.871 -3563.1325 0 486000 -3563.3527 -3563.3527 -267.17873 -360.15166 -136.40013 -304.98441 -3563.3527 0 486100 -3563.3544 -3563.3544 13.72883 24.396499 31.979289 -15.189298 -3563.3544 0 486200 -3563.3547 -3563.3547 -139.34486 -202.85799 -79.439031 -135.73755 -3563.3547 0 486300 -3563.3547 -3563.3547 -1.4977879 -3.3267009 -1.0569927 -0.10967 -3563.3547 0 486400 -3563.3547 -3563.3547 2.0390487 2.7303529 2.2129554 1.1738377 -3563.3547 0 486500 -3563.3547 -3563.3547 -0.90935633 -1.252296 -1.5088919 0.03311895 -3563.3547 0 486570 -3563.3547 -3563.3547 -0.27308953 -0.26379653 -0.42506371 -0.13040835 -3563.3547 0 Loop time of 1.306 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.13246566 -3563.35467336 -3563.35467336 Force two-norm initial, final = 36.7585 0.000560035 Force max component initial, final = 35.1384 0.000449868 Final line search alpha, max atom move = 1 0.000449868 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8504 | 0.8504 | 0.8504 | 0.0 | 65.12 Neigh | 0.29649 | 0.29649 | 0.29649 | 0.0 | 22.70 Comm | 0.053832 | 0.053832 | 0.053832 | 0.0 | 4.12 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.1044 | | | 7.99 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: 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 = 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 : 486570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486570 -3561.0525 -3561.0525 10883.059 -2519.6612 2047.0366 33121.802 -3561.0525 0 486600 -3561.257 -3561.257 -575.85042 138.95286 -1982.526 116.02192 -3561.257 0 486700 -3561.2703 -3561.2703 14.361341 -113.30272 77.68907 78.697672 -3561.2703 0 486800 -3561.2706 -3561.2706 6.5765598 6.2546448 4.5442152 8.9308194 -3561.2706 0 486900 -3561.2706 -3561.2706 -0.57377616 -1.4001747 -1.7315195 1.4103657 -3561.2706 0 487000 -3561.2706 -3561.2706 -2.5100927 -3.0755408 -1.9195609 -2.5351764 -3561.2706 0 487100 -3561.2706 -3561.2706 -0.025504949 -0.06204423 -0.093708332 0.079237717 -3561.2706 0 487200 -3561.2706 -3561.2706 0.016310572 -0.030838196 0.018112962 0.061656949 -3561.2706 0 487300 -3561.2706 -3561.2706 0.0081773441 0.0076031788 0.034221544 -0.017292691 -3561.2706 0 487400 -3561.2706 -3561.2706 -0.0027906627 0.011405585 -0.036034125 0.016256552 -3561.2706 0 487500 -3561.2706 -3561.2706 0.0016367777 0.0053217448 -0.00066727522 0.00025586358 -3561.2706 0 487600 -3561.2706 -3561.2706 -0.00015155761 -0.00018206236 -0.00025683124 -1.577924e-05 -3561.2706 0 487656 -3561.2706 -3561.2706 -4.3720782e-06 1.3588513e-05 -2.3860227e-05 -2.8445203e-06 -3561.2706 0 Loop time of 1.82196 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.05251662 -3561.27061937 -3561.27061937 Force two-norm initial, final = 36.6946 5.29546e-08 Force max component initial, final = 35.0569 2.52642e-08 Final line search alpha, max atom move = 1 2.52642e-08 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 74.03 Neigh | 0.23907 | 0.23907 | 0.23907 | 0.0 | 13.12 Comm | 0.071055 | 0.071055 | 0.071055 | 0.0 | 3.90 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.06 Other | | 0.1616 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 225 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 : 487656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487656 -3559.1755 -3559.1755 10345.241 -2427.5871 2168.7198 31294.592 -3559.1755 0 487700 -3559.3568 -3559.3568 -2303.8597 -2008.5078 234.93275 -5138.0042 -3559.3568 0 487800 -3559.3647 -3559.3647 -53.850676 -397.92747 91.142085 145.23336 -3559.3647 0 487900 -3559.3648 -3559.3648 7.1349795 -10.452176 55.517598 -23.660483 -3559.3648 0 488000 -3559.3648 -3559.3648 -10.166229 -6.7584362 -16.598536 -7.1417155 -3559.3648 0 488100 -3559.3648 -3559.3648 -2.8822731 -4.7758081 -4.2885417 0.41753034 -3559.3648 0 488200 -3559.3648 -3559.3648 0.011062972 0.092781524 0.4456131 -0.50520571 -3559.3648 0 488300 -3559.3648 -3559.3648 0.38417875 0.94466268 0.028809968 0.17906359 -3559.3648 0 488400 -3559.3648 -3559.3648 0.10172418 0.080818764 0.075353779 0.14899999 -3559.3648 0 488500 -3559.3648 -3559.3648 0.00014888141 -8.4921392e-05 -0.00011485142 0.00064641704 -3559.3648 0 488600 -3559.3648 -3559.3648 2.3278303e-07 -3.3761947e-08 -5.9707432e-07 1.3291853e-06 -3559.3648 0 488613 -3559.3648 -3559.3648 2.9743246e-07 9.1102917e-07 2.8297258e-07 -3.0170437e-07 -3559.3648 0 Loop time of 1.76177 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.17553627 -3559.36480222 -3559.36480222 Force two-norm initial, final = 34.6371 1.08849e-09 Force max component initial, final = 33.138 9.65208e-10 Final line search alpha, max atom move = 1 9.65208e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 69.18 Neigh | 0.32263 | 0.32263 | 0.32263 | 0.0 | 18.31 Comm | 0.070603 | 0.070603 | 0.070603 | 0.0 | 4.01 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.06 Other | | 0.1484 | | | 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: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 310 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 : 488613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488613 -3557.5591 -3557.5591 8812.6634 -2451.9399 1746.7303 27143.2 -3557.5591 0 488700 -3557.702 -3557.702 172.25367 325.51875 33.79113 157.45114 -3557.702 0 488800 -3557.7047 -3557.7047 -31.584216 -52.352259 -49.10614 6.7057503 -3557.7047 0 488900 -3557.7047 -3557.7047 2.0118262 -30.981635 -8.6902896 45.707403 -3557.7047 0 489000 -3557.7047 -3557.7047 -1.8057869 -4.4564385 -2.4695669 1.5086446 -3557.7047 0 489100 -3557.7047 -3557.7047 0.15482423 0.17439823 0.29187004 -0.001795573 -3557.7047 0 489200 -3557.7047 -3557.7047 0.28778233 -0.40078405 1.8396612 -0.57553012 -3557.7047 0 489300 -3557.7047 -3557.7047 0.008521475 -0.029811081 0.021045583 0.034329923 -3557.7047 0 489344 -3557.7047 -3557.7047 -0.0012728586 0.0042269735 -0.0064924079 -0.0015531413 -3557.7047 0 Loop time of 1.40417 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.55908659 -3557.70473456 -3557.70473456 Force two-norm initial, final = 30.0824 1.01898e-05 Force max component initial, final = 28.7549 6.88031e-06 Final line search alpha, max atom move = 1 6.88031e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92933 | 0.92933 | 0.92933 | 0.0 | 66.18 Neigh | 0.30265 | 0.30265 | 0.30265 | 0.0 | 21.55 Comm | 0.057296 | 0.057296 | 0.057296 | 0.0 | 4.08 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.06 Other | | 0.1139 | | | 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: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 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 : 489344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489344 -3556.2146 -3556.2146 7489.0442 -2202.2949 1488.3963 23181.031 -3556.2146 0 489400 -3556.316 -3556.316 207.33277 6.1968807 988.74139 -372.93997 -3556.316 0 489500 -3556.3189 -3556.3189 77.3876 43.95746 131.12636 57.078982 -3556.3189 0 489600 -3556.3191 -3556.3191 39.213191 17.912655 135.50131 -35.774394 -3556.3191 0 489700 -3556.3192 -3556.3192 31.206541 47.62532 5.3840733 40.61023 -3556.3192 0 489800 -3556.3192 -3556.3192 2.9943903 -1.1403254 2.0085744 8.1149217 -3556.3192 0 489900 -3556.3192 -3556.3192 -0.10571928 -3.1397927 0.91796002 1.9046749 -3556.3192 0 490000 -3556.3192 -3556.3192 -0.0074427229 -0.0086284165 -0.0010863265 -0.012613426 -3556.3192 0 490100 -3556.3192 -3556.3192 4.3534809e-06 6.381341e-06 -8.9885024e-06 1.5667604e-05 -3556.3192 0 490200 -3556.3192 -3556.3192 1.0791107e-07 -7.767975e-07 1.5252386e-07 9.4800684e-07 -3556.3192 0 490214 -3556.3192 -3556.3192 -2.9614647e-07 -1.0375218e-07 -4.6381825e-07 -3.2086897e-07 -3556.3192 0 Loop time of 1.55767 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.21457383 -3556.31916104 -3556.31916104 Force two-norm initial, final = 25.6657 6.53052e-10 Force max component initial, final = 24.5672 4.91704e-10 Final line search alpha, max atom move = 1 4.91704e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 69.75 Neigh | 0.27791 | 0.27791 | 0.27791 | 0.0 | 17.84 Comm | 0.061903 | 0.061903 | 0.061903 | 0.0 | 3.97 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1303 | | | 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: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 272 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 : 490214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490214 -3555.1474 -3555.1474 5888.0349 -1794.6414 1155.5709 18303.175 -3555.1474 0 490300 -3555.213 -3555.213 -928.84593 -1020.2326 101.85366 -1868.1589 -3555.213 0 490400 -3555.2144 -3555.2144 0.78878281 19.811993 -3.9361461 -13.509498 -3555.2144 0 490500 -3555.2144 -3555.2144 -3.0907263 -8.112563 2.8123378 -3.9719537 -3555.2144 0 490600 -3555.2144 -3555.2144 1.1701744 1.4934275 0.8265463 1.1905494 -3555.2144 0 490700 -3555.2144 -3555.2144 0.3888593 3.6932053 -0.2811755 -2.2454518 -3555.2144 0 490800 -3555.2144 -3555.2144 -0.10225366 0.15921426 -0.24607585 -0.21989938 -3555.2144 0 490900 -3555.2144 -3555.2144 0.02968857 -0.20242904 0.12214928 0.16934547 -3555.2144 0 491000 -3555.2144 -3555.2144 -0.021796667 -0.10965865 -0.036687904 0.080956552 -3555.2144 0 491100 -3555.2144 -3555.2144 0.0016949807 0.0055250378 -0.00017073782 -0.00026935804 -3555.2144 0 491200 -3555.2144 -3555.2144 -9.184133e-05 -0.00015280776 -0.00011951141 -3.20482e-06 -3555.2144 0 491300 -3555.2144 -3555.2144 3.9545563e-06 3.9246859e-06 -6.1328677e-07 8.5522697e-06 -3555.2144 0 491400 -3555.2144 -3555.2144 5.0133268e-08 5.4600544e-08 8.0885165e-08 1.4914093e-08 -3555.2144 0 491408 -3555.2144 -3555.2144 -2.3106094e-07 -1.8233424e-07 -3.3767899e-07 -1.7316959e-07 -3555.2144 0 Loop time of 2.00308 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.1473699 -3555.2143772 -3555.2143772 Force two-norm initial, final = 20.2798 4.58751e-10 Force max component initial, final = 19.4043 3.58084e-10 Final line search alpha, max atom move = 1 3.58084e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 75.80 Neigh | 0.22471 | 0.22471 | 0.22471 | 0.0 | 11.22 Comm | 0.075745 | 0.075745 | 0.075745 | 0.0 | 3.78 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.07 Other | | 0.1827 | | | 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: 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 = 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 : 491408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491408 -3554.352 -3554.352 4268.5971 -1594.355 796.5683 13603.578 -3554.352 0 491500 -3554.3893 -3554.3893 143.16744 114.82667 375.30105 -60.625406 -3554.3893 0 491600 -3554.3896 -3554.3896 -4.3097232 2.4324194 -15.625777 0.26418822 -3554.3896 0 491700 -3554.3896 -3554.3896 3.9727632 34.743803 -41.250019 18.424505 -3554.3896 0 491800 -3554.3896 -3554.3896 -1.1644287 -0.18007606 -2.2587723 -1.0544378 -3554.3896 0 491874 -3554.3896 -3554.3896 -0.16054328 -0.15100595 -0.14893801 -0.18168586 -3554.3896 0 Loop time of 0.96411 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.3520098 -3554.38958275 -3554.38958275 Force two-norm initial, final = 15.096 0.000538307 Force max component initial, final = 14.426 0.000192669 Final line search alpha, max atom move = 1 0.000192669 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61697 | 0.61697 | 0.61697 | 0.0 | 63.99 Neigh | 0.22827 | 0.22827 | 0.22827 | 0.0 | 23.68 Comm | 0.040117 | 0.040117 | 0.040117 | 0.0 | 4.16 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.05 Other | | 0.07811 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 208 Dangerous builds = 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 : 491874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491874 -3553.8237 -3553.8237 2874.9971 -1032.3466 575.18769 9082.1501 -3553.8237 0 491900 -3553.8391 -3553.8391 201.93273 -260.3692 129.76076 736.40664 -3553.8391 0 492000 -3553.8406 -3553.8406 59.357667 10.099253 120.77973 47.194018 -3553.8406 0 492100 -3553.8406 -3553.8406 -6.6983714 1.7915718 -15.201737 -6.6849495 -3553.8406 0 492200 -3553.8406 -3553.8406 0.40663336 1.4114419 0.16729271 -0.35883456 -3553.8406 0 492300 -3553.8406 -3553.8406 -3.5989361 0.70294922 -6.3850131 -5.1147445 -3553.8406 0 492400 -3553.8406 -3553.8406 -0.23295672 -0.14418258 -0.61886132 0.064173747 -3553.8406 0 492500 -3553.8406 -3553.8406 -0.0030916856 -0.01347388 -0.0056626638 0.009861487 -3553.8406 0 492600 -3553.8406 -3553.8406 -4.8625502e-05 4.757534e-05 6.3914921e-05 -0.00025736677 -3553.8406 0 492700 -3553.8406 -3553.8406 2.6537526e-07 1.4476145e-06 -1.2388387e-06 5.8735004e-07 -3553.8406 0 492708 -3553.8406 -3553.8406 5.4150741e-07 -5.2478751e-07 -6.5391533e-07 2.8032251e-06 -3553.8406 0 Loop time of 1.4709 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.82367282 -3553.84061566 -3553.84061566 Force two-norm initial, final = 10.0713 3.18178e-09 Force max component initial, final = 9.63324 2.97332e-09 Final line search alpha, max atom move = 1 2.97332e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 72.80 Neigh | 0.20943 | 0.20943 | 0.20943 | 0.0 | 14.24 Comm | 0.057965 | 0.057965 | 0.057965 | 0.0 | 3.94 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1316 | | | 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: 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 = 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 : 492708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492708 -3553.559 -3553.559 1495.5429 -378.80581 285.11274 4580.3219 -3553.559 0 492800 -3553.5634 -3553.5634 23.600058 87.666126 9.6009043 -26.466857 -3553.5634 0 492900 -3553.5634 -3553.5634 2.366641 3.2485636 3.0033583 0.84800118 -3553.5634 0 493000 -3553.5634 -3553.5634 0.88780934 1.2044376 1.0703969 0.38859358 -3553.5634 0 493056 -3553.5634 -3553.5634 0.28221046 -0.88531981 0.92373632 0.80821486 -3553.5634 0 Loop time of 0.664361 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.55904057 -3553.56339345 -3553.56339345 Force two-norm initial, final = 5.06399 0.00169487 Force max component initial, final = 4.85896 0.000979998 Final line search alpha, max atom move = 1 0.000979998 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43089 | 0.43089 | 0.43089 | 0.0 | 64.86 Neigh | 0.15311 | 0.15311 | 0.15311 | 0.0 | 23.05 Comm | 0.02782 | 0.02782 | 0.02782 | 0.0 | 4.19 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.06 Other | | 0.05209 | | | 7.84 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: 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 = 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 : 493056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493056 -3553.5544 -3553.5544 23.753805 -51.719046 45.707219 77.273243 -3553.5544 0 493100 -3553.5544 -3553.5544 -0.68340965 -0.31807167 1.5320661 -3.2642234 -3553.5544 0 493200 -3553.5544 -3553.5544 -0.3723676 -0.22132027 -0.42222631 -0.47355621 -3553.5544 0 493300 -3553.5544 -3553.5544 0.052379912 0.12486994 0.20357725 -0.17130745 -3553.5544 0 493400 -3553.5544 -3553.5544 0.0067900119 0.016275392 0.0081171979 -0.0040225542 -3553.5544 0 493500 -3553.5544 -3553.5544 -9.1364415e-07 -1.8773775e-05 4.4536838e-06 1.1579158e-05 -3553.5544 0 493600 -3553.5544 -3553.5544 -1.3144318e-08 1.7775325e-07 -4.6936924e-08 -1.7024928e-07 -3553.5544 0 493676 -3553.5544 -3553.5544 -6.5931519e-08 -5.3479301e-08 -5.122546e-09 -1.3919271e-07 -3553.5544 0 Loop time of 0.924903 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 = -3553.55437751 -3553.55438198 -3553.55438198 Force two-norm initial, final = 0.119698 1.83906e-10 Force max component initial, final = 0.0819802 1.47671e-10 Final line search alpha, max atom move = 1 1.47671e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77213 | 0.77213 | 0.77213 | 0.0 | 83.48 Neigh | 0.023988 | 0.023988 | 0.023988 | 0.0 | 2.59 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 3.65 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.0942 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493676 -3553.8117 -3553.8117 -1252.3671 565.22014 -248.99383 -4073.3275 -3553.8117 0 493700 -3553.8149 -3553.8149 -127.83113 -83.234488 -286.86221 -13.396687 -3553.8149 0 493800 -3553.8153 -3553.8153 29.111176 74.340851 -20.609938 33.602616 -3553.8153 0 493900 -3553.8153 -3553.8153 -4.4576509 -17.436635 6.2198581 -2.1561764 -3553.8153 0 494000 -3553.8153 -3553.8153 1.1106689 5.1722419 -3.1892602 1.3490251 -3553.8153 0 494095 -3553.8153 -3553.8153 -0.22673369 -0.046601708 -0.34941206 -0.28418731 -3553.8153 0 Loop time of 0.760456 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.81172199 -3553.81533109 -3553.81533109 Force two-norm initial, final = 4.53152 0.000514725 Force max component initial, final = 4.32145 0.000370674 Final line search alpha, max atom move = 1 0.000370674 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50944 | 0.50944 | 0.50944 | 0.0 | 66.99 Neigh | 0.15666 | 0.15666 | 0.15666 | 0.0 | 20.60 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 4.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.06 Other | | 0.06235 | | | 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: 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 = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494095 -3554.3309 -3554.3309 -2601.3996 952.0468 -501.81162 -8254.434 -3554.3309 0 494100 -3554.3406 -3554.3406 -3540.7002 -1852.2506 -2735.2674 -6034.5827 -3554.3406 0 494200 -3554.3458 -3554.3458 -61.459299 -117.49152 91.619103 -158.50548 -3554.3458 0 494300 -3554.3459 -3554.3459 28.221472 44.196427 38.679191 1.7887989 -3554.3459 0 494400 -3554.3459 -3554.3459 -1.7497713 2.9156469 1.707684 -9.8726449 -3554.3459 0 494500 -3554.3459 -3554.3459 -4.2414152 -1.3627309 -4.554902 -6.8066127 -3554.3459 0 494600 -3554.3459 -3554.3459 0.25299703 -0.2967511 -0.26868743 1.3244296 -3554.3459 0 494700 -3554.3459 -3554.3459 0.071982463 0.11210646 0.039340498 0.064500429 -3554.3459 0 494716 -3554.3459 -3554.3459 -0.11153519 0.2775384 -0.89972264 0.28757868 -3554.3459 0 Loop time of 1.15794 on 1 procs for 621 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 = -3554.3309298 -3554.34593557 -3554.34593557 Force two-norm initial, final = 9.15489 0.00106743 Force max component initial, final = 8.75667 0.000954347 Final line search alpha, max atom move = 1 0.000954347 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77881 | 0.77881 | 0.77881 | 0.0 | 67.26 Neigh | 0.23438 | 0.23438 | 0.23438 | 0.0 | 20.24 Comm | 0.047528 | 0.047528 | 0.047528 | 0.0 | 4.10 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.09638 | | | 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: 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 = 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 : 494716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494716 -3555.1165 -3555.1165 -3894.5237 1314.9062 -718.61191 -12279.865 -3555.1165 0 494800 -3555.1499 -3555.1499 -273.63936 -278.0435 -194.30182 -348.57275 -3555.1499 0 494900 -3555.1504 -3555.1504 38.771742 94.062416 74.038237 -51.785425 -3555.1504 0 495000 -3555.1504 -3555.1504 -0.31183326 19.883185 -5.9371032 -14.881582 -3555.1504 0 495100 -3555.1504 -3555.1504 -2.6790223 14.556707 -11.042811 -11.550963 -3555.1504 0 495200 -3555.1504 -3555.1504 -2.2814083 -1.7534646 -3.083463 -2.0072975 -3555.1504 0 495300 -3555.1504 -3555.1504 -0.45622301 0.0050385352 0.067135726 -1.4408433 -3555.1504 0 495400 -3555.1504 -3555.1504 -0.022276349 0.016042178 -0.24565968 0.16278845 -3555.1504 0 495500 -3555.1504 -3555.1504 -0.014242817 -0.011158673 0.00082863001 -0.03239841 -3555.1504 0 495600 -3555.1504 -3555.1504 0.0089896609 -0.0179869 0.017160913 0.027794969 -3555.1504 0 495700 -3555.1504 -3555.1504 -0.0086370213 -0.0052912542 -0.016008382 -0.0046114274 -3555.1504 0 495778 -3555.1504 -3555.1504 0.00038857112 0.00039071411 0.0003937713 0.00038122794 -3555.1504 0 Loop time of 1.78806 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.11648725 -3555.15039858 -3555.15039858 Force two-norm initial, final = 13.6082 8.29148e-07 Force max component initial, final = 13.0252 4.17595e-07 Final line search alpha, max atom move = 1 4.17595e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 71.99 Neigh | 0.27338 | 0.27338 | 0.27338 | 0.0 | 15.29 Comm | 0.070547 | 0.070547 | 0.070547 | 0.0 | 3.95 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1557 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 260 Dangerous builds = 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 : 495778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495778 -3556.1745 -3556.1745 -5293.4084 1505.6625 -1098.2196 -16287.668 -3556.1745 0 495800 -3556.2268 -3556.2268 41.995106 1468.9942 2552.6447 -3895.6537 -3556.2268 0 495900 -3556.2345 -3556.2345 -19.353732 266.75164 -64.771785 -260.04105 -3556.2345 0 496000 -3556.2348 -3556.2348 10.284429 21.007661 -7.956037 17.801663 -3556.2348 0 496100 -3556.2349 -3556.2349 -4.0550383 -9.2738256 -2.7103587 -0.18093052 -3556.2349 0 496200 -3556.2349 -3556.2349 1.7718486 10.242141 4.2298236 -9.1564188 -3556.2349 0 496300 -3556.2349 -3556.2349 -1.6581798 -3.4409998 -0.40701471 -1.1265249 -3556.2349 0 496400 -3556.2349 -3556.2349 -0.0044569363 0.015910008 -0.052859781 0.023578965 -3556.2349 0 496500 -3556.2349 -3556.2349 7.1398821e-06 0.00072415382 -0.0010052396 0.00030250546 -3556.2349 0 496521 -3556.2349 -3556.2349 -0.00081193193 0.00098545925 -0.0036255883 0.00020433324 -3556.2349 0 Loop time of 1.33127 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.17449532 -3556.23485805 -3556.23485805 Force two-norm initial, final = 18.0295 4.11525e-06 Force max component initial, final = 17.2728 3.84391e-06 Final line search alpha, max atom move = 1 3.84391e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90163 | 0.90163 | 0.90163 | 0.0 | 67.73 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 19.95 Comm | 0.054062 | 0.054062 | 0.054062 | 0.0 | 4.06 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.1091 | | | 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: 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 = 262 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496521 -3557.5081 -3557.5081 -6453.1527 1775.2744 -1268.4401 -19866.292 -3557.5081 0 496600 -3557.5993 -3557.5993 547.36632 -146.76755 494.226 1294.6405 -3557.5993 0 496700 -3557.6008 -3557.6008 -111.16731 3.930196 -207.14954 -130.2826 -3557.6008 0 496800 -3557.6009 -3557.6009 6.8317242 8.7506668 8.9469773 2.7975284 -3557.6009 0 496900 -3557.6009 -3557.6009 -5.8490921 4.5492794 -19.62547 -2.4710851 -3557.6009 0 497000 -3557.6009 -3557.6009 -6.379567 -7.046204 -9.6799246 -2.4125725 -3557.6009 0 497100 -3557.6009 -3557.6009 -0.48527872 -0.65402356 -0.2522097 -0.54960289 -3557.6009 0 497200 -3557.6009 -3557.6009 0.24217241 1.431984 -0.97490857 0.26944179 -3557.6009 0 497300 -3557.6009 -3557.6009 0.12886932 -0.33530624 0.26917608 0.4527381 -3557.6009 0 497400 -3557.6009 -3557.6009 -0.043554639 -0.050200738 -0.16301572 0.082552539 -3557.6009 0 497405 -3557.6009 -3557.6009 0.032961142 0.14681127 -0.0071483927 -0.040779452 -3557.6009 0 Loop time of 1.52079 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.50810693 -3557.6008645 -3557.6008645 Force two-norm initial, final = 21.9933 0.000206737 Force max component initial, final = 21.062 0.000155587 Final line search alpha, max atom move = 1 0.000155587 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 69.04 Neigh | 0.2833 | 0.2833 | 0.2833 | 0.0 | 18.63 Comm | 0.061588 | 0.061588 | 0.061588 | 0.0 | 4.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1248 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 286 Dangerous builds = 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 : 497405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497405 -3559.1134 -3559.1134 -7528.0376 2022.9338 -1447.5321 -23159.514 -3559.1134 0 497500 -3559.2411 -3559.2411 -371.63613 -560.33904 -547.22321 -7.3461304 -3559.2411 0 497600 -3559.242 -3559.242 8.8252497 -51.742639 26.551081 51.667307 -3559.242 0 497700 -3559.242 -3559.242 -8.5846564 -19.712967 2.713645 -8.7546477 -3559.242 0 497800 -3559.242 -3559.242 -0.5106622 -0.77337449 -0.5331721 -0.22544001 -3559.242 0 497900 -3559.242 -3559.242 -0.11074681 -0.39747628 -0.42902483 0.49426067 -3559.242 0 498000 -3559.242 -3559.242 -0.022835714 -0.093265086 -0.030094113 0.054852056 -3559.242 0 498100 -3559.242 -3559.242 0.019193487 0.044096665 0.041286461 -0.027802665 -3559.242 0 498177 -3559.242 -3559.242 0.0098234209 0.02734042 0.0182393 -0.016109458 -3559.242 0 Loop time of 1.37698 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.11340643 -3559.24203 -3559.24203 Force two-norm initial, final = 25.6428 5.64599e-05 Force max component initial, final = 24.545 2.89629e-05 Final line search alpha, max atom move = 1 2.89629e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.958 | 0.958 | 0.958 | 0.0 | 69.57 Neigh | 0.24272 | 0.24272 | 0.24272 | 0.0 | 17.63 Comm | 0.056746 | 0.056746 | 0.056746 | 0.0 | 4.12 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1185 | | | 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: 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 = 228 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 : 498177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498177 -3560.9646 -3560.9646 -8511.7282 2039.7557 -1685.8992 -25889.041 -3560.9646 0 498200 -3561.1092 -3561.1092 3457.9547 5410.6959 629.46261 4333.7054 -3561.1092 0 498300 -3561.1285 -3561.1285 -397.28651 -110.14811 -141.01323 -940.6982 -3561.1285 0 498400 -3561.1293 -3561.1293 68.313034 132.02085 -4.0571847 76.975433 -3561.1293 0 498500 -3561.1294 -3561.1294 7.644203 -3.0544847 -8.6853024 34.672396 -3561.1294 0 498600 -3561.1294 -3561.1294 0.4519495 1.7317341 -0.77081321 0.3949276 -3561.1294 0 498700 -3561.1294 -3561.1294 1.2682644 0.54014068 0.83243691 2.4322156 -3561.1294 0 498800 -3561.1294 -3561.1294 -0.029630193 0.082554913 -0.049540348 -0.12190514 -3561.1294 0 498807 -3561.1294 -3561.1294 0.014032192 -0.01568243 0.11609341 -0.058314402 -3561.1294 0 Loop time of 1.17406 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.96456036 -3561.12937765 -3561.12937765 Force two-norm initial, final = 28.6615 0.000139679 Force max component initial, final = 27.4271 0.000122943 Final line search alpha, max atom move = 1 0.000122943 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75648 | 0.75648 | 0.75648 | 0.0 | 64.43 Neigh | 0.27493 | 0.27493 | 0.27493 | 0.0 | 23.42 Comm | 0.049772 | 0.049772 | 0.049772 | 0.0 | 4.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.05 Other | | 0.09209 | | | 7.84 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 264 Dangerous builds = 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 : 498807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498807 -3563.0093 -3563.0093 -9120.3213 1924.7031 -1723.9663 -27561.701 -3563.0093 0 498900 -3563.1988 -3563.1988 -162.31859 -21.56571 -267.94911 -197.44096 -3563.1988 0 499000 -3563.2004 -3563.2004 -164.13709 1.9149019 -67.13639 -427.18977 -3563.2004 0 499100 -3563.2006 -3563.2006 -13.702026 -20.486832 -18.218742 -2.4005046 -3563.2006 0 499200 -3563.2006 -3563.2006 -0.22395173 0.9394898 -0.76687504 -0.84446995 -3563.2006 0 499247 -3563.2006 -3563.2006 -0.010751468 -0.29297484 0.055699252 0.20502118 -3563.2006 0 Loop time of 0.834015 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 = -3563.00931513 -3563.200612 -3563.200612 Force two-norm initial, final = 30.5099 0.000462945 Force max component initial, final = 29.1863 0.000310068 Final line search alpha, max atom move = 1 0.000310068 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52243 | 0.52243 | 0.52243 | 0.0 | 62.64 Neigh | 0.21167 | 0.21167 | 0.21167 | 0.0 | 25.38 Comm | 0.035878 | 0.035878 | 0.035878 | 0.0 | 4.30 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.06 Other | | 0.06348 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 209 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 : 499247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499247 -3565.1327 -3565.1327 -9177.4844 1670.2433 -1578.0668 -27624.63 -3565.1327 0 499300 -3565.3204 -3565.3204 -1152.2909 -2950.4054 -1436.613 930.1456 -3565.3204 0 499400 -3565.328 -3565.328 121.01839 559.6897 -81.048274 -115.58625 -3565.328 0 499500 -3565.3282 -3565.3282 9.4782487 -17.603978 46.675261 -0.63653651 -3565.3282 0 499600 -3565.3283 -3565.3283 26.467002 49.502889 3.2809912 26.617127 -3565.3283 0 499700 -3565.3283 -3565.3283 -1.3759357 -2.5770781 0.36620552 -1.9169345 -3565.3283 0 499800 -3565.3283 -3565.3283 -0.23186483 -0.10972182 -0.3552426 -0.23063008 -3565.3283 0 499857 -3565.3283 -3565.3283 0.090461307 0.063101127 0.11671492 0.091567875 -3565.3283 0 Loop time of 1.17036 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 = -3565.13265966 -3565.32826901 -3565.32826901 Force two-norm initial, final = 30.5741 0.000317325 Force max component initial, final = 29.2395 0.00012349 Final line search alpha, max atom move = 1 0.00012349 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73191 | 0.73191 | 0.73191 | 0.0 | 62.54 Neigh | 0.29649 | 0.29649 | 0.29649 | 0.0 | 25.33 Comm | 0.050261 | 0.050261 | 0.050261 | 0.0 | 4.29 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.05 Other | | 0.09093 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 499857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499857 -3567.1366 -3567.1366 -8536.6978 1094.1592 -1329.6219 -25374.631 -3567.1366 0 499900 -3567.2904 -3567.2904 107.69477 -274.98749 -409.39295 1007.4647 -3567.2904 0 500000 -3567.3023 -3567.3023 -101.86953 37.482227 -61.215376 -281.87545 -3567.3023 0 500100 -3567.3024 -3567.3024 4.454313 8.9321745 0.16099399 4.2697706 -3567.3024 0 500200 -3567.3024 -3567.3024 1.5468724 4.690403 1.7615962 -1.811382 -3567.3024 0 500300 -3567.3024 -3567.3024 0.18243897 -0.98443581 0.5560045 0.97574821 -3567.3024 0 500400 -3567.3024 -3567.3024 -1.2438898 -2.6725654 3.8330249 -4.8921288 -3567.3024 0 500500 -3567.3024 -3567.3024 0.01263159 -0.037646339 0.1390953 -0.063554193 -3567.3024 0 500600 -3567.3024 -3567.3024 -0.0060128755 -0.0097075918 -0.0024453889 -0.0058856458 -3567.3024 0 500700 -3567.3024 -3567.3024 4.1033467e-07 7.0931497e-07 7.4827152e-07 -2.2658248e-07 -3567.3024 0 500738 -3567.3024 -3567.3024 -9.1466115e-07 -1.3409348e-06 -3.2578135e-07 -1.0772673e-06 -3567.3024 0 Loop time of 1.56244 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.13661068 -3567.30238477 -3567.30238477 Force two-norm initial, final = 28.0626 1.92409e-09 Force max component initial, final = 26.8459 1.41792e-09 Final line search alpha, max atom move = 1 1.41792e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 68.37 Neigh | 0.29986 | 0.29986 | 0.29986 | 0.0 | 19.19 Comm | 0.06366 | 0.06366 | 0.06366 | 0.0 | 4.07 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1296 | | | 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: 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 = 300 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 : 500738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500738 -3568.7301 -3568.7301 -6749.5774 257.37201 -844.73191 -19661.372 -3568.7301 0 500800 -3568.8264 -3568.8264 223.44607 -42.722954 -107.55319 820.61435 -3568.8264 0 500900 -3568.8288 -3568.8288 -277.05487 -510.31367 48.502481 -369.35343 -3568.8288 0 501000 -3568.8288 -3568.8288 -31.360487 -48.406683 7.3005697 -52.975349 -3568.8288 0 501100 -3568.8288 -3568.8288 1.29585 -3.6371119 12.369041 -4.844379 -3568.8288 0 501200 -3568.8288 -3568.8288 -0.85964239 -0.99449668 -0.73563084 -0.84879966 -3568.8288 0 501300 -3568.8288 -3568.8288 -0.16487408 -0.084683823 -0.14014882 -0.26978959 -3568.8288 0 501400 -3568.8288 -3568.8288 -0.010276979 -0.011882958 -0.0043794912 -0.014568489 -3568.8288 0 501500 -3568.8288 -3568.8288 -5.4252703e-07 1.0059787e-05 1.2266854e-05 -2.3954222e-05 -3568.8288 0 501600 -3568.8288 -3568.8288 -8.6550628e-08 -7.6577328e-08 4.5472938e-08 -2.2854749e-07 -3568.8288 0 Loop time of 1.50438 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 = -3568.73009427 -3568.82882058 -3568.82882058 Force two-norm initial, final = 21.7293 3.60572e-10 Force max component initial, final = 20.793 2.41718e-10 Final line search alpha, max atom move = 1 2.41718e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 68.40 Neigh | 0.28991 | 0.28991 | 0.28991 | 0.0 | 19.27 Comm | 0.061231 | 0.061231 | 0.061231 | 0.0 | 4.07 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1232 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 284 Dangerous builds = 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 : 501600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501600 -3569.5761 -3569.5761 -3459.202 -463.75315 170.65488 -10084.508 -3569.5761 0 501700 -3569.6013 -3569.6013 -75.316146 -324.03126 -162.16324 260.24606 -3569.6013 0 501800 -3569.6015 -3569.6015 -12.578297 -35.085602 -10.681235 8.0319466 -3569.6015 0 501900 -3569.6015 -3569.6015 -0.86535508 7.3361612 -5.9653712 -3.9668553 -3569.6015 0 502000 -3569.6015 -3569.6015 1.7514873 1.1943549 0.81920576 3.2409011 -3569.6015 0 502100 -3569.6015 -3569.6015 -0.37146296 0.71476123 -2.9005984 1.0714483 -3569.6015 0 502200 -3569.6015 -3569.6015 0.13162586 0.52221422 -0.22324995 0.09591332 -3569.6015 0 502300 -3569.6015 -3569.6015 0.24657474 0.16528647 0.43959011 0.13484764 -3569.6015 0 502400 -3569.6015 -3569.6015 -0.14801785 -0.1089479 -0.096616049 -0.23848961 -3569.6015 0 502500 -3569.6015 -3569.6015 5.4454125e-05 -0.00027851903 0.00066110047 -0.00021921906 -3569.6015 0 502600 -3569.6015 -3569.6015 1.5246962e-06 1.8066306e-06 -2.107521e-06 4.874979e-06 -3569.6015 0 502700 -3569.6015 -3569.6015 -1.2470954e-07 -7.8510115e-08 -8.1224802e-08 -2.1439371e-07 -3569.6015 0 502759 -3569.6015 -3569.6015 -3.1927874e-07 -2.0577913e-07 -3.0114219e-07 -4.5091491e-07 -3569.6015 0 Loop time of 1.87031 on 1 procs for 1159 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.5760905 -3569.60149919 -3569.60149919 Force two-norm initial, final = 11.1556 6.39114e-10 Force max component initial, final = 10.6618 4.76744e-10 Final line search alpha, max atom move = 1 4.76744e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.379 | 1.379 | 1.379 | 0.0 | 73.73 Neigh | 0.25094 | 0.25094 | 0.25094 | 0.0 | 13.42 Comm | 0.073543 | 0.073543 | 0.073543 | 0.0 | 3.93 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.06 Other | | 0.1654 | | | 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: 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 = 252 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502759 -3569.4506 -3569.4506 654.59858 -1442.8854 1323.518 2083.1631 -3569.4506 0 502800 -3569.4516 -3569.4516 -736.40393 -1026.9044 -704.22962 -478.07779 -3569.4516 0 502900 -3569.4517 -3569.4517 -34.869138 4.5511701 -1.7624695 -107.39612 -3569.4517 0 503000 -3569.4517 -3569.4517 -5.0666675 -5.7315092 -7.1606827 -2.3078107 -3569.4517 0 503100 -3569.4517 -3569.4517 0.22098827 -0.060609942 1.7144729 -0.9908982 -3569.4517 0 503164 -3569.4517 -3569.4517 0.090398441 0.018030993 0.18331074 0.069853586 -3569.4517 0 Loop time of 0.721362 on 1 procs for 405 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 = -3569.45059311 -3569.45169089 -3569.45169089 Force two-norm initial, final = 3.09433 0.000235154 Force max component initial, final = 2.20208 0.000193773 Final line search alpha, max atom move = 1 0.000193773 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48725 | 0.48725 | 0.48725 | 0.0 | 67.55 Neigh | 0.14501 | 0.14501 | 0.14501 | 0.0 | 20.10 Comm | 0.029578 | 0.029578 | 0.029578 | 0.0 | 4.10 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.06 Other | | 0.05902 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 503164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503164 -3568.4073 -3568.4073 4633.3302 -2530.4434 2426.3927 14004.041 -3568.4073 0 503200 -3568.4501 -3568.4501 -300.06034 -970.1614 -3.6015167 73.581909 -3568.4501 0 503300 -3568.4525 -3568.4525 -5.2422851 56.20186 -50.317812 -21.610903 -3568.4525 0 503400 -3568.4525 -3568.4525 25.9872 -16.366348 64.770616 29.557331 -3568.4525 0 503500 -3568.4526 -3568.4526 2.8740151 24.455552 -6.6592815 -9.1742256 -3568.4526 0 503600 -3568.4526 -3568.4526 0.28825862 -0.381194 0.25604169 0.98992817 -3568.4526 0 Loop time of 0.870856 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.40729394 -3568.45255114 -3568.45255114 Force two-norm initial, final = 15.9225 0.0015544 Force max component initial, final = 14.8039 0.00104641 Final line search alpha, max atom move = 1 0.00104641 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53647 | 0.53647 | 0.53647 | 0.0 | 61.60 Neigh | 0.22914 | 0.22914 | 0.22914 | 0.0 | 26.31 Comm | 0.037442 | 0.037442 | 0.037442 | 0.0 | 4.30 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.06725 | | | 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: 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 = 215 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 : 503600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503600 -3566.7532 -3566.7532 8046.7524 -2710.7398 3282.4345 23568.562 -3566.7532 0 503700 -3566.8707 -3566.8707 -64.757255 -92.206694 -141.51964 39.454566 -3566.8707 0 503800 -3566.8712 -3566.8712 -8.4557121 12.031977 -31.279142 -6.1199712 -3566.8712 0 503900 -3566.8712 -3566.8712 -45.257889 -73.327435 3.0516163 -65.497848 -3566.8712 0 504000 -3566.8712 -3566.8712 -9.5584218 -30.884739 -17.815847 20.02532 -3566.8712 0 504100 -3566.8712 -3566.8712 0.44522525 2.2232523 -0.9339338 0.046357222 -3566.8712 0 504200 -3566.8712 -3566.8712 -0.26840286 -0.12275425 -0.12869495 -0.55375939 -3566.8712 0 504300 -3566.8712 -3566.8712 0.0041301593 0.020260389 0.063466512 -0.071336423 -3566.8712 0 504400 -3566.8712 -3566.8712 -0.0014442637 -0.00092451712 -0.0016488395 -0.0017594345 -3566.8712 0 504500 -3566.8712 -3566.8712 3.2371364e-06 4.1081953e-06 3.5108898e-06 2.0923242e-06 -3566.8712 0 504590 -3566.8712 -3566.8712 2.2750825e-08 -4.799651e-08 9.0460708e-08 2.5788278e-08 -3566.8712 0 Loop time of 1.73018 on 1 procs for 990 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.75323263 -3566.87119078 -3566.87119078 Force two-norm initial, final = 26.394 1.75861e-10 Force max component initial, final = 24.9192 9.56673e-11 Final line search alpha, max atom move = 1 9.56673e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 69.78 Neigh | 0.3015 | 0.3015 | 0.3015 | 0.0 | 17.43 Comm | 0.07029 | 0.07029 | 0.07029 | 0.0 | 4.06 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.06 Other | | 0.1498 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 289 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 : 504590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504590 -3564.849 -3564.849 9501.4757 -3175.2429 3463.5456 28216.124 -3564.849 0 504600 -3564.9805 -3564.9805 5988.8229 13034.254 1882.489 3049.7254 -3564.9805 0 504700 -3565.0129 -3565.0129 -733.4562 1145.1203 -2869.5546 -475.93437 -3565.0129 0 504800 -3565.0141 -3565.0141 -51.791088 -14.26198 19.522074 -160.63336 -3565.0141 0 504900 -3565.0141 -3565.0141 1.9913479 24.542476 -40.854429 22.285997 -3565.0141 0 505000 -3565.0142 -3565.0142 -12.952232 -5.9805096 -14.581763 -18.294422 -3565.0142 0 505100 -3565.0142 -3565.0142 -3.8061164 -4.0216438 -11.662377 4.2656719 -3565.0142 0 505200 -3565.0142 -3565.0142 -0.20033383 -0.23845652 -0.73046502 0.36792004 -3565.0142 0 505300 -3565.0142 -3565.0142 0.080406589 -0.80020461 2.1868589 -1.1454345 -3565.0142 0 505400 -3565.0142 -3565.0142 0.10724854 0.21794541 0.056657252 0.047142958 -3565.0142 0 505500 -3565.0142 -3565.0142 0.0017103983 0.014500534 0.0011439201 -0.010513259 -3565.0142 0 505600 -3565.0142 -3565.0142 0.00024088807 0.0052443261 -0.00077584287 -0.003745819 -3565.0142 0 505700 -3565.0142 -3565.0142 -3.0890519e-06 -0.0002416316 0.00041373044 -0.000181366 -3565.0142 0 505702 -3565.0142 -3565.0142 7.1762926e-07 7.4841279e-05 -8.5503011e-07 -7.1833361e-05 -3565.0142 0 Loop time of 2.08976 on 1 procs for 1112 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 = -3564.84895229 -3565.01415215 -3565.01415215 Force two-norm initial, final = 31.5363 1.37721e-07 Force max component initial, final = 29.8426 7.9197e-08 Final line search alpha, max atom move = 1 7.9197e-08 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 70.06 Neigh | 0.3567 | 0.3567 | 0.3567 | 0.0 | 17.07 Comm | 0.094982 | 0.094982 | 0.094982 | 0.0 | 4.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.1726 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 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 : 505702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505702 -3563.8031 -3563.8031 5809.5013 1292.8937 -918.64298 17054.253 -3563.8031 0 505800 -3563.8649 -3563.8649 261.82289 -138.77652 473.46612 450.77907 -3563.8649 0 505900 -3563.8651 -3563.8651 -7.3259819 -5.5555291 -10.730067 -5.6923501 -3563.8651 0 506000 -3563.8651 -3563.8651 1.374119 3.0069427 -0.22462119 1.3400356 -3563.8651 0 506100 -3563.8651 -3563.8651 -4.7597398 5.6284744 -8.4379853 -11.469709 -3563.8651 0 506200 -3563.8651 -3563.8651 0.34893313 0.12923832 0.36525748 0.55230358 -3563.8651 0 506285 -3563.8651 -3563.8651 0.034034664 0.0075376303 0.093463604 0.0011027564 -3563.8651 0 Loop time of 1.07258 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.80308379 -3563.86510814 -3563.86510814 Force two-norm initial, final = 18.8931 0.000159617 Force max component initial, final = 18.0442 9.89164e-05 Final line search alpha, max atom move = 1 9.89164e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68325 | 0.68325 | 0.68325 | 0.0 | 63.70 Neigh | 0.26106 | 0.26106 | 0.26106 | 0.0 | 24.34 Comm | 0.045508 | 0.045508 | 0.045508 | 0.0 | 4.24 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.08208 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 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 : 506285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506285 -3561.7316 -3561.7316 10028.275 -3142.1251 2779.4095 30447.541 -3561.7316 0 506300 -3561.8884 -3561.8884 -7484.1431 228.23505 -19391.896 -3288.7688 -3561.8884 0 506400 -3561.9184 -3561.9184 -584.75195 -866.22597 -573.35583 -314.67406 -3561.9184 0 506500 -3561.9192 -3561.9192 -8.4807792 4.0433835 -4.0789425 -25.406779 -3561.9192 0 506600 -3561.9192 -3561.9192 86.84628 -23.44855 190.31548 93.671916 -3561.9192 0 506700 -3561.9192 -3561.9192 -0.97420385 8.262219 22.039034 -33.223864 -3561.9192 0 506800 -3561.9192 -3561.9192 3.1406982 4.103951 0.099245056 5.2188986 -3561.9192 0 506900 -3561.9192 -3561.9192 -0.10261424 -0.26927371 -0.25889393 0.22032491 -3561.9192 0 507000 -3561.9192 -3561.9192 0.0152155 -0.35398181 -0.019927616 0.41955593 -3561.9192 0 507100 -3561.9192 -3561.9192 -0.0049244738 -0.0019475361 -0.040988573 0.028162688 -3561.9192 0 507200 -3561.9192 -3561.9192 0.0017321348 -0.0092516481 0.011054348 0.0033937044 -3561.9192 0 507300 -3561.9192 -3561.9192 3.2388618e-06 1.0904679e-05 3.0659318e-06 -4.2540259e-06 -3561.9192 0 507369 -3561.9192 -3561.9192 2.1809492e-07 1.9252038e-07 4.7465496e-07 -1.2890576e-08 -3561.9192 0 Loop time of 1.83274 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.73163613 -3561.919243 -3561.919243 Force two-norm initial, final = 33.8873 7.99738e-10 Force max component initial, final = 32.2228 5.02511e-10 Final line search alpha, max atom move = 1 5.02511e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 71.46 Neigh | 0.28964 | 0.28964 | 0.28964 | 0.0 | 15.80 Comm | 0.073022 | 0.073022 | 0.073022 | 0.0 | 3.98 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1591 | | | 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: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 282 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 : 507369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507369 -3559.9857 -3559.9857 9384.2976 -2816.4303 2508.0465 28461.276 -3559.9857 0 507400 -3560.1346 -3560.1346 2604.3549 2202.1002 3712.4256 1898.5388 -3560.1346 0 507500 -3560.1453 -3560.1453 -145.79605 -46.80214 -59.13267 -331.45335 -3560.1453 0 507600 -3560.1461 -3560.1461 -17.795897 -3.9867834 -1.2469241 -48.153985 -3560.1461 0 507700 -3560.1461 -3560.1461 7.0226414 10.374135 -5.8458872 16.539676 -3560.1461 0 507800 -3560.1461 -3560.1461 -0.34232414 -0.24601423 0.21488148 -0.99583968 -3560.1461 0 507900 -3560.1461 -3560.1461 0.10339275 0.099880495 0.4093716 -0.19907385 -3560.1461 0 508000 -3560.1461 -3560.1461 0.12664208 0.37119661 0.12351003 -0.11478039 -3560.1461 0 508100 -3560.1461 -3560.1461 -0.00034834036 0.0056147705 0.0038132558 -0.010473047 -3560.1461 0 508133 -3560.1461 -3560.1461 -0.022744246 0.0034848817 -0.038408612 -0.033309006 -3560.1461 0 Loop time of 1.35515 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.98565318 -3560.14610172 -3560.14610172 Force two-norm initial, final = 31.6213 5.57471e-05 Force max component initial, final = 30.1335 4.06796e-05 Final line search alpha, max atom move = 1 4.06796e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92505 | 0.92505 | 0.92505 | 0.0 | 68.26 Neigh | 0.26265 | 0.26265 | 0.26265 | 0.0 | 19.38 Comm | 0.054715 | 0.054715 | 0.054715 | 0.0 | 4.04 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1118 | | | 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: 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 = 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 : 508133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508133 -3558.489 -3558.489 8142.5159 -2509.4817 2162.0626 24774.967 -3558.489 0 508200 -3558.6091 -3558.6091 817.11949 956.21452 788.75787 706.38608 -3558.6091 0 508300 -3558.6113 -3558.6113 -13.415204 -14.762373 -15.513058 -9.9701802 -3558.6113 0 508400 -3558.6114 -3558.6114 5.9736497 31.592048 -14.682954 1.0118555 -3558.6114 0 508500 -3558.6114 -3558.6114 5.0502127 16.387223 -14.607176 13.370592 -3558.6114 0 508600 -3558.6114 -3558.6114 -10.608664 -7.9329327 -6.2904495 -17.602611 -3558.6114 0 508700 -3558.6114 -3558.6114 -0.0078240789 -0.019801591 -0.022888312 0.019217667 -3558.6114 0 508717 -3558.6114 -3558.6114 0.00061042849 -0.0017618509 0.042348596 -0.03875546 -3558.6114 0 Loop time of 1.14902 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.4890339 -3558.61138361 -3558.61138361 Force two-norm initial, final = 27.5246 0.000103409 Force max component initial, final = 26.2412 4.48692e-05 Final line search alpha, max atom move = 1 4.48692e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71761 | 0.71761 | 0.71761 | 0.0 | 62.45 Neigh | 0.29414 | 0.29414 | 0.29414 | 0.0 | 25.60 Comm | 0.048781 | 0.048781 | 0.048781 | 0.0 | 4.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.08774 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 287 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508717 -3557.2623 -3557.2623 6628.222 -2303.0746 1705.957 20481.784 -3557.2623 0 508800 -3557.3457 -3557.3457 -113.69711 -184.21826 -32.086545 -124.78653 -3557.3457 0 508900 -3557.3466 -3557.3466 -0.26647048 7.435387 -6.839548 -1.3952504 -3557.3466 0 509000 -3557.3466 -3557.3466 1.862614 9.6875286 1.9506658 -6.0503524 -3557.3466 0 509100 -3557.3466 -3557.3466 -0.15471471 -4.5290195 1.8022401 2.2626352 -3557.3466 0 509200 -3557.3466 -3557.3466 0.4361961 0.24936114 0.56562616 0.493601 -3557.3466 0 509300 -3557.3466 -3557.3466 -0.22084832 -0.018817484 -0.35086074 -0.29286673 -3557.3466 0 509400 -3557.3466 -3557.3466 -0.00045350338 -0.00091207687 -0.00012807195 -0.00032036131 -3557.3466 0 509465 -3557.3466 -3557.3466 0.00044106528 0.00045377724 0.00047058647 0.00039883213 -3557.3466 0 Loop time of 1.30393 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.26232211 -3557.34658735 -3557.34658735 Force two-norm initial, final = 22.7665 8.13901e-07 Force max component initial, final = 21.7018 4.98753e-07 Final line search alpha, max atom move = 1 4.98753e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89683 | 0.89683 | 0.89683 | 0.0 | 68.78 Neigh | 0.24572 | 0.24572 | 0.24572 | 0.0 | 18.84 Comm | 0.052689 | 0.052689 | 0.052689 | 0.0 | 4.04 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1077 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 247 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 : 509465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509465 -3556.3112 -3556.3112 5266.4236 -1797.7173 1365.8745 16231.114 -3556.3112 0 509500 -3556.3604 -3556.3604 -47.393182 93.851566 -976.9628 740.93169 -3556.3604 0 509600 -3556.3633 -3556.3633 1.1573556 61.556203 -82.461053 24.376916 -3556.3633 0 509700 -3556.3633 -3556.3633 14.216785 36.906209 11.555829 -5.8116836 -3556.3633 0 509800 -3556.3633 -3556.3633 2.2185984 7.98599 -2.0587556 0.7285609 -3556.3633 0 509900 -3556.3633 -3556.3633 3.0300602 9.3326138 -2.5703953 2.327962 -3556.3633 0 510000 -3556.3633 -3556.3633 1.8474224 0.79316671 2.5535503 2.1955503 -3556.3633 0 510100 -3556.3633 -3556.3633 -0.57189957 -0.4271281 -0.89735915 -0.39121147 -3556.3633 0 510200 -3556.3633 -3556.3633 -0.0057259123 -0.0041188632 -0.0042900162 -0.0087688576 -3556.3633 0 510254 -3556.3633 -3556.3633 0.0020616059 0.0014242747 0.0024618734 0.0022986695 -3556.3633 0 Loop time of 1.38741 on 1 procs for 789 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 = -3556.31115902 -3556.36331214 -3556.36331214 Force two-norm initial, final = 18.0144 5.48611e-06 Force max component initial, final = 17.2032 2.60989e-06 Final line search alpha, max atom move = 1 2.60989e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96927 | 0.96927 | 0.96927 | 0.0 | 69.86 Neigh | 0.24554 | 0.24554 | 0.24554 | 0.0 | 17.70 Comm | 0.055315 | 0.055315 | 0.055315 | 0.0 | 3.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1163 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510254 -3555.6345 -3555.6345 3575.2697 -1496.464 913.34615 11308.927 -3555.6345 0 510300 -3555.66 -3555.66 186.52322 107.83768 77.12345 374.60854 -3555.66 0 510400 -3555.6609 -3555.6609 -24.897413 30.915154 -28.317439 -77.289954 -3555.6609 0 510500 -3555.6609 -3555.6609 -3.0634365 -0.34457574 -6.0064072 -2.8393265 -3555.6609 0 510600 -3555.6609 -3555.6609 18.515529 21.578114 24.961167 9.007305 -3555.6609 0 510700 -3555.6609 -3555.6609 0.54523861 0.92191595 0.35865809 0.35514179 -3555.6609 0 510800 -3555.6609 -3555.6609 0.28538503 0.36795441 0.11541561 0.37278507 -3555.6609 0 510900 -3555.6609 -3555.6609 0.02772068 -0.0043736091 0.069902861 0.017632788 -3555.6609 0 511000 -3555.6609 -3555.6609 0.00078722362 0.001179511 0.0015736595 -0.00039149964 -3555.6609 0 511088 -3555.6609 -3555.6609 -6.9494047e-07 -1.2673778e-06 2.7283473e-07 -1.0902784e-06 -3555.6609 0 Loop time of 1.61657 on 1 procs for 834 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 = -3555.63453363 -3555.66092638 -3555.66092638 Force two-norm initial, final = 12.5923 6.60214e-09 Force max component initial, final = 11.9892 1.40924e-09 Final line search alpha, max atom move = 1 1.40924e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 71.33 Neigh | 0.24795 | 0.24795 | 0.24795 | 0.0 | 15.34 Comm | 0.064348 | 0.064348 | 0.064348 | 0.0 | 3.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.15 | | | 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: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 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 : 511088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511088 -3555.2294 -3555.2294 2291.9525 -630.94684 597.1721 6909.6323 -3555.2294 0 511100 -3555.2372 -3555.2372 -259.33792 -425.84549 -213.13481 -139.03346 -3555.2372 0 511200 -3555.2391 -3555.2391 -31.883339 -90.995882 -16.380333 11.726197 -3555.2391 0 511300 -3555.2391 -3555.2391 3.3361999 4.6445441 1.7654158 3.5986399 -3555.2391 0 511400 -3555.2391 -3555.2391 2.905768 9.1112145 2.0380748 -2.4319853 -3555.2391 0 511448 -3555.2391 -3555.2391 -0.80208148 -0.2916589 -0.85088767 -1.2636979 -3555.2391 0 Loop time of 0.771545 on 1 procs for 360 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 = -3555.22936511 -3555.23914157 -3555.23914157 Force two-norm initial, final = 7.65568 0.00289074 Force max component initial, final = 7.32652 0.00133994 Final line search alpha, max atom move = 1 0.00133994 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48924 | 0.48924 | 0.48924 | 0.0 | 63.41 Neigh | 0.18514 | 0.18514 | 0.18514 | 0.0 | 24.00 Comm | 0.032851 | 0.032851 | 0.032851 | 0.0 | 4.26 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.05 Other | | 0.06381 | | | 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: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 156 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 : 511448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511448 -3555.0923 -3555.0923 774.69112 -283.74199 247.95157 2359.8638 -3555.0923 0 511500 -3555.0934 -3555.0934 78.154825 148.2458 21.49705 64.721623 -3555.0934 0 511600 -3555.0935 -3555.0935 3.4203816 -1.445218 8.5264438 3.179919 -3555.0935 0 511700 -3555.0935 -3555.0935 -2.0115713 -5.5429142 -2.0941354 1.6023358 -3555.0935 0 511800 -3555.0935 -3555.0935 -0.1341757 -0.15080338 0.16321366 -0.41493737 -3555.0935 0 511900 -3555.0935 -3555.0935 -0.2521448 -0.69548901 -0.19471976 0.13377438 -3555.0935 0 512000 -3555.0935 -3555.0935 0.0048229352 0.032752347 0.083498106 -0.10178165 -3555.0935 0 512100 -3555.0935 -3555.0935 0.018483295 0.023007793 -0.0052953028 0.037737394 -3555.0935 0 512200 -3555.0935 -3555.0935 -0.014706115 -0.017820808 -0.01568506 -0.010612475 -3555.0935 0 512300 -3555.0935 -3555.0935 -1.0105254e-07 9.635641e-07 2.6855757e-07 -1.5352793e-06 -3555.0935 0 512400 -3555.0935 -3555.0935 3.6427951e-08 -1.2759491e-07 6.2606856e-08 1.7427191e-07 -3555.0935 0 512449 -3555.0935 -3555.0935 -8.1446501e-08 -7.8815992e-08 -8.883935e-08 -7.6684162e-08 -3555.0935 0 Loop time of 1.82075 on 1 procs for 1001 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 = -3555.09230668 -3555.09347703 -3555.09347703 Force two-norm initial, final = 2.62673 1.72832e-10 Force max component initial, final = 2.50252 9.42131e-11 Final line search alpha, max atom move = 1 9.42131e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4291 | 1.4291 | 1.4291 | 0.0 | 78.49 Neigh | 0.13599 | 0.13599 | 0.13599 | 0.0 | 7.47 Comm | 0.068153 | 0.068153 | 0.068153 | 0.0 | 3.74 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.07 Other | | 0.1861 | | | 10.22 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512449 -3555.2237 -3555.2237 -705.91084 209.32257 -187.71949 -2139.3356 -3555.2237 0 512500 -3555.2246 -3555.2246 -30.609446 -17.41206 -60.04952 -14.366759 -3555.2246 0 512600 -3555.2246 -3555.2246 -3.7036483 -3.916841 -5.5422653 -1.6518387 -3555.2246 0 512700 -3555.2246 -3555.2246 -0.68466864 -2.1674027 -0.1564168 0.26981354 -3555.2246 0 512800 -3555.2246 -3555.2246 -0.10257785 -0.085478315 -0.095626257 -0.12662899 -3555.2246 0 512900 -3555.2246 -3555.2246 -0.030523695 -0.034874029 -0.038340707 -0.018356351 -3555.2246 0 513000 -3555.2246 -3555.2246 -0.0019557251 -0.00030399367 -0.0019896809 -0.0035735006 -3555.2246 0 513088 -3555.2246 -3555.2246 -8.3060305e-05 0.00015308264 -0.00061488054 0.00021261699 -3555.2246 0 Loop time of 1.34502 on 1 procs for 639 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 = -3555.22368062 -3555.22459525 -3555.22459525 Force two-norm initial, final = 2.365 1.99294e-06 Force max component initial, final = 2.26875 6.52056e-07 Final line search alpha, max atom move = 1 6.52056e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 75.71 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 11.06 Comm | 0.048488 | 0.048488 | 0.048488 | 0.0 | 3.60 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1285 | | | 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: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 104 Dangerous builds = 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 : 513088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513088 -3555.6234 -3555.6234 -1958.7102 846.09382 -501.80633 -6220.418 -3555.6234 0 513100 -3555.6303 -3555.6303 362.65141 593.20589 -37.677936 532.42627 -3555.6303 0 513200 -3555.6319 -3555.6319 48.534456 154.73211 -12.163191 3.0344452 -3555.6319 0 513300 -3555.632 -3555.632 0.25615227 30.745326 -0.34150431 -29.635365 -3555.632 0 513400 -3555.632 -3555.632 -0.099998852 -10.843274 8.805009 1.7382689 -3555.632 0 513500 -3555.632 -3555.632 -0.033885543 -0.58369538 -0.29979944 0.78183819 -3555.632 0 513600 -3555.632 -3555.632 -0.32740289 -0.18384428 -0.018091938 -0.78027245 -3555.632 0 513700 -3555.632 -3555.632 0.40190931 0.79118551 0.25001761 0.16452481 -3555.632 0 513800 -3555.632 -3555.632 -0.014466194 0.54290087 -0.47228869 -0.11401076 -3555.632 0 513900 -3555.632 -3555.632 0.0010843138 0.0039575609 0.0035485776 -0.0042531972 -3555.632 0 514000 -3555.632 -3555.632 0.0004990997 0.00068528219 0.0021166865 -0.0013046696 -3555.632 0 514100 -3555.632 -3555.632 4.2998509e-06 2.9872425e-05 1.2499241e-06 -1.8222796e-05 -3555.632 0 514169 -3555.632 -3555.632 -3.0454957e-07 -2.586278e-06 4.0808633e-07 1.264543e-06 -3555.632 0 Loop time of 2.44249 on 1 procs for 1081 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 = -3555.62341869 -3555.63195808 -3555.63195808 Force two-norm initial, final = 6.92791 3.54352e-09 Force max component initial, final = 6.59648 2.74232e-09 Final line search alpha, max atom move = 1 2.74232e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8738 | 1.8738 | 1.8738 | 0.0 | 76.72 Neigh | 0.23242 | 0.23242 | 0.23242 | 0.0 | 9.52 Comm | 0.083642 | 0.083642 | 0.083642 | 0.0 | 3.42 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.05 Other | | 0.251 | | | 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: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 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 : 514169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514169 -3556.2937 -3556.2937 -3393.4996 1217.6473 -929.19974 -10468.946 -3556.2937 0 514200 -3556.3159 -3556.3159 74.730781 -127.46729 347.40624 4.2533936 -3556.3159 0 514300 -3556.3178 -3556.3178 -21.651725 -17.621077 -24.302627 -23.03147 -3556.3178 0 514400 -3556.3179 -3556.3179 -85.234744 -54.609066 -54.56959 -146.52558 -3556.3179 0 514500 -3556.3179 -3556.3179 2.7714585 0.39757595 7.1478316 0.76896796 -3556.3179 0 514600 -3556.3179 -3556.3179 0.2501964 2.0326688 5.2767662 -6.5588457 -3556.3179 0 514682 -3556.3179 -3556.3179 -0.4446914 -1.9012818 0.11340483 0.45380274 -3556.3179 0 Loop time of 1.36326 on 1 procs for 513 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 = -3556.29368446 -3556.31788567 -3556.31788567 Force two-norm initial, final = 11.6303 0.00216695 Force max component initial, final = 11.1007 0.00201563 Final line search alpha, max atom move = 1 0.00201563 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8975 | 0.8975 | 0.8975 | 0.0 | 65.84 Neigh | 0.30929 | 0.30929 | 0.30929 | 0.0 | 22.69 Comm | 0.051638 | 0.051638 | 0.051638 | 0.0 | 3.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.1041 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 240 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 : 514682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514682 -3557.2376 -3557.2376 -4624.8342 1584.8301 -1168.5035 -14290.829 -3557.2376 0 514700 -3557.2774 -3557.2774 303.11743 557.62674 447.12167 -95.396136 -3557.2774 0 514800 -3557.2842 -3557.2842 -192.321 -145.88652 -327.35943 -103.71705 -3557.2842 0 514900 -3557.2844 -3557.2844 -5.3303775 -10.450857 -3.5436452 -1.9966304 -3557.2844 0 515000 -3557.2845 -3557.2845 -17.92355 6.1105352 -54.811552 -5.0696332 -3557.2845 0 515100 -3557.2845 -3557.2845 2.6525082 -0.39743777 6.5154757 1.8394866 -3557.2845 0 515200 -3557.2845 -3557.2845 0.52607076 0.70069911 -0.48203454 1.3595477 -3557.2845 0 515300 -3557.2845 -3557.2845 -0.11646952 -0.14421962 0.39944424 -0.60463319 -3557.2845 0 515400 -3557.2845 -3557.2845 0.326027 0.010325281 0.45713779 0.51061794 -3557.2845 0 515434 -3557.2845 -3557.2845 0.1544407 0.21103952 0.14936395 0.10291863 -3557.2845 0 Loop time of 2.08769 on 1 procs for 752 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 = -3557.23757807 -3557.28445674 -3557.28445674 Force two-norm initial, final = 15.8724 0.000328835 Force max component initial, final = 15.1506 0.000223676 Final line search alpha, max atom move = 1 0.000223676 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 66.16 Neigh | 0.4669 | 0.4669 | 0.4669 | 0.0 | 22.36 Comm | 0.069514 | 0.069514 | 0.069514 | 0.0 | 3.33 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.169 | | | 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: 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 = 276 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 : 515434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515434 -3558.4572 -3558.4572 -5910.0172 1822.8746 -1511.334 -18041.592 -3558.4572 0 515500 -3558.5293 -3558.5293 769.20752 1212.6862 1277.9324 -182.99609 -3558.5293 0 515600 -3558.5331 -3558.5331 17.952468 115.06498 -109.63491 48.427328 -3558.5331 0 515700 -3558.5331 -3558.5331 1.2857649 -20.335118 26.010866 -1.8184531 -3558.5331 0 515800 -3558.5331 -3558.5331 -1.0246448 -0.70814026 -3.8274454 1.4616514 -3558.5331 0 515900 -3558.5331 -3558.5331 -0.55999775 -0.94029672 -1.2025104 0.46281389 -3558.5331 0 516000 -3558.5331 -3558.5331 0.91536089 -0.60904417 3.3094641 0.045662745 -3558.5331 0 516100 -3558.5331 -3558.5331 -1.0640204 -1.122703 -0.56865307 -1.500705 -3558.5331 0 516200 -3558.5331 -3558.5331 0.038399479 -0.015960596 0.070017975 0.061141059 -3558.5331 0 516239 -3558.5331 -3558.5331 -0.082018152 -0.030180974 -0.09042618 -0.1254473 -3558.5331 0 Loop time of 1.90069 on 1 procs for 805 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 = -3558.45722923 -3558.53311628 -3558.53311628 Force two-norm initial, final = 20.0241 0.000170174 Force max component initial, final = 19.1224 0.000132964 Final line search alpha, max atom move = 1 0.000132964 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2412 | 1.2412 | 1.2412 | 0.0 | 65.30 Neigh | 0.41471 | 0.41471 | 0.41471 | 0.0 | 21.82 Comm | 0.077219 | 0.077219 | 0.077219 | 0.0 | 4.06 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1663 | | | 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: 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 = 320 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 : 516239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516239 -3559.9441 -3559.9441 -6984.8106 2200.3975 -1807.7318 -21347.097 -3559.9441 0 516300 -3560.0494 -3560.0494 -51.553292 323.92638 305.7017 -784.28795 -3560.0494 0 516400 -3560.0528 -3560.0528 -35.288689 -27.275119 -95.578329 16.987382 -3560.0528 0 516500 -3560.0529 -3560.0529 1.0577522 -0.78044384 -3.2628182 7.2165186 -3560.0529 0 516600 -3560.0529 -3560.0529 -8.3074833 -0.51936334 -15.64069 -8.7623962 -3560.0529 0 516700 -3560.0529 -3560.0529 -1.1230742 -1.707058 -0.28840785 -1.3737566 -3560.0529 0 516800 -3560.0529 -3560.0529 -2.9265085 -4.070075 2.4516034 -7.161054 -3560.0529 0 516900 -3560.0529 -3560.0529 -2.9455717 -3.3025137 -5.4103252 -0.12387607 -3560.0529 0 517000 -3560.0529 -3560.0529 -0.0064354102 0.012105275 -0.02078884 -0.010622665 -3560.0529 0 517100 -3560.0529 -3560.0529 0.00019168864 0.0004865125 -0.00014595524 0.00023450868 -3560.0529 0 517200 -3560.0529 -3560.0529 1.9657956e-06 -3.3434692e-06 2.2516576e-06 6.9891985e-06 -3560.0529 0 517300 -3560.0529 -3560.0529 -2.6633914e-06 -3.2099784e-06 -1.7326403e-06 -3.0475556e-06 -3560.0529 0 517357 -3560.0529 -3560.0529 3.1743264e-08 3.5261479e-07 -4.6603807e-08 -2.107812e-07 -3560.0529 0 Loop time of 2.79062 on 1 procs for 1118 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 = -3559.9440738 -3560.05289974 -3560.05289974 Force two-norm initial, final = 23.7082 6.05327e-10 Force max component initial, final = 22.6191 3.7347e-10 Final line search alpha, max atom move = 1 3.7347e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9761 | 1.9761 | 1.9761 | 0.0 | 70.81 Neigh | 0.42574 | 0.42574 | 0.42574 | 0.0 | 15.26 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 4.63 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.05 Other | | 0.2578 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 517357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517357 -3561.6716 -3561.6716 -7852.2856 2402.6489 -1993.4404 -23966.065 -3561.6716 0 517400 -3561.8061 -3561.8061 676.80435 308.51519 678.95129 1042.9466 -3561.8061 0 517500 -3561.8127 -3561.8127 -86.584713 -71.809753 -97.019626 -90.924759 -3561.8127 0 517600 -3561.8128 -3561.8128 2.7216093 -45.770637 62.673607 -8.7381428 -3561.8128 0 517700 -3561.8128 -3561.8128 2.6204841 4.0613186 8.4740287 -4.673895 -3561.8128 0 517800 -3561.8128 -3561.8128 1.3775395 2.8727667 1.5013956 -0.24154391 -3561.8128 0 517900 -3561.8128 -3561.8128 -0.29856427 -0.7401905 0.053962034 -0.20946435 -3561.8128 0 518000 -3561.8128 -3561.8128 -0.0058174981 0.13497985 -0.11991372 -0.032518627 -3561.8128 0 518100 -3561.8128 -3561.8128 -0.00057446 0.0057025765 -0.00013967475 -0.0072862818 -3561.8128 0 518200 -3561.8128 -3561.8128 3.5640413e-06 -6.4784577e-06 3.3412186e-06 1.3829363e-05 -3561.8128 0 518300 -3561.8128 -3561.8128 6.3026316e-08 -1.1709811e-07 2.2346032e-07 8.2716734e-08 -3561.8128 0 518346 -3561.8128 -3561.8128 -2.4901995e-08 -2.3059976e-08 -2.972696e-08 -2.191905e-08 -3561.8128 0 Loop time of 2.16126 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.6715596 -3561.81280595 -3561.81280595 Force two-norm initial, final = 26.6249 6.7416e-11 Force max component initial, final = 25.3851 3.14761e-11 Final line search alpha, max atom move = 1 3.14761e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5117 | 1.5117 | 1.5117 | 0.0 | 69.94 Neigh | 0.3538 | 0.3538 | 0.3538 | 0.0 | 16.37 Comm | 0.086886 | 0.086886 | 0.086886 | 0.0 | 4.02 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.06 Other | | 0.2074 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 270 Dangerous builds = 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 : 518346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518346 -3563.5823 -3563.5823 -8545.8922 2423.9509 -2116.0156 -25945.612 -3563.5823 0 518400 -3563.7418 -3563.7418 -552.78248 62.400749 322.26025 -2043.0084 -3563.7418 0 518500 -3563.7483 -3563.7483 -367.49254 76.863895 -838.04684 -341.29466 -3563.7483 0 518600 -3563.7489 -3563.7489 -19.138364 -49.645308 10.176847 -17.946632 -3563.7489 0 518700 -3563.7489 -3563.7489 4.5195359 4.7149776 5.1677101 3.6759199 -3563.7489 0 518800 -3563.7489 -3563.7489 -0.26615804 0.60177925 3.2756049 -4.6758583 -3563.7489 0 518900 -3563.7489 -3563.7489 -0.49640362 -0.76029873 -0.27388052 -0.4550316 -3563.7489 0 519000 -3563.7489 -3563.7489 0.019509807 0.024422904 0.024227923 0.0098785944 -3563.7489 0 519100 -3563.7489 -3563.7489 -0.00079578981 -0.00029735086 -0.001671927 -0.00041809161 -3563.7489 0 519200 -3563.7489 -3563.7489 -3.7372323e-07 -1.2794666e-07 4.5539033e-07 -1.4486134e-06 -3563.7489 0 519257 -3563.7489 -3563.7489 7.5051119e-08 -2.5241727e-09 1.5582299e-07 7.1854539e-08 -3563.7489 0 Loop time of 2.09279 on 1 procs for 911 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 = -3563.58234849 -3563.74892176 -3563.74892176 Force two-norm initial, final = 28.7951 4.29199e-10 Force max component initial, final = 27.4708 1.64923e-10 Final line search alpha, max atom move = 1 1.64923e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4736 | 1.4736 | 1.4736 | 0.0 | 70.41 Neigh | 0.33827 | 0.33827 | 0.33827 | 0.0 | 16.16 Comm | 0.085642 | 0.085642 | 0.085642 | 0.0 | 4.09 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.05 Other | | 0.1939 | | | 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: 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 = 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 : 519257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519257 -3565.563 -3565.563 -8845.8605 2160.9875 -2604.6039 -26093.965 -3565.563 0 519300 -3565.7252 -3565.7252 -657.14659 -1628.6082 -376.8917 34.0601 -3565.7252 0 519400 -3565.7339 -3565.7339 59.685381 52.085101 99.271874 27.699167 -3565.7339 0 519500 -3565.7343 -3565.7343 -64.712988 -29.108694 -27.00911 -138.02116 -3565.7343 0 519600 -3565.7344 -3565.7344 38.003748 36.032242 14.110416 63.868585 -3565.7344 0 519700 -3565.7344 -3565.7344 2.5273139 3.4729705 -3.5779588 7.68693 -3565.7344 0 519800 -3565.7344 -3565.7344 -0.35080636 -2.1262819 1.5181957 -0.44433285 -3565.7344 0 519900 -3565.7344 -3565.7344 3.9722044 5.5123079 5.5883128 0.81599262 -3565.7344 0 520000 -3565.7344 -3565.7344 0.12125407 0.48571342 -0.032796982 -0.089154214 -3565.7344 0 520100 -3565.7344 -3565.7344 -0.015592487 -0.013333487 -0.01183794 -0.021606035 -3565.7344 0 520200 -3565.7344 -3565.7344 -0.00028658209 -0.00040436807 -0.00071131688 0.0002559387 -3565.7344 0 520300 -3565.7344 -3565.7344 -2.6143588e-06 1.0855746e-05 5.3180869e-06 -2.4016909e-05 -3565.7344 0 520400 -3565.7344 -3565.7344 -1.4479156e-07 8.07182e-08 -5.765812e-07 6.1488324e-08 -3565.7344 0 520423 -3565.7344 -3565.7344 6.6759636e-08 1.0492875e-07 8.784299e-08 7.5071703e-09 -3565.7344 0 Loop time of 2.77039 on 1 procs for 1166 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 = -3565.5629922 -3565.73436271 -3565.73436271 Force two-norm initial, final = 28.9927 4.20596e-10 Force max component initial, final = 27.6162 1.10988e-10 Final line search alpha, max atom move = 1 1.10988e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8941 | 1.8941 | 1.8941 | 0.0 | 68.37 Neigh | 0.52268 | 0.52268 | 0.52268 | 0.0 | 18.87 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 3.94 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.05 Other | | 0.2426 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 326 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520423 -3567.414 -3567.414 -7891.5767 2050.1273 -2280.7173 -23444.14 -3567.414 0 520500 -3567.5539 -3567.5539 -1791.7378 -3145.2106 -1141.2872 -1088.7157 -3567.5539 0 520600 -3567.5559 -3567.5559 30.436438 -10.232824 110.51035 -8.9682156 -3567.5559 0 520700 -3567.556 -3567.556 -129.98993 -178.87759 -169.85746 -41.234746 -3567.556 0 520800 -3567.556 -3567.556 -18.549691 -48.983143 14.111412 -20.777342 -3567.556 0 520900 -3567.556 -3567.556 -0.58805913 -1.1995679 -1.1798079 0.6151984 -3567.556 0 521000 -3567.556 -3567.556 -0.020129888 -0.013998569 -0.032610937 -0.013780157 -3567.556 0 521100 -3567.556 -3567.556 -0.0019106726 -0.0058018324 0.0043108388 -0.0042410243 -3567.556 0 521200 -3567.556 -3567.556 -2.1545138e-06 -1.3304375e-06 -2.9599901e-06 -2.1731139e-06 -3567.556 0 521300 -3567.556 -3567.556 5.1815228e-07 6.7303474e-07 5.0226819e-07 3.7915389e-07 -3567.556 0 521400 -3567.556 -3567.556 7.1655069e-09 8.5741518e-08 -3.0594369e-08 -3.3650629e-08 -3567.556 0 521500 -3567.556 -3567.556 -6.2451048e-09 5.8499688e-08 -9.7169509e-08 1.9934506e-08 -3567.556 0 521514 -3567.556 -3567.556 4.0656258e-09 -5.274796e-09 1.4034703e-08 3.4369701e-09 -3567.556 0 Loop time of 2.45717 on 1 procs for 1091 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 = -3567.41399688 -3567.55601069 -3567.55601069 Force two-norm initial, final = 26.0854 4.58564e-11 Force max component initial, final = 24.8013 1.85773e-11 Final line search alpha, max atom move = 1 1.85773e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 69.69 Neigh | 0.40688 | 0.40688 | 0.40688 | 0.0 | 16.56 Comm | 0.090392 | 0.090392 | 0.090392 | 0.0 | 3.68 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.06 Other | | 0.2458 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 286 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521514 -3568.8444 -3568.8444 -5973.8795 1520.1075 -1799.7638 -17641.982 -3568.8444 0 521600 -3568.9229 -3568.9229 -272.10586 -173.47337 -461.73835 -181.10587 -3568.9229 0 521700 -3568.9242 -3568.9242 -12.580012 -9.8106121 -24.640311 -3.289113 -3568.9242 0 521800 -3568.9242 -3568.9242 -25.484246 -20.05745 -51.719042 -4.6762457 -3568.9242 0 521900 -3568.9242 -3568.9242 1.919668 0.49643798 0.96184192 4.3007242 -3568.9242 0 521953 -3568.9242 -3568.9242 0.27960179 1.1276297 0.45232866 -0.74115302 -3568.9242 0 Loop time of 1.11164 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.84443085 -3568.92422165 -3568.92422165 Force two-norm initial, final = 19.6485 0.00165467 Force max component initial, final = 18.6564 0.001192 Final line search alpha, max atom move = 1 0.001192 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66372 | 0.66372 | 0.66372 | 0.0 | 59.71 Neigh | 0.31146 | 0.31146 | 0.31146 | 0.0 | 28.02 Comm | 0.046803 | 0.046803 | 0.046803 | 0.0 | 4.21 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.08894 | | | 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 = 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 : 521953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521953 -3569.5187 -3569.5187 -2762.2552 796.40019 -966.78886 -8116.377 -3569.5187 0 522000 -3569.5343 -3569.5343 104.83731 76.754761 171.97738 65.779788 -3569.5343 0 522100 -3569.535 -3569.535 -12.28766 -19.838222 -25.408015 8.3832561 -3569.535 0 522200 -3569.535 -3569.535 8.1635868 22.449513 -7.5067745 9.5480219 -3569.535 0 522300 -3569.535 -3569.535 1.6586723 4.1535952 2.4238892 -1.6014675 -3569.535 0 522400 -3569.535 -3569.535 -0.0037158104 0.063387461 -0.018421064 -0.056113827 -3569.535 0 522500 -3569.535 -3569.535 0.027557893 0.083140621 0.32920865 -0.32967559 -3569.535 0 522600 -3569.535 -3569.535 9.2242265e-05 0.00026755208 -0.00029150383 0.00030067854 -3569.535 0 522700 -3569.535 -3569.535 0.00012966722 -6.5886697e-05 0.00027012135 0.00018476701 -3569.535 0 522796 -3569.535 -3569.535 -3.962337e-08 2.889457e-08 -8.2113821e-08 -6.5650858e-08 -3569.535 0 Loop time of 2.16186 on 1 procs for 843 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 = -3569.51869485 -3569.53504791 -3569.53504791 Force two-norm initial, final = 9.06414 1.97591e-10 Force max component initial, final = 8.58079 8.68051e-11 Final line search alpha, max atom move = 1 8.68051e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 69.13 Neigh | 0.37822 | 0.37822 | 0.37822 | 0.0 | 17.50 Comm | 0.088814 | 0.088814 | 0.088814 | 0.0 | 4.11 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.04 Other | | 0.1993 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 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 : 522796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522796 -3569.2189 -3569.2189 1513.6172 77.171155 201.0241 4262.6564 -3569.2189 0 522800 -3569.22 -3569.22 -3225.489 -5312.2007 -5632.5068 1268.2406 -3569.22 0 522900 -3569.2231 -3569.2231 25.655666 -118.26609 66.06486 129.16823 -3569.2231 0 523000 -3569.2231 -3569.2231 2.3390366 -0.39773662 5.3186571 2.0961894 -3569.2231 0 523100 -3569.2231 -3569.2231 4.1768673 0.90842846 10.786746 0.8354277 -3569.2231 0 523200 -3569.2231 -3569.2231 1.5610039 0.91191634 2.3393173 1.4317781 -3569.2231 0 523300 -3569.2231 -3569.2231 0.66862486 0.60326835 1.3213134 0.081292798 -3569.2231 0 523400 -3569.2231 -3569.2231 -0.037505992 -0.0057968349 -0.12687402 0.020152876 -3569.2231 0 523500 -3569.2231 -3569.2231 0.022681406 -0.34463847 0.29253009 0.1201526 -3569.2231 0 523600 -3569.2231 -3569.2231 0.0028046479 0.0062629652 3.0295062e-05 0.0021206835 -3569.2231 0 523700 -3569.2231 -3569.2231 7.6538964e-05 5.2710261e-05 1.3336827e-05 0.0001635698 -3569.2231 0 523800 -3569.2231 -3569.2231 2.915617e-05 2.8278898e-05 2.4584669e-05 3.4604942e-05 -3569.2231 0 523900 -3569.2231 -3569.2231 -3.2911491e-07 3.5501734e-07 -8.8862203e-07 -4.5374004e-07 -3569.2231 0 523932 -3569.2231 -3569.2231 7.3496705e-08 1.4535484e-07 -1.4287332e-07 2.1800858e-07 -3569.2231 0 Loop time of 2.17038 on 1 procs for 1136 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 = -3569.21887648 -3569.2231132 -3569.2231132 Force two-norm initial, final = 4.71154 3.58923e-10 Force max component initial, final = 4.50604 2.30453e-10 Final line search alpha, max atom move = 1 2.30453e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6238 | 1.6238 | 1.6238 | 0.0 | 74.82 Neigh | 0.20637 | 0.20637 | 0.20637 | 0.0 | 9.51 Comm | 0.09962 | 0.09962 | 0.09962 | 0.0 | 4.59 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.05 Other | | 0.2391 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 523932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523932 -3568.0044 -3568.0044 5557.3938 -1012.6212 1299.4374 16385.365 -3568.0044 0 524000 -3568.0641 -3568.0641 -1236.4036 -592.71635 -1354.9604 -1761.534 -3568.0641 0 524100 -3568.0652 -3568.0652 11.96557 -10.636219 -36.157559 82.690489 -3568.0652 0 524200 -3568.0653 -3568.0653 -58.748551 -58.688999 -81.195554 -36.3611 -3568.0653 0 524300 -3568.0653 -3568.0653 5.9479728 9.0511692 6.4680325 2.3247168 -3568.0653 0 524400 -3568.0653 -3568.0653 2.1807878 -0.7475041 8.0853841 -0.79551653 -3568.0653 0 524500 -3568.0653 -3568.0653 -0.20679233 -0.77059208 0.9225251 -0.77231001 -3568.0653 0 524600 -3568.0653 -3568.0653 -0.20887871 0.40889042 -0.5074037 -0.52812285 -3568.0653 0 524700 -3568.0653 -3568.0653 -0.50185474 0.2247292 -1.1896618 -0.54063166 -3568.0653 0 524800 -3568.0653 -3568.0653 -0.17202795 -0.24327783 -0.071669934 -0.20113608 -3568.0653 0 524900 -3568.0653 -3568.0653 -0.17187517 -0.051302347 -0.22774552 -0.23657766 -3568.0653 0 525000 -3568.0653 -3568.0653 0.062814661 0.0168216 0.016550506 0.15507188 -3568.0653 0 525100 -3568.0653 -3568.0653 4.3695656e-05 -0.00032797329 0.00039129442 6.7765829e-05 -3568.0653 0 525200 -3568.0653 -3568.0653 8.9827021e-06 1.3044068e-05 5.7615914e-06 8.1424466e-06 -3568.0653 0 525300 -3568.0653 -3568.0653 1.1288912e-06 9.9543428e-07 1.3785474e-06 1.0126918e-06 -3568.0653 0 525345 -3568.0653 -3568.0653 -3.9259638e-07 -5.2015952e-07 -2.7018975e-07 -3.8743987e-07 -3568.0653 0 Loop time of 2.38829 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.00439357 -3568.06526142 -3568.06526142 Force two-norm initial, final = 18.1936 7.44655e-10 Force max component initial, final = 17.322 5.50069e-10 Final line search alpha, max atom move = 1 5.50069e-10 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8233 | 1.8233 | 1.8233 | 0.0 | 76.34 Neigh | 0.25542 | 0.25542 | 0.25542 | 0.0 | 10.69 Comm | 0.089676 | 0.089676 | 0.089676 | 0.0 | 3.75 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.06 Other | | 0.2181 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 236 Dangerous builds = 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 : 525345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525345 -3566.1898 -3566.1898 8732.6743 -1842.4608 2171.1413 25869.343 -3566.1898 0 525400 -3566.3259 -3566.3259 -246.84456 -302.77618 -11.986477 -425.77101 -3566.3259 0 525500 -3566.3312 -3566.3312 129.92699 75.958834 59.466966 254.35516 -3566.3312 0 525600 -3566.3312 -3566.3312 20.400962 -10.711352 46.95857 24.955667 -3566.3312 0 525700 -3566.3312 -3566.3312 -12.778903 -6.657898 -26.696369 -4.9824404 -3566.3312 0 525800 -3566.3312 -3566.3312 3.0541916 2.3155655 0.96794311 5.8790663 -3566.3312 0 525900 -3566.3312 -3566.3312 -1.4927845 1.3119381 -3.7627757 -2.027516 -3566.3312 0 526000 -3566.3312 -3566.3312 -0.064201283 -0.17721758 -0.076114987 0.060728719 -3566.3312 0 526021 -3566.3312 -3566.3312 0.018982566 0.02927412 -0.059394487 0.087068064 -3566.3312 0 Loop time of 1.34132 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.18977896 -3566.33124557 -3566.33124557 Force two-norm initial, final = 28.7153 0.000128055 Force max component initial, final = 27.3541 9.20584e-05 Final line search alpha, max atom move = 1 9.20584e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88935 | 0.88935 | 0.88935 | 0.0 | 66.30 Neigh | 0.28497 | 0.28497 | 0.28497 | 0.0 | 21.25 Comm | 0.055175 | 0.055175 | 0.055175 | 0.0 | 4.11 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.1109 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 258 Dangerous builds = 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 : 526021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526021 -3564.1373 -3564.1373 10364.539 -2217.2474 2548.4209 30762.443 -3564.1373 0 526100 -3564.3275 -3564.3275 -637.70789 -594.50646 -116.18157 -1202.4357 -3564.3275 0 526200 -3564.3311 -3564.3311 -12.413582 2.4372457 -19.55351 -20.124483 -3564.3311 0 526300 -3564.3312 -3564.3312 29.113653 88.276112 -6.8909426 5.9557906 -3564.3312 0 526400 -3564.3312 -3564.3312 -1.5551998 -0.79454246 -1.5788956 -2.2921612 -3564.3312 0 526500 -3564.3312 -3564.3312 1.2654399 1.8536938 0.7077631 1.2348629 -3564.3312 0 526600 -3564.3312 -3564.3312 -0.0036368456 -0.0064946103 -0.0032143619 -0.0012015645 -3564.3312 0 526700 -3564.3312 -3564.3312 -8.1552367e-05 0.00019847823 -0.00031297091 -0.00013016442 -3564.3312 0 526707 -3564.3312 -3564.3312 0.0001468583 0.0001555162 0.00022310171 6.1956984e-05 -3564.3312 0 Loop time of 1.3316 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.13727133 -3564.33116671 -3564.33116671 Force two-norm initial, final = 34.1356 2.99936e-07 Force max component initial, final = 32.5393 2.3607e-07 Final line search alpha, max atom move = 1 2.3607e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8863 | 0.8863 | 0.8863 | 0.0 | 66.56 Neigh | 0.28061 | 0.28061 | 0.28061 | 0.0 | 21.07 Comm | 0.054406 | 0.054406 | 0.054406 | 0.0 | 4.09 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.1094 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 259 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 : 526707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526707 -3562.1069 -3562.1069 10538.322 -2767.138 2665.0554 31717.049 -3562.1069 0 526800 -3562.3079 -3562.3079 42.967294 -544.5966 117.36614 556.13234 -3562.3079 0 526900 -3562.309 -3562.309 43.539896 43.465401 34.576066 52.578221 -3562.309 0 527000 -3562.3091 -3562.3091 -9.0822624 -11.000275 -6.3149475 -9.9315644 -3562.3091 0 527100 -3562.3091 -3562.3091 1.756786 3.2378833 7.7293323 -5.6968577 -3562.3091 0 527200 -3562.3091 -3562.3091 0.45999182 0.59610127 0.7143955 0.069478677 -3562.3091 0 527300 -3562.3091 -3562.3091 -1.2157767 -1.7652667 -1.5837127 -0.29835052 -3562.3091 0 527400 -3562.3091 -3562.3091 -0.4367533 -1.0772109 0.070977857 -0.30402685 -3562.3091 0 527500 -3562.3091 -3562.3091 -0.012092439 -0.011582291 0.012895316 -0.037590343 -3562.3091 0 527600 -3562.3091 -3562.3091 -0.0002298162 -0.00025503159 -0.00014563913 -0.00028877788 -3562.3091 0 527700 -3562.3091 -3562.3091 -1.6214587e-05 -1.5302848e-05 -2.6244091e-05 -7.0968221e-06 -3562.3091 0 527775 -3562.3091 -3562.3091 5.1962806e-07 2.7865852e-07 2.7426942e-07 1.0059563e-06 -3562.3091 0 Loop time of 1.87767 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.10688455 -3562.30913418 -3562.30913418 Force two-norm initial, final = 35.2264 2.64342e-09 Force max component initial, final = 33.563 1.06445e-09 Final line search alpha, max atom move = 1 1.06445e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 71.37 Neigh | 0.30032 | 0.30032 | 0.30032 | 0.0 | 15.99 Comm | 0.073937 | 0.073937 | 0.073937 | 0.0 | 3.94 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.06 Other | | 0.1619 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 279 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 : 527775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527775 -3560.244 -3560.244 10037.408 -2695.2422 2419.349 30388.119 -3560.244 0 527800 -3560.4096 -3560.4096 663.46345 873.59561 -492.5536 1609.3483 -3560.4096 0 527900 -3560.4242 -3560.4242 -629.97777 -90.459309 -1091.782 -707.692 -3560.4242 0 528000 -3560.4251 -3560.4251 38.121572 24.942232 81.330629 8.0918551 -3560.4251 0 528100 -3560.4251 -3560.4251 5.8631021 17.265237 4.2459926 -3.9219234 -3560.4251 0 528200 -3560.4251 -3560.4251 -0.85979935 -1.1292869 -0.37600293 -1.0741082 -3560.4251 0 528300 -3560.4251 -3560.4251 -0.13941434 -0.043001218 -0.044732596 -0.33050921 -3560.4251 0 528400 -3560.4251 -3560.4251 0.03464435 0.068220817 0.072929385 -0.037217152 -3560.4251 0 528500 -3560.4251 -3560.4251 0.14686455 0.13418758 0.091596839 0.21480923 -3560.4251 0 528570 -3560.4251 -3560.4251 0.0094528276 0.0070275718 0.0087051804 0.012625731 -3560.4251 0 Loop time of 1.42379 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 = -3560.24398928 -3560.42510088 -3560.42510088 Force two-norm initial, final = 33.702 2.0132e-05 Force max component initial, final = 32.1707 1.33659e-05 Final line search alpha, max atom move = 1 1.33659e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 71.45 Neigh | 0.22705 | 0.22705 | 0.22705 | 0.0 | 15.95 Comm | 0.056171 | 0.056171 | 0.056171 | 0.0 | 3.95 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.06 Other | | 0.1222 | | | 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: 59673 ave 59673 max 59673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59673 Ave neighs/atom = 514.422 Neighbor list builds = 215 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 : 528570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528570 -3558.6231 -3558.6231 8745.1296 -2680.3333 2118.2125 26797.51 -3558.6231 0 528600 -3558.7553 -3558.7553 1899.0559 1859.2569 2276.8269 1561.0839 -3558.7553 0 528700 -3558.7655 -3558.7655 -94.53513 792.46632 -296.62786 -779.44385 -3558.7655 0 528800 -3558.7659 -3558.7659 -13.196882 0.85967357 -25.368516 -15.081803 -3558.7659 0 528900 -3558.7659 -3558.7659 -14.675062 -33.084273 -10.30289 -0.63802386 -3558.7659 0 529000 -3558.7659 -3558.7659 -10.765527 -2.0181743 -13.485819 -16.792587 -3558.7659 0 529100 -3558.7659 -3558.7659 0.093473245 -0.58816837 1.7165619 -0.84797381 -3558.7659 0 529200 -3558.7659 -3558.7659 -0.35144532 -0.52873813 -1.0433756 0.51777777 -3558.7659 0 529300 -3558.7659 -3558.7659 -0.00073657824 -0.013531943 0.016199856 -0.004877648 -3558.7659 0 529400 -3558.7659 -3558.7659 -0.0051688612 -0.059936235 0.03156125 0.012868401 -3558.7659 0 529500 -3558.7659 -3558.7659 0.0089074563 0.0060577292 0.012471761 0.0081928792 -3558.7659 0 529600 -3558.7659 -3558.7659 2.9692145e-05 0.00012425051 1.2856818e-05 -4.8030894e-05 -3558.7659 0 529700 -3558.7659 -3558.7659 -3.486206e-07 -6.6267829e-08 -7.9082169e-08 -9.0051181e-07 -3558.7659 0 529739 -3558.7659 -3558.7659 5.6845804e-08 1.0122388e-07 1.6029565e-07 -9.0982111e-08 -3558.7659 0 Loop time of 2.05159 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.62312987 -3558.76592735 -3558.76592735 Force two-norm initial, final = 29.7573 5.31755e-10 Force max component initial, final = 28.3816 1.69829e-10 Final line search alpha, max atom move = 1 1.69829e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.489 | 1.489 | 1.489 | 0.0 | 72.58 Neigh | 0.30059 | 0.30059 | 0.30059 | 0.0 | 14.65 Comm | 0.079703 | 0.079703 | 0.079703 | 0.0 | 3.88 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.06 Other | | 0.1807 | | | 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: 59673 ave 59673 max 59673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59673 Ave neighs/atom = 514.422 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529739 -3557.2675 -3557.2675 7431.8685 -2256.2057 1782.9621 22768.849 -3557.2675 0 529800 -3557.3681 -3557.3681 -22.358067 -69.136424 193.13635 -191.07413 -3557.3681 0 529900 -3557.3705 -3557.3705 7.6149215 61.506239 -24.21135 -14.450124 -3557.3705 0 530000 -3557.3707 -3557.3707 46.764867 -44.536615 -12.48423 197.31545 -3557.3707 0 530100 -3557.3707 -3557.3707 -1.55237 -2.2296567 -1.2689503 -1.1585031 -3557.3707 0 530200 -3557.3707 -3557.3707 1.7000348 2.4838369 2.2919479 0.3243195 -3557.3707 0 530300 -3557.3707 -3557.3707 0.12928767 -0.19606541 -0.25628122 0.84020964 -3557.3707 0 530400 -3557.3707 -3557.3707 -0.66600193 0.16161657 -0.82855752 -1.3310648 -3557.3707 0 530500 -3557.3707 -3557.3707 0.58882648 0.50128635 0.83720788 0.42798519 -3557.3707 0 530600 -3557.3707 -3557.3707 -0.0015968522 0.018039615 -0.0039082612 -0.018921911 -3557.3707 0 530700 -3557.3707 -3557.3707 -0.009396354 -0.012351492 -0.012669214 -0.0031683557 -3557.3707 0 530800 -3557.3707 -3557.3707 -0.039786331 -0.054898018 -0.054689842 -0.0097711332 -3557.3707 0 530900 -3557.3707 -3557.3707 3.5838883e-05 3.3388606e-05 3.5951438e-05 3.8176605e-05 -3557.3707 0 531000 -3557.3707 -3557.3707 2.0652919e-08 9.3169574e-08 1.5676986e-08 -4.6887804e-08 -3557.3707 0 531007 -3557.3707 -3557.3707 6.8070404e-08 8.2476703e-08 1.2805292e-07 -6.318407e-09 -3557.3707 0 Loop time of 2.19234 on 1 procs for 1268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.2674876 -3557.37067326 -3557.37067326 Force two-norm initial, final = 25.2656 2.77383e-10 Force max component initial, final = 24.1241 1.35716e-10 Final line search alpha, max atom move = 1 1.35716e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6602 | 1.6602 | 1.6602 | 0.0 | 75.73 Neigh | 0.24387 | 0.24387 | 0.24387 | 0.0 | 11.12 Comm | 0.082947 | 0.082947 | 0.082947 | 0.0 | 3.78 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.06 Other | | 0.2036 | | | 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: 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 = 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 : 531007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531007 -3556.1873 -3556.1873 5994.0207 -1940.9882 1408.4953 18514.555 -3556.1873 0 531100 -3556.2544 -3556.2544 325.86082 481.1661 136.40181 360.01455 -3556.2544 0 531200 -3556.2548 -3556.2548 -27.49548 -7.3295753 3.4154547 -78.57232 -3556.2548 0 531300 -3556.2548 -3556.2548 -2.450638 -5.2986975 -0.6752104 -1.3780059 -3556.2548 0 531400 -3556.2548 -3556.2548 0.37948852 2.4882013 -0.63133011 -0.71840559 -3556.2548 0 531500 -3556.2548 -3556.2548 -0.28501981 -0.20147017 -0.38750642 -0.26608285 -3556.2548 0 531600 -3556.2548 -3556.2548 -0.026134107 0.044284373 -0.061781982 -0.060904713 -3556.2548 0 531700 -3556.2548 -3556.2548 -0.0046120105 0.0052389999 -0.0025218667 -0.016553165 -3556.2548 0 531800 -3556.2548 -3556.2548 5.2814519e-06 3.2252624e-05 5.6134038e-06 -2.2021672e-05 -3556.2548 0 531874 -3556.2548 -3556.2548 -7.8080123e-08 4.5989088e-08 -1.6528725e-07 -1.1494221e-07 -3556.2548 0 Loop time of 1.56637 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.1872975 -3556.25477575 -3556.25477575 Force two-norm initial, final = 20.5276 2.45672e-10 Force max component initial, final = 19.6232 1.75229e-10 Final line search alpha, max atom move = 1 1.75229e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 69.99 Neigh | 0.27492 | 0.27492 | 0.27492 | 0.0 | 17.55 Comm | 0.062166 | 0.062166 | 0.062166 | 0.0 | 3.97 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.1319 | | | 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: 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 = 260 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531874 -3555.3821 -3555.3821 4321.8723 -1624.8175 1006.4205 13584.014 -3555.3821 0 531900 -3555.4165 -3555.4165 -767.62403 1480.3545 -517.95961 -3265.267 -3555.4165 0 532000 -3555.4198 -3555.4198 135.35048 33.777049 -29.633978 401.90836 -3555.4198 0 532100 -3555.4199 -3555.4199 -5.2462446 -5.5606695 15.540039 -25.718103 -3555.4199 0 532200 -3555.4199 -3555.4199 -2.5220187 -3.1863557 -3.068258 -1.3114426 -3555.4199 0 532300 -3555.4199 -3555.4199 2.9860528 3.9355263 6.0672496 -1.0446176 -3555.4199 0 532400 -3555.4199 -3555.4199 -1.4480294 -0.79569115 -2.5657952 -0.98260172 -3555.4199 0 532500 -3555.4199 -3555.4199 -0.0080594366 0.10595777 -0.029932488 -0.10020359 -3555.4199 0 532600 -3555.4199 -3555.4199 -0.0020784502 -0.002028278 -0.0019959547 -0.0022111177 -3555.4199 0 532700 -3555.4199 -3555.4199 -1.3333714e-05 2.3508776e-06 -9.714866e-05 5.4796639e-05 -3555.4199 0 532730 -3555.4199 -3555.4199 -2.1957541e-06 -4.7770299e-06 -8.828257e-06 7.0180246e-06 -3555.4199 0 Loop time of 1.5091 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.382142 -3555.41988442 -3555.41988442 Force two-norm initial, final = 15.0956 1.31051e-08 Force max component initial, final = 14.4015 9.36131e-09 Final line search alpha, max atom move = 1 9.36131e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 71.07 Neigh | 0.24714 | 0.24714 | 0.24714 | 0.0 | 16.38 Comm | 0.059255 | 0.059255 | 0.059255 | 0.0 | 3.93 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.129 | | | 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: 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 = 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 : 532730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532730 -3554.8476 -3554.8476 2891.8492 -1139.9245 709.30842 9106.1638 -3554.8476 0 532800 -3554.8642 -3554.8642 -150.62006 -67.229952 -266.68726 -117.94297 -3554.8642 0 532900 -3554.8645 -3554.8645 21.327871 -35.328041 72.420184 26.891469 -3554.8645 0 533000 -3554.8645 -3554.8645 13.181738 6.5481025 -5.5536058 38.550719 -3554.8645 0 533100 -3554.8645 -3554.8645 -1.4010605 -4.0357722 -1.349576 1.1821667 -3554.8645 0 533200 -3554.8645 -3554.8645 0.048635968 0.043068861 0.022567047 0.080271996 -3554.8645 0 533300 -3554.8645 -3554.8645 0.0010105291 0.00077534452 0.0020987499 0.00015749281 -3554.8645 0 533400 -3554.8645 -3554.8645 0.000738044 0.0011141675 0.00042262035 0.00067734418 -3554.8645 0 533450 -3554.8645 -3554.8645 5.5420644e-05 -5.6715734e-05 6.0511298e-05 0.00016246637 -3554.8645 0 Loop time of 1.26224 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.84759129 -3554.86450409 -3554.86450409 Force two-norm initial, final = 10.1193 2.03766e-07 Force max component initial, final = 9.65618 1.72279e-07 Final line search alpha, max atom move = 1 1.72279e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90348 | 0.90348 | 0.90348 | 0.0 | 71.58 Neigh | 0.19903 | 0.19903 | 0.19903 | 0.0 | 15.77 Comm | 0.049682 | 0.049682 | 0.049682 | 0.0 | 3.94 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.1092 | | | 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: 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 = 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 : 533450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533450 -3554.5807 -3554.5807 1498.9878 -399.27095 341.87256 4554.3617 -3554.5807 0 533500 -3554.5847 -3554.5847 -32.943949 -294.19342 148.37018 46.991395 -3554.5847 0 533600 -3554.585 -3554.585 2.7324908 -69.140149 71.999147 5.3384745 -3554.585 0 533700 -3554.585 -3554.585 6.2168271 -8.7502134 2.3646456 25.036049 -3554.585 0 533800 -3554.585 -3554.585 1.577043 -0.22746668 1.6506408 3.307955 -3554.585 0 533900 -3554.585 -3554.585 0.13712872 0.2190248 -0.55074921 0.74311058 -3554.585 0 534000 -3554.585 -3554.585 0.13438728 0.081229102 -0.48102712 0.80295988 -3554.585 0 534100 -3554.585 -3554.585 0.016404526 -0.079506445 -0.094359117 0.22307914 -3554.585 0 534200 -3554.585 -3554.585 -0.033850348 -0.025579731 -0.019159971 -0.056811342 -3554.585 0 534300 -3554.585 -3554.585 -7.4526943e-05 -0.0001806931 -0.00042862161 0.00038573388 -3554.585 0 534395 -3554.585 -3554.585 5.7035897e-05 0.00014985318 -2.1392324e-05 4.2646834e-05 -3554.585 0 Loop time of 1.6161 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 = -3554.58065996 -3554.58498526 -3554.58498526 Force two-norm initial, final = 5.04237 1.67431e-07 Force max component initial, final = 4.83014 1.5894e-07 Final line search alpha, max atom move = 1 1.5894e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 75.30 Neigh | 0.18569 | 0.18569 | 0.18569 | 0.0 | 11.49 Comm | 0.061992 | 0.061992 | 0.061992 | 0.0 | 3.84 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.06 Other | | 0.1502 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 534395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534395 -3554.5788 -3554.5788 9.9382137 -47.472739 43.286732 34.000648 -3554.5788 0 534400 -3554.5788 -3554.5788 -19.925853 -35.011799 3.6414816 -28.407242 -3554.5788 0 534500 -3554.5788 -3554.5788 -0.7599346 -0.91625443 -1.2948158 -0.068733548 -3554.5788 0 534600 -3554.5788 -3554.5788 -0.26070826 -0.024859347 -0.26256194 -0.49470348 -3554.5788 0 534700 -3554.5788 -3554.5788 0.24307657 0.3005957 0.19008917 0.23854485 -3554.5788 0 534800 -3554.5788 -3554.5788 -0.034419691 -0.034022096 -0.041981896 -0.02725508 -3554.5788 0 534900 -3554.5788 -3554.5788 2.7825129e-05 1.3893162e-05 5.3672915e-05 1.590931e-05 -3554.5788 0 535000 -3554.5788 -3554.5788 -4.2494284e-07 6.1364928e-08 1.7664554e-06 -3.1026489e-06 -3554.5788 0 535011 -3554.5788 -3554.5788 1.1533396e-06 4.851657e-07 1.1200835e-06 1.8547697e-06 -3554.5788 0 Loop time of 0.89799 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.57880685 -3554.57880919 -3554.57880919 Force two-norm initial, final = 0.08481 2.37488e-09 Force max component initial, final = 0.050351 1.96723e-09 Final line search alpha, max atom move = 1 1.96723e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75941 | 0.75941 | 0.75941 | 0.0 | 84.57 Neigh | 0.012172 | 0.012172 | 0.012172 | 0.0 | 1.36 Comm | 0.032463 | 0.032463 | 0.032463 | 0.0 | 3.62 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.09318 | | | 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: 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 = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535011 -3554.8433 -3554.8433 -1281.1499 594.38615 -304.83641 -4132.9993 -3554.8433 0 535100 -3554.847 -3554.847 -10.841989 -163.54044 99.776563 31.237912 -3554.847 0 535200 -3554.847 -3554.847 -8.3791542 -13.193414 -2.0117902 -9.9322586 -3554.847 0 535300 -3554.847 -3554.847 0.083122428 1.1502754 -0.40286877 -0.4980393 -3554.847 0 535400 -3554.847 -3554.847 2.8470393 1.3006994 2.7665755 4.473843 -3554.847 0 535500 -3554.847 -3554.847 -0.75058046 0.24005979 -1.0334029 -1.4583983 -3554.847 0 535600 -3554.847 -3554.847 -0.014223781 -0.052216067 0.050704497 -0.041159772 -3554.847 0 535700 -3554.847 -3554.847 -0.0018707082 -0.013474421 0.0042665934 0.0035957027 -3554.847 0 535788 -3554.847 -3554.847 7.5950198e-07 -3.2241304e-06 3.2657963e-06 2.2368401e-06 -3554.847 0 Loop time of 1.46883 on 1 procs for 777 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 = -3554.84325912 -3554.8469912 -3554.8469912 Force two-norm initial, final = 4.60528 5.61214e-09 Force max component initial, final = 4.38359 3.4636e-09 Final line search alpha, max atom move = 1 3.4636e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 73.24 Neigh | 0.19959 | 0.19959 | 0.19959 | 0.0 | 13.59 Comm | 0.053175 | 0.053175 | 0.053175 | 0.0 | 3.62 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1394 | | | 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: 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 = 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 : 535788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535788 -3555.3742 -3555.3742 -2643.9793 1004.0641 -611.3561 -8324.6459 -3555.3742 0 535800 -3555.3865 -3555.3865 144.25995 435.43052 3.3217306 -5.9723941 -3555.3865 0 535900 -3555.3895 -3555.3895 -253.33624 98.636834 -84.739976 -773.90559 -3555.3895 0 536000 -3555.3896 -3555.3896 -7.3264729 -15.397489 6.3516212 -12.933551 -3555.3896 0 536100 -3555.3896 -3555.3896 -2.1187138 -1.7461714 -4.3453492 -0.26462091 -3555.3896 0 536200 -3555.3896 -3555.3896 -1.024173 -3.1121247 -0.062308273 0.10191396 -3555.3896 0 536300 -3555.3896 -3555.3896 0.17258042 0.28286502 0.062507616 0.17236863 -3555.3896 0 536392 -3555.3896 -3555.3896 0.026334911 0.03450072 0.0011788753 0.043325137 -3555.3896 0 Loop time of 1.36871 on 1 procs for 604 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 = -3555.37422481 -3555.38955775 -3555.38955775 Force two-norm initial, final = 9.24697 0.000130089 Force max component initial, final = 8.82879 4.59491e-05 Final line search alpha, max atom move = 1 4.59491e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94344 | 0.94344 | 0.94344 | 0.0 | 68.93 Neigh | 0.27789 | 0.27789 | 0.27789 | 0.0 | 20.30 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 3.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.05 Other | | 0.1019 | | | 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: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 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 : 536392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536392 -3556.1754 -3556.1754 -4055.037 1314.9627 -1007.142 -12472.932 -3556.1754 0 536400 -3556.1991 -3556.1991 -1338.0996 -2018.7841 -505.04429 -1490.4705 -3556.1991 0 536500 -3556.2098 -3556.2098 -43.459757 -109.97238 240.94804 -261.35493 -3556.2098 0 536600 -3556.2101 -3556.2101 5.1030731 17.844924 4.1451386 -6.6808428 -3556.2101 0 536700 -3556.2101 -3556.2101 -12.47256 -13.591278 -6.780412 -17.04599 -3556.2101 0 536800 -3556.2101 -3556.2101 -0.0094092319 -0.017810802 -0.098883392 0.088466498 -3556.2101 0 536850 -3556.2101 -3556.2101 0.013749605 -0.031176897 0.1166925 -0.044266787 -3556.2101 0 Loop time of 1.12304 on 1 procs for 458 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 = -3556.17541678 -3556.21013002 -3556.21013002 Force two-norm initial, final = 13.8339 0.000172487 Force max component initial, final = 13.2265 0.000123719 Final line search alpha, max atom move = 1 0.000123719 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72937 | 0.72937 | 0.72937 | 0.0 | 64.95 Neigh | 0.2705 | 0.2705 | 0.2705 | 0.0 | 24.09 Comm | 0.050397 | 0.050397 | 0.050397 | 0.0 | 4.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.05 Other | | 0.07214 | | | 6.42 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 222 Dangerous builds = 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 : 536850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536850 -3557.2512 -3557.2512 -5235.3919 1690.4305 -1192.2137 -16204.393 -3557.2512 0 536900 -3557.3082 -3557.3082 286.45292 -15.857922 -46.941712 922.1584 -3557.3082 0 537000 -3557.3119 -3557.3119 -73.336286 -118.54979 -251.79364 150.33457 -3557.3119 0 537100 -3557.3119 -3557.3119 -60.929958 -28.355641 -58.561869 -95.872363 -3557.3119 0 537200 -3557.3119 -3557.3119 1.0972737 2.0768291 0.84093196 0.37406018 -3557.3119 0 537300 -3557.3119 -3557.3119 0.43589281 -4.2220826 3.5417921 1.9879689 -3557.3119 0 537400 -3557.3119 -3557.3119 0.073689116 0.11900158 0.029984416 0.072081348 -3557.3119 0 537500 -3557.3119 -3557.3119 0.11030408 0.017101783 0.20375298 0.11005748 -3557.3119 0 537600 -3557.3119 -3557.3119 -0.001401345 -0.0019097274 -0.0019860671 -0.00030824047 -3557.3119 0 537700 -3557.3119 -3557.3119 -8.626287e-05 0.00049698536 -0.00010897052 -0.00064680345 -3557.3119 0 537800 -3557.3119 -3557.3119 -6.2572822e-06 2.3484243e-06 3.980116e-06 -2.5100387e-05 -3557.3119 0 537900 -3557.3119 -3557.3119 1.2024997e-06 7.6501546e-06 -2.2733158e-06 -1.7693396e-06 -3557.3119 0 538000 -3557.3119 -3557.3119 -8.133323e-08 -4.7887809e-07 -1.7984983e-07 4.1472824e-07 -3557.3119 0 538050 -3557.3119 -3557.3119 -3.9015261e-08 -6.114408e-08 -3.9190016e-08 -1.6711687e-08 -3557.3119 0 Loop time of 2.50515 on 1 procs for 1200 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 = -3557.25115207 -3557.31191082 -3557.31191082 Force two-norm initial, final = 17.9755 9.99507e-11 Force max component initial, final = 17.1798 6.48044e-11 Final line search alpha, max atom move = 1 6.48044e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8142 | 1.8142 | 1.8142 | 0.0 | 72.42 Neigh | 0.32958 | 0.32958 | 0.32958 | 0.0 | 13.16 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 4.76 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.05 Other | | 0.2405 | | | 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: 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 = 252 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 : 538050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538050 -3558.6017 -3558.6017 -6489.3012 1913.1068 -1542.7336 -19838.277 -3558.6017 0 538100 -3558.6886 -3558.6886 412.16123 568.07154 672.14627 -3.7341174 -3558.6886 0 538200 -3558.6942 -3558.6942 -192.70361 202.24424 -944.64598 164.29091 -3558.6942 0 538300 -3558.6942 -3558.6942 -5.9894176 -2.2736958 2.5601096 -18.254667 -3558.6942 0 538400 -3558.6943 -3558.6943 2.0699965 3.2778811 2.318819 0.61328957 -3558.6943 0 538500 -3558.6943 -3558.6943 5.1346946 11.212515 3.2865272 0.90504129 -3558.6943 0 538600 -3558.6943 -3558.6943 0.38662209 1.0608482 -1.876457 1.9754751 -3558.6943 0 538655 -3558.6943 -3558.6943 -0.041194457 -0.32394431 -0.75037763 0.95073857 -3558.6943 0 Loop time of 1.45253 on 1 procs for 605 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 = -3558.60169714 -3558.69426326 -3558.69426326 Force two-norm initial, final = 21.9999 0.00148014 Force max component initial, final = 21.0266 0.0010077 Final line search alpha, max atom move = 1 0.0010077 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91887 | 0.91887 | 0.91887 | 0.0 | 63.26 Neigh | 0.33838 | 0.33838 | 0.33838 | 0.0 | 23.30 Comm | 0.071954 | 0.071954 | 0.071954 | 0.0 | 4.95 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.04 Other | | 0.1225 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 538655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538655 -3560.2139 -3560.2139 -7512.5875 2199.2154 -1774.4334 -22962.545 -3560.2139 0 538700 -3560.3329 -3560.3329 737.17751 709.45668 2891.4114 -1389.3355 -3560.3329 0 538800 -3560.3409 -3560.3409 42.595851 145.9151 -78.96089 60.833342 -3560.3409 0 538900 -3560.3409 -3560.3409 -45.655636 -79.049884 -18.434545 -39.482479 -3560.3409 0 539000 -3560.3409 -3560.3409 -4.1821303 -4.6714281 -18.707063 10.8321 -3560.3409 0 539100 -3560.341 -3560.341 0.31541402 2.6329487 -8.322322 6.6356154 -3560.341 0 539200 -3560.341 -3560.341 0.033101477 0.17620852 -0.035002073 -0.04190202 -3560.341 0 539300 -3560.341 -3560.341 -0.046647908 0.93913312 -0.50911682 -0.56996002 -3560.341 0 539400 -3560.341 -3560.341 0.057164597 0.016791128 0.086704785 0.067997879 -3560.341 0 539405 -3560.341 -3560.341 -0.0018025383 -0.0091863808 0.0077884365 -0.0040096707 -3560.341 0 Loop time of 1.67513 on 1 procs for 750 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 = -3560.21390189 -3560.34095271 -3560.34095271 Force two-norm initial, final = 25.4727 1.83419e-05 Force max component initial, final = 24.3299 9.72898e-06 Final line search alpha, max atom move = 1 9.72898e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 68.26 Neigh | 0.30392 | 0.30392 | 0.30392 | 0.0 | 18.14 Comm | 0.07245 | 0.07245 | 0.07245 | 0.0 | 4.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.1544 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 539405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539405 -3562.0534 -3562.0534 -8349.7996 2286.8064 -1906.1108 -25430.094 -3562.0534 0 539500 -3562.2105 -3562.2105 -86.424546 -86.094309 -103.90021 -69.279121 -3562.2105 0 539600 -3562.2129 -3562.2129 -54.240197 -112.44038 0.75641154 -51.036623 -3562.2129 0 539700 -3562.2129 -3562.2129 -16.224468 27.578729 -53.646391 -22.605742 -3562.2129 0 539800 -3562.2129 -3562.2129 3.2127609 -12.237363 7.826582 14.049064 -3562.2129 0 539900 -3562.2129 -3562.2129 -1.207959 -0.5915394 0.36937045 -3.4017081 -3562.2129 0 540000 -3562.2129 -3562.2129 -0.96280097 -0.99237623 -1.8376819 -0.058344743 -3562.2129 0 540100 -3562.2129 -3562.2129 -0.69353946 -1.1452304 -0.72986554 -0.20552238 -3562.2129 0 540200 -3562.2129 -3562.2129 -0.030511342 -0.052573875 -0.0125874 -0.02637275 -3562.2129 0 540300 -3562.2129 -3562.2129 -7.5867932e-05 0.00048590107 -0.00051580622 -0.00019769864 -3562.2129 0 540400 -3562.2129 -3562.2129 -1.2460794e-06 -8.0054733e-07 -1.8408309e-06 -1.0968601e-06 -3562.2129 0 540408 -3562.2129 -3562.2129 -2.7253716e-07 -1.4500423e-07 -4.8138807e-07 -1.9121917e-07 -3562.2129 0 Loop time of 2.21646 on 1 procs for 1003 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 = -3562.05339935 -3562.21294479 -3562.21294479 Force two-norm initial, final = 28.2012 1.48862e-09 Force max component initial, final = 26.934 5.09667e-10 Final line search alpha, max atom move = 1 5.09667e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 69.32 Neigh | 0.3886 | 0.3886 | 0.3886 | 0.0 | 17.53 Comm | 0.08476 | 0.08476 | 0.08476 | 0.0 | 3.82 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.05 Other | | 0.2052 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 288 Dangerous builds = 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 : 540408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540408 -3564.0497 -3564.0497 -8821.5808 2229.9769 -2110.684 -26584.035 -3564.0497 0 540500 -3564.2263 -3564.2263 -95.676744 -183.92176 -141.15855 38.050081 -3564.2263 0 540600 -3564.2282 -3564.2282 -65.374429 -74.654212 -99.533746 -21.93533 -3564.2282 0 540700 -3564.2282 -3564.2282 -0.23975968 0.4205754 3.2919024 -4.4317568 -3564.2282 0 540800 -3564.2282 -3564.2282 1.1883673 0.74761437 2.8204134 -0.0029258442 -3564.2282 0 540900 -3564.2282 -3564.2282 1.3621016 -0.84531878 1.8343037 3.0973198 -3564.2282 0 541000 -3564.2282 -3564.2282 0.030982412 0.16196209 -0.047373125 -0.021641726 -3564.2282 0 541034 -3564.2282 -3564.2282 0.060052277 0.24774808 -0.079347586 0.011756332 -3564.2282 0 Loop time of 1.51036 on 1 procs for 626 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 = -3564.04968439 -3564.22819988 -3564.22819988 Force two-norm initial, final = 29.4991 0.000277368 Force max component initial, final = 28.1442 0.000262143 Final line search alpha, max atom move = 1 0.000262143 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95847 | 0.95847 | 0.95847 | 0.0 | 63.46 Neigh | 0.3734 | 0.3734 | 0.3734 | 0.0 | 24.72 Comm | 0.075598 | 0.075598 | 0.075598 | 0.0 | 5.01 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.05 Other | | 0.102 | | | 6.75 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: 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 = 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 : 541034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541034 -3566.0608 -3566.0608 -8747.5269 1954.1452 -2160.8735 -26035.852 -3566.0608 0 541100 -3566.2288 -3566.2288 -1790.6315 -3173.9359 -1000.0539 -1197.9047 -3566.2288 0 541200 -3566.2341 -3566.2341 16.510817 3.9989878 -1.9319029 47.465365 -3566.2341 0 541300 -3566.2341 -3566.2341 -22.004141 -11.569019 -73.005608 18.562203 -3566.2341 0 541400 -3566.2341 -3566.2341 -0.46616104 -0.68969422 -1.2229682 0.51417924 -3566.2341 0 541500 -3566.2341 -3566.2341 0.103592 0.10044744 0.15412994 0.056198619 -3566.2341 0 541600 -3566.2341 -3566.2341 -0.0089426497 -0.011469846 0.0048286004 -0.020186704 -3566.2341 0 541700 -3566.2341 -3566.2341 -0.0051802004 -0.0043339752 -0.011285544 7.8917759e-05 -3566.2341 0 541800 -3566.2341 -3566.2341 5.5711353e-06 3.5719847e-06 7.4484162e-06 5.6930051e-06 -3566.2341 0 541858 -3566.2341 -3566.2341 -1.9015055e-07 -5.4958675e-07 6.0299941e-08 -8.1164845e-08 -3566.2341 0 Loop time of 1.77805 on 1 procs for 824 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 = -3566.06082481 -3566.23412897 -3566.23412897 Force two-norm initial, final = 28.89 6.9587e-10 Force max component initial, final = 27.5518 5.81263e-10 Final line search alpha, max atom move = 1 5.81263e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2548 | 1.2548 | 1.2548 | 0.0 | 70.57 Neigh | 0.30636 | 0.30636 | 0.30636 | 0.0 | 17.23 Comm | 0.077572 | 0.077572 | 0.077572 | 0.0 | 4.36 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.05 Other | | 0.1382 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 541858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541858 -3567.8564 -3567.8564 -7658.1078 1518.0299 -1845.8975 -22646.456 -3567.8564 0 541900 -3567.9805 -3567.9805 -1272.9093 -1844.0384 -502.98974 -1471.6997 -3567.9805 0 542000 -3567.9876 -3567.9876 -405.9562 -515.55027 -362.0885 -340.22982 -3567.9876 0 542100 -3567.9879 -3567.9879 9.2978722 7.0018103 -5.7248185 26.616625 -3567.9879 0 542200 -3567.9879 -3567.9879 7.8756437 13.433133 1.1960447 8.9977534 -3567.9879 0 542300 -3567.9879 -3567.9879 4.061685 4.613067 14.413799 -6.8418114 -3567.9879 0 542400 -3567.9879 -3567.9879 -2.2274577 -5.1253481 -0.72705571 -0.82996922 -3567.9879 0 542500 -3567.9879 -3567.9879 -0.04527624 -0.048490786 -0.060939484 -0.02639845 -3567.9879 0 542600 -3567.9879 -3567.9879 0.00095208124 0.0022569916 0.0021434873 -0.0015442351 -3567.9879 0 542695 -3567.9879 -3567.9879 7.345715e-05 -5.6324072e-05 7.8076122e-05 0.0001986194 -3567.9879 0 Loop time of 1.75563 on 1 procs for 837 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 = -3567.85642962 -3567.98789 -3567.98789 Force two-norm initial, final = 25.1233 2.35256e-07 Force max component initial, final = 23.955 2.10112e-07 Final line search alpha, max atom move = 1 2.10112e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 66.05 Neigh | 0.38538 | 0.38538 | 0.38538 | 0.0 | 21.95 Comm | 0.064777 | 0.064777 | 0.064777 | 0.0 | 3.69 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.1447 | | | 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: 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 = 288 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542695 -3569.1204 -3569.1204 -5297.7859 852.95072 -1220.1228 -15526.185 -3569.1204 0 542700 -3569.1613 -3569.1613 -4702.9168 -2182.2264 -5218.4293 -6708.0948 -3569.1613 0 542800 -3569.1809 -3569.1809 -232.76873 -103.59822 -392.27217 -202.43579 -3569.1809 0 542900 -3569.1813 -3569.1813 4.1133983 82.464706 -45.613313 -24.511198 -3569.1813 0 543000 -3569.1814 -3569.1814 20.039675 37.032071 -11.539572 34.626527 -3569.1814 0 543100 -3569.1814 -3569.1814 3.9665209 3.1453582 2.8980105 5.8561941 -3569.1814 0 543200 -3569.1814 -3569.1814 -0.66909261 -0.067473771 -1.7190513 -0.22075279 -3569.1814 0 543300 -3569.1814 -3569.1814 -0.72275411 -1.6718753 -0.75811683 0.26172984 -3569.1814 0 543338 -3569.1814 -3569.1814 -0.095235909 -0.6707015 0.11444558 0.27054819 -3569.1814 0 Loop time of 1.2924 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.12037892 -3569.18135896 -3569.18135896 Force two-norm initial, final = 17.2191 0.000923221 Force max component initial, final = 16.4176 0.000708971 Final line search alpha, max atom move = 1 0.000708971 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81887 | 0.81887 | 0.81887 | 0.0 | 63.36 Neigh | 0.31407 | 0.31407 | 0.31407 | 0.0 | 24.30 Comm | 0.05468 | 0.05468 | 0.05468 | 0.0 | 4.23 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1039 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 284 Dangerous builds = 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 : 543338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543338 -3569.5333 -3569.5333 -1648.8157 67.290915 -226.31428 -4787.4238 -3569.5333 0 543400 -3569.5387 -3569.5387 -83.82487 -47.541766 -38.822859 -165.10998 -3569.5387 0 543500 -3569.5389 -3569.5389 -4.1609552 -13.936917 -3.6350981 5.0891497 -3569.5389 0 543600 -3569.5389 -3569.5389 -1.8018031 -17.571066 10.193997 1.9716597 -3569.5389 0 543700 -3569.5389 -3569.5389 0.65832821 1.1389096 -0.56522335 1.4012984 -3569.5389 0 543800 -3569.5389 -3569.5389 -0.60281618 -0.80775707 -0.81412932 -0.18656216 -3569.5389 0 543900 -3569.5389 -3569.5389 0.0030379706 -0.0012042963 -0.0010729635 0.011391172 -3569.5389 0 544000 -3569.5389 -3569.5389 -4.019714e-05 -4.9648605e-05 -3.1640371e-05 -3.9302444e-05 -3569.5389 0 544100 -3569.5389 -3569.5389 2.3065156e-06 3.898866e-06 -4.1578543e-08 3.0622593e-06 -3569.5389 0 544195 -3569.5389 -3569.5389 -5.3607662e-08 -5.0892109e-08 1.3785024e-07 -2.4778112e-07 -3569.5389 0 Loop time of 1.70095 on 1 procs for 857 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 = -3569.53325815 -3569.53887805 -3569.53887805 Force two-norm initial, final = 5.29616 4.57973e-10 Force max component initial, final = 5.06111 2.61951e-10 Final line search alpha, max atom move = 1 2.61951e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2574 | 1.2574 | 1.2574 | 0.0 | 73.92 Neigh | 0.21892 | 0.21892 | 0.21892 | 0.0 | 12.87 Comm | 0.075995 | 0.075995 | 0.075995 | 0.0 | 4.47 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.05 Other | | 0.1475 | | | 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: 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 = 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 : 544195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544195 -3568.9578 -3568.9578 2726.1593 -691.58737 990.54722 7879.518 -3568.9578 0 544200 -3568.9663 -3568.9663 -6909.6423 -8031.5405 -5116.2006 -7581.1857 -3568.9663 0 544300 -3568.9721 -3568.9721 155.47253 37.412175 273.52257 155.48285 -3568.9721 0 544400 -3568.9722 -3568.9722 -40.040353 -93.161325 -23.086486 -3.8732471 -3568.9722 0 544500 -3568.9722 -3568.9722 -1.4688999 -0.46723586 -4.610812 0.67134825 -3568.9722 0 544600 -3568.9722 -3568.9722 2.4491466 1.7399577 3.2789697 2.3285122 -3568.9722 0 544700 -3568.9722 -3568.9722 -0.00080471877 1.5524076 -0.59698996 -0.95783183 -3568.9722 0 544800 -3568.9722 -3568.9722 0.29035711 0.78574214 0.3991159 -0.3137867 -3568.9722 0 544900 -3568.9722 -3568.9722 -0.33568594 -0.39516658 -0.25501706 -0.35687418 -3568.9722 0 545000 -3568.9722 -3568.9722 -0.17272401 -0.065610382 -0.32725514 -0.1253065 -3568.9722 0 545065 -3568.9722 -3568.9722 -0.042675389 -0.17723307 0.020625445 0.028581459 -3568.9722 0 Loop time of 1.5248 on 1 procs for 870 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 = -3568.95776764 -3568.97215817 -3568.97215817 Force two-norm initial, final = 8.79542 0.000294449 Force max component initial, final = 8.3294 0.000187384 Final line search alpha, max atom move = 1 0.000187384 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 72.61 Neigh | 0.22417 | 0.22417 | 0.22417 | 0.0 | 14.70 Comm | 0.058219 | 0.058219 | 0.058219 | 0.0 | 3.82 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1341 | | | 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: 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 = 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 : 545065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545065 -3567.5528 -3567.5528 6457.2934 -1804.1351 2016.7429 19159.272 -3567.5528 0 545100 -3567.6306 -3567.6306 137.88965 28.042332 365.76867 19.857957 -3567.6306 0 545200 -3567.6346 -3567.6346 -420.3396 -622.66866 -807.76556 169.41544 -3567.6346 0 545300 -3567.6347 -3567.6347 7.3033058 27.691649 -18.91388 13.132148 -3567.6347 0 545400 -3567.6347 -3567.6347 2.4746285 -6.3962186 2.2064037 11.613701 -3567.6347 0 545500 -3567.6347 -3567.6347 -0.97765568 -2.9593919 5.0565729 -5.0301481 -3567.6347 0 545600 -3567.6347 -3567.6347 0.31068166 0.56845269 0.084425245 0.27916706 -3567.6347 0 545629 -3567.6347 -3567.6347 -0.33010228 -0.77357023 -0.4608361 0.24409947 -3567.6347 0 Loop time of 1.02836 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.55281634 -3567.63472222 -3567.63472222 Force two-norm initial, final = 21.3677 0.00108163 Force max component initial, final = 20.2554 0.000818142 Final line search alpha, max atom move = 1 0.000818142 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69162 | 0.69162 | 0.69162 | 0.0 | 67.25 Neigh | 0.20723 | 0.20723 | 0.20723 | 0.0 | 20.15 Comm | 0.042807 | 0.042807 | 0.042807 | 0.0 | 4.16 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.08593 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 199 Dangerous builds = 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 : 545629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545629 -3565.6727 -3565.6727 9234.9445 -2270.4508 2654.4979 27320.786 -3565.6727 0 545700 -3565.8242 -3565.8242 -204.61922 -444.24498 146.9991 -316.61179 -3565.8242 0 545800 -3565.8281 -3565.8281 -10.860583 -12.614885 -72.389176 52.422311 -3565.8281 0 545900 -3565.8281 -3565.8281 5.6812682 20.113779 -11.050308 7.980334 -3565.8281 0 546000 -3565.8281 -3565.8281 -1.6314855 -7.9320608 0.26557274 2.7720315 -3565.8281 0 546100 -3565.8281 -3565.8281 2.2207196 -5.2853423 8.9935588 2.9539422 -3565.8281 0 546200 -3565.8281 -3565.8281 0.0029887931 0.24144115 -0.27449385 0.042019074 -3565.8281 0 546300 -3565.8281 -3565.8281 -0.0044001571 0.079021856 -0.0077532913 -0.084469036 -3565.8281 0 546400 -3565.8281 -3565.8281 -0.0050985887 -0.0025695069 -0.0099975396 -0.0027287194 -3565.8281 0 546500 -3565.8281 -3565.8281 -6.2778124e-05 -0.00010938275 0.00050280421 -0.00058175583 -3565.8281 0 546600 -3565.8281 -3565.8281 -6.97166e-08 1.6484028e-07 -3.6013345e-07 -1.3856639e-08 -3565.8281 0 546660 -3565.8281 -3565.8281 7.5263807e-08 2.0720922e-07 9.7479568e-09 8.8342435e-09 -3565.8281 0 Loop time of 1.88428 on 1 procs for 1031 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 = -3565.67269851 -3565.82813499 -3565.82813499 Force two-norm initial, final = 30.3726 2.66067e-10 Force max component initial, final = 28.8912 2.19232e-10 Final line search alpha, max atom move = 1 2.19232e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 71.16 Neigh | 0.27864 | 0.27864 | 0.27864 | 0.0 | 14.79 Comm | 0.074162 | 0.074162 | 0.074162 | 0.0 | 3.94 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.06 Other | | 0.1892 | | | 10.04 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 245 Dangerous builds = 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 : 546660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546660 -3563.6536 -3563.6536 10355.009 -2584.9381 2961.2014 30688.765 -3563.6536 0 546700 -3563.8334 -3563.8334 403.63362 -410.04523 1008.7231 612.22295 -3563.8334 0 546800 -3563.8446 -3563.8446 -14.101673 -158.99758 170.31952 -53.626955 -3563.8446 0 546900 -3563.8452 -3563.8452 -8.6735616 35.732298 -41.203632 -20.54935 -3563.8452 0 547000 -3563.8452 -3563.8452 11.898579 0.90355029 34.222019 0.57016836 -3563.8452 0 547100 -3563.8452 -3563.8452 2.393554 1.5788104 0.53480826 5.0670434 -3563.8452 0 547200 -3563.8452 -3563.8452 0.031604328 -0.87847757 0.42938532 0.54390524 -3563.8452 0 547300 -3563.8452 -3563.8452 -0.47694439 -0.2662141 -0.73287306 -0.43174601 -3563.8452 0 547400 -3563.8452 -3563.8452 0.0026954367 -0.016621978 0.043651175 -0.018942887 -3563.8452 0 547500 -3563.8452 -3563.8452 0.00015712849 1.5929002e-05 0.00021567954 0.00023977694 -3563.8452 0 547531 -3563.8452 -3563.8452 -0.00014659878 -9.95572e-05 -0.00018870502 -0.00015153413 -3563.8452 0 Loop time of 1.84976 on 1 procs for 871 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 = -3563.65359533 -3563.8452104 -3563.8452104 Force two-norm initial, final = 34.114 3.21249e-07 Force max component initial, final = 32.4647 1.99694e-07 Final line search alpha, max atom move = 1 1.99694e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 67.76 Neigh | 0.37048 | 0.37048 | 0.37048 | 0.0 | 20.03 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 3.54 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1594 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 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 : 547531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547531 -3562.7155 -3562.7155 5359.2937 1213.9862 -1224.017 16087.912 -3562.7155 0 547600 -3562.7696 -3562.7696 -576.86474 -551.07179 226.53445 -1406.0569 -3562.7696 0 547700 -3562.7705 -3562.7705 0.34591883 38.496243 20.29498 -57.753466 -3562.7705 0 547800 -3562.7706 -3562.7706 17.073144 31.823635 38.095253 -18.699455 -3562.7706 0 547900 -3562.7706 -3562.7706 0.83327716 1.7069015 1.3739616 -0.58103164 -3562.7706 0 548000 -3562.7706 -3562.7706 0.44125847 -0.46561819 0.66514561 1.124248 -3562.7706 0 548100 -3562.7706 -3562.7706 0.098296769 -0.51882096 0.23465773 0.57905354 -3562.7706 0 548200 -3562.7706 -3562.7706 -0.45179671 -0.28799534 -0.72240511 -0.34498968 -3562.7706 0 548300 -3562.7706 -3562.7706 -0.0027965582 -0.013142778 0.028510411 -0.023757308 -3562.7706 0 548400 -3562.7706 -3562.7706 -2.274132e-05 -0.00024258668 -0.00053159855 0.00070596127 -3562.7706 0 548500 -3562.7706 -3562.7706 2.5451656e-08 1.8941061e-07 -4.393227e-08 -6.9123366e-08 -3562.7706 0 548600 -3562.7706 -3562.7706 -2.1804664e-07 1.9602207e-09 -4.0787229e-07 -2.4822786e-07 -3562.7706 0 548626 -3562.7706 -3562.7706 5.9750202e-08 -1.0663014e-08 -1.4351936e-08 2.0426556e-07 -3562.7706 0 Loop time of 1.84501 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.7155299 -3562.77055788 -3562.77055788 Force two-norm initial, final = 17.8422 2.33047e-10 Force max component initial, final = 17.026 2.16171e-10 Final line search alpha, max atom move = 1 2.16171e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 75.52 Neigh | 0.20459 | 0.20459 | 0.20459 | 0.0 | 11.09 Comm | 0.070711 | 0.070711 | 0.070711 | 0.0 | 3.83 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.06 Other | | 0.175 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 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 : 548626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548626 -3560.5826 -3560.5826 10455.609 -2696.1176 2350.6377 31712.307 -3560.5826 0 548700 -3560.7784 -3560.7784 -322.61425 -199.62128 -237.01641 -531.20507 -3560.7784 0 548800 -3560.7824 -3560.7824 25.073272 8.1446723 41.703869 25.371274 -3560.7824 0 548900 -3560.7825 -3560.7825 43.07727 94.658211 19.627097 14.946502 -3560.7825 0 549000 -3560.7825 -3560.7825 -0.98269008 -2.2667681 2.8773169 -3.5586191 -3560.7825 0 549100 -3560.7825 -3560.7825 1.7386096 0.70473064 1.4805221 3.0305761 -3560.7825 0 549200 -3560.7825 -3560.7825 -0.92870098 -6.8946088 -4.5531412 8.661647 -3560.7825 0 549300 -3560.7825 -3560.7825 0.0012355394 -0.002736561 0.0031906725 0.0032525066 -3560.7825 0 549400 -3560.7825 -3560.7825 0.00017894818 0.00022603352 0.00021186268 9.8948355e-05 -3560.7825 0 549500 -3560.7825 -3560.7825 -8.7371048e-08 -7.2905871e-08 -1.6172954e-07 -2.7477731e-08 -3560.7825 0 549512 -3560.7825 -3560.7825 -3.5952735e-09 -1.1420538e-08 3.6817759e-08 -3.6183042e-08 -3560.7825 0 Loop time of 1.61282 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.58255764 -3560.78251636 -3560.78251636 Force two-norm initial, final = 35.1755 1.26933e-10 Force max component initial, final = 33.5693 3.89887e-11 Final line search alpha, max atom move = 1 3.89887e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 68.61 Neigh | 0.30433 | 0.30433 | 0.30433 | 0.0 | 18.87 Comm | 0.063822 | 0.063822 | 0.063822 | 0.0 | 3.96 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1369 | | | 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: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 285 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 : 549512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549512 -3558.8364 -3558.8364 9445.4605 -2595.0181 2055.5631 28875.837 -3558.8364 0 549600 -3558.9981 -3558.9981 -452.3227 -414.71768 -831.70884 -110.54159 -3558.9981 0 549700 -3559.001 -3559.001 -32.908711 -27.46453 -86.489238 15.227635 -3559.001 0 549800 -3559.0011 -3559.0011 9.5274303 6.237744 16.662136 5.6824105 -3559.0011 0 549900 -3559.0011 -3559.0011 6.4993035 17.951095 17.175934 -15.629119 -3559.0011 0 550000 -3559.0011 -3559.0011 -4.9256771 -7.2888526 -5.7331315 -1.7550472 -3559.0011 0 550100 -3559.0011 -3559.0011 0.069065883 0.13188195 -0.083471121 0.15878682 -3559.0011 0 550200 -3559.0011 -3559.0011 0.11932767 0.26797212 -0.075183299 0.16519419 -3559.0011 0 550300 -3559.0011 -3559.0011 0.047831399 0.060833846 0.015164581 0.06749577 -3559.0011 0 550400 -3559.0011 -3559.0011 0.0008176249 0.00096601198 0.00077446464 0.00071239808 -3559.0011 0 550500 -3559.0011 -3559.0011 0.0011093589 0.0012279733 0.0013593435 0.00074075974 -3559.0011 0 550600 -3559.0011 -3559.0011 1.473268e-07 4.561433e-06 -4.95435e-06 8.3489739e-07 -3559.0011 0 550662 -3559.0011 -3559.0011 -1.5590321e-07 1.3227586e-07 -1.8251918e-07 -4.1746632e-07 -3559.0011 0 Loop time of 2.02714 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.83640203 -3559.00107599 -3559.00107599 Force two-norm initial, final = 32.0187 5.69159e-10 Force max component initial, final = 30.5803 4.42096e-10 Final line search alpha, max atom move = 1 4.42096e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 71.75 Neigh | 0.31289 | 0.31289 | 0.31289 | 0.0 | 15.44 Comm | 0.078408 | 0.078408 | 0.078408 | 0.0 | 3.87 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.06 Other | | 0.18 | | | 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: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 291 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550662 -3557.3523 -3557.3523 8152.0782 -2319.087 1780.7262 24994.595 -3557.3523 0 550700 -3557.4696 -3557.4696 476.29952 -760.49134 1539.3784 650.01154 -3557.4696 0 550800 -3557.4758 -3557.4758 31.156504 63.83558 77.999412 -48.365481 -3557.4758 0 550900 -3557.4758 -3557.4758 16.501341 -20.683072 35.274865 34.912231 -3557.4758 0 551000 -3557.4758 -3557.4758 2.7615417 14.175211 -6.7241507 0.83356489 -3557.4758 0 551100 -3557.4758 -3557.4758 -0.24942839 0.73974602 -0.47912834 -1.0089028 -3557.4758 0 551200 -3557.4758 -3557.4758 0.50527253 0.40871792 0.83476693 0.27233275 -3557.4758 0 551300 -3557.4758 -3557.4758 0.17001754 0.17734011 0.45815779 -0.12544527 -3557.4758 0 551400 -3557.4758 -3557.4758 0.053406565 0.076080941 0.28606662 -0.20192786 -3557.4758 0 551500 -3557.4758 -3557.4758 -0.011503256 -0.021040989 0.002322916 -0.015791696 -3557.4758 0 551572 -3557.4758 -3557.4758 -0.00028998514 0.00032903076 -0.000986586 -0.00021240017 -3557.4758 0 Loop time of 1.64651 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.35231346 -3557.47583997 -3557.47583997 Force two-norm initial, final = 27.7084 1.21423e-06 Force max component initial, final = 26.4809 1.0456e-06 Final line search alpha, max atom move = 1 1.0456e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1623 | 1.1623 | 1.1623 | 0.0 | 70.59 Neigh | 0.27418 | 0.27418 | 0.27418 | 0.0 | 16.65 Comm | 0.064115 | 0.064115 | 0.064115 | 0.0 | 3.89 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1448 | | | 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: 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 = 245 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551572 -3556.1429 -3556.1429 6725.4573 -2095.9727 1468.0872 20804.258 -3556.1429 0 551600 -3556.2193 -3556.2193 -108.07798 -536.42512 -17.42918 229.62037 -3556.2193 0 551700 -3556.2275 -3556.2275 -111.78306 120.52925 -229.18747 -226.69095 -3556.2275 0 551800 -3556.2276 -3556.2276 6.6693041 14.511322 -19.176832 24.673422 -3556.2276 0 551900 -3556.2276 -3556.2276 -7.9993935 -13.678586 -2.2361359 -8.0834584 -3556.2276 0 552000 -3556.2276 -3556.2276 0.006743815 -0.13791538 0.095447315 0.062699505 -3556.2276 0 552100 -3556.2276 -3556.2276 -0.17950522 -0.26777348 -0.14060186 -0.13014032 -3556.2276 0 552200 -3556.2276 -3556.2276 -0.049988917 -0.038435768 -0.013105083 -0.0984259 -3556.2276 0 552300 -3556.2276 -3556.2276 -0.00083928056 -0.041775456 0.032098265 0.0071593499 -3556.2276 0 552400 -3556.2276 -3556.2276 -4.0572745e-06 -1.8110502e-06 -1.9549624e-06 -8.4058109e-06 -3556.2276 0 552477 -3556.2276 -3556.2276 -5.8350916e-08 -9.3434018e-08 -4.2192387e-08 -3.9426344e-08 -3556.2276 0 Loop time of 1.6133 on 1 procs for 905 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.1428654 -3556.22758106 -3556.22758106 Force two-norm initial, final = 23.0519 1.53583e-10 Force max component initial, final = 22.0495 9.90614e-11 Final line search alpha, max atom move = 1 9.90614e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 70.44 Neigh | 0.27307 | 0.27307 | 0.27307 | 0.0 | 16.93 Comm | 0.062711 | 0.062711 | 0.062711 | 0.0 | 3.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1399 | | | 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: 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 = 258 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 : 552477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552477 -3555.2098 -3555.2098 5100.1101 -1677.4672 1070.9851 15906.812 -3555.2098 0 552500 -3555.2556 -3555.2556 -403.5861 -624.79812 -90.553773 -495.40641 -3555.2556 0 552600 -3555.2606 -3555.2606 171.55008 -2.1542486 465.18464 51.619856 -3555.2606 0 552700 -3555.2608 -3555.2608 -3.5795528 2.5185515 -10.586518 -2.6706916 -3555.2608 0 552800 -3555.2608 -3555.2608 0.87065545 1.1220624 1.1614084 0.32849558 -3555.2608 0 552900 -3555.2608 -3555.2608 -2.9644771 -3.0605988 -4.5119057 -1.3209267 -3555.2608 0 553000 -3555.2608 -3555.2608 -0.012860715 -0.040220017 0.26035461 -0.25871673 -3555.2608 0 553100 -3555.2608 -3555.2608 -0.22773763 -0.013899711 -0.48222358 -0.1870896 -3555.2608 0 553200 -3555.2608 -3555.2608 -0.12982777 -0.19371899 -0.084779939 -0.11098437 -3555.2608 0 553300 -3555.2608 -3555.2608 -0.0016969478 -0.00050228544 -0.0026922613 -0.0018962968 -3555.2608 0 553400 -3555.2608 -3555.2608 -2.5306657e-06 -4.270189e-06 -1.1261239e-06 -2.1956843e-06 -3555.2608 0 553500 -3555.2608 -3555.2608 4.0784133e-07 2.6598604e-07 3.9325356e-07 5.6428439e-07 -3555.2608 0 553501 -3555.2608 -3555.2608 -3.4108884e-07 -1.3723226e-06 -7.203069e-07 1.069363e-06 -3555.2608 0 Loop time of 1.84848 on 1 procs for 1024 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 = -3555.20979071 -3555.26084577 -3555.26084577 Force two-norm initial, final = 17.6409 2.02307e-09 Force max component initial, final = 16.8642 1.45531e-09 Final line search alpha, max atom move = 1 1.45531e-09 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 73.54 Neigh | 0.25336 | 0.25336 | 0.25336 | 0.0 | 13.71 Comm | 0.076269 | 0.076269 | 0.076269 | 0.0 | 4.13 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.1581 | | | 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: 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 = 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 : 553501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553501 -3554.5469 -3554.5469 3522.7455 -1421.6017 748.84947 11240.989 -3554.5469 0 553600 -3554.5726 -3554.5726 -10.533389 -108.73544 -43.91167 121.04694 -3554.5726 0 553700 -3554.5728 -3554.5728 32.624155 -26.304476 38.445817 85.731123 -3554.5728 0 553800 -3554.5728 -3554.5728 -1.3193315 -0.33380611 -2.2456945 -1.3784938 -3554.5728 0 553880 -3554.5728 -3554.5728 0.87062134 0.53465604 0.66685522 1.4103528 -3554.5728 0 Loop time of 0.886281 on 1 procs for 379 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 = -3554.54690742 -3554.57282687 -3554.57282687 Force two-norm initial, final = 12.4934 0.00197358 Force max component initial, final = 11.9204 0.00149559 Final line search alpha, max atom move = 1 0.00149559 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53084 | 0.53084 | 0.53084 | 0.0 | 59.90 Neigh | 0.21223 | 0.21223 | 0.21223 | 0.0 | 23.95 Comm | 0.051337 | 0.051337 | 0.051337 | 0.0 | 5.79 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.04 Other | | 0.09142 | | | 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: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 168 Dangerous builds = 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 : 553880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553880 -3554.1512 -3554.1512 2281.1624 -560.61675 516.72642 6887.3775 -3554.1512 0 553900 -3554.1598 -3554.1598 431.99777 403.44617 320.07273 572.47443 -3554.1598 0 554000 -3554.1608 -3554.1608 11.770575 -36.833144 -35.598189 107.74306 -3554.1608 0 554100 -3554.1608 -3554.1608 -1.2245172 -2.227147 -1.5492015 0.10279674 -3554.1608 0 554200 -3554.1608 -3554.1608 0.56177324 0.64981576 0.40497852 0.63052545 -3554.1608 0 554300 -3554.1608 -3554.1608 0.34380873 -0.10473882 0.57648511 0.5596799 -3554.1608 0 554400 -3554.1608 -3554.1608 -0.095055644 -0.28639672 -0.0016744057 0.0029041959 -3554.1608 0 554500 -3554.1608 -3554.1608 -0.036102959 -0.055966665 0.0060564412 -0.058398652 -3554.1608 0 554502 -3554.1608 -3554.1608 -0.035058173 0.028565849 -0.16175893 0.02801856 -3554.1608 0 Loop time of 1.30829 on 1 procs for 622 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 = -3554.15122569 -3554.16082074 -3554.16082074 Force two-norm initial, final = 7.61359 0.000188987 Force max component initial, final = 7.30494 0.000171584 Final line search alpha, max atom move = 1 0.000171584 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94049 | 0.94049 | 0.94049 | 0.0 | 71.89 Neigh | 0.21216 | 0.21216 | 0.21216 | 0.0 | 16.22 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 3.36 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.1108 | | | 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: 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 = 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 : 554502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554502 -3554.0191 -3554.0191 752.82477 -183.06974 158.27575 2283.2683 -3554.0191 0 554600 -3554.0202 -3554.0202 89.045792 3.1400169 37.514265 226.48309 -3554.0202 0 554700 -3554.0202 -3554.0202 -2.3294364 2.9261004 -3.0597588 -6.8546508 -3554.0202 0 554800 -3554.0202 -3554.0202 -0.13942708 -1.5733069 1.4365943 -0.28156862 -3554.0202 0 554876 -3554.0202 -3554.0202 -0.079641951 -0.264074 0.06062891 -0.035480762 -3554.0202 0 Loop time of 0.79924 on 1 procs for 374 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 = -3554.01913578 -3554.02023936 -3554.02023936 Force two-norm initial, final = 2.52641 0.000403133 Force max component initial, final = 2.42197 0.000280127 Final line search alpha, max atom move = 1 0.000280127 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56167 | 0.56167 | 0.56167 | 0.0 | 70.28 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 18.12 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 3.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.05 Other | | 0.06465 | | | 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: 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 = 97 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 : 554876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554876 -3554.1506 -3554.1506 -656.54748 245.42566 -106.68462 -2108.3835 -3554.1506 0 554900 -3554.1514 -3554.1514 -109.01257 465.04847 -482.85482 -309.23137 -3554.1514 0 555000 -3554.1515 -3554.1515 -2.3626285 -1.6227747 -0.037114141 -5.4279968 -3554.1515 0 555100 -3554.1515 -3554.1515 2.743311 8.3979692 -6.9904387 6.8224025 -3554.1515 0 555200 -3554.1515 -3554.1515 0.45198449 3.1453882 -3.6167843 1.8273496 -3554.1515 0 555300 -3554.1515 -3554.1515 0.15281348 0.31682926 0.1301537 0.011457486 -3554.1515 0 555366 -3554.1515 -3554.1515 0.045434352 -0.023459774 -0.060894314 0.22065714 -3554.1515 0 Loop time of 1.03029 on 1 procs for 490 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 = -3554.15060423 -3554.15151785 -3554.15151785 Force two-norm initial, final = 2.33315 0.000369724 Force max component initial, final = 2.23655 0.00023407 Final line search alpha, max atom move = 1 0.00023407 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74563 | 0.74563 | 0.74563 | 0.0 | 72.37 Neigh | 0.1364 | 0.1364 | 0.1364 | 0.0 | 13.24 Comm | 0.045776 | 0.045776 | 0.045776 | 0.0 | 4.44 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.05 Other | | 0.1019 | | | 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555366 -3554.5458 -3554.5458 -2002.0859 685.5339 -418.70569 -6273.0858 -3554.5458 0 555400 -3554.5538 -3554.5538 -27.229419 263.89996 928.32521 -1273.9134 -3554.5538 0 555500 -3554.5544 -3554.5544 -8.4043915 -7.1133589 -43.763577 25.663761 -3554.5544 0 555600 -3554.5544 -3554.5544 11.033891 -7.2187863 17.498024 22.822434 -3554.5544 0 555700 -3554.5544 -3554.5544 4.9966021 -4.842718 2.6949784 17.137546 -3554.5544 0 555800 -3554.5544 -3554.5544 -1.5421929 2.4321688 -0.47677194 -6.5819754 -3554.5544 0 555900 -3554.5544 -3554.5544 -0.25465736 0.13204126 -0.52348948 -0.37252385 -3554.5544 0 556000 -3554.5544 -3554.5544 0.37249563 -0.47001166 0.78834941 0.79914915 -3554.5544 0 556100 -3554.5544 -3554.5544 0.56284891 0.56124426 -0.62370021 1.7510027 -3554.5544 0 556200 -3554.5544 -3554.5544 0.23232483 0.15789725 0.19404458 0.34503267 -3554.5544 0 556300 -3554.5544 -3554.5544 0.15128412 0.27401231 0.063114629 0.11672542 -3554.5544 0 556400 -3554.5544 -3554.5544 0.22522812 0.39455327 -0.049604993 0.33073608 -3554.5544 0 556500 -3554.5544 -3554.5544 -0.0048172836 0.034772308 0.020907152 -0.07013131 -3554.5544 0 556600 -3554.5544 -3554.5544 -0.0012987655 -0.0012204711 -0.0015982317 -0.0010775938 -3554.5544 0 556700 -3554.5544 -3554.5544 -6.5678987e-06 -8.7183126e-06 -7.01973e-06 -3.9656534e-06 -3554.5544 0 556800 -3554.5544 -3554.5544 1.5610348e-07 2.4643899e-07 3.5088576e-08 1.8678288e-07 -3554.5544 0 556806 -3554.5544 -3554.5544 4.012343e-08 8.4563847e-08 3.2607157e-08 3.199287e-09 -3554.5544 0 Loop time of 2.43065 on 1 procs for 1440 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 = -3554.54580389 -3554.55440237 -3554.55440237 Force two-norm initial, final = 6.95572 1.25466e-10 Force max component initial, final = 6.65418 8.9691e-11 Final line search alpha, max atom move = 1 8.9691e-11 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8835 | 1.8835 | 1.8835 | 0.0 | 77.49 Neigh | 0.22552 | 0.22552 | 0.22552 | 0.0 | 9.28 Comm | 0.095499 | 0.095499 | 0.095499 | 0.0 | 3.93 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.02 Modify | 0.0014946 | 0.0014946 | 0.0014946 | 0.0 | 0.06 Other | | 0.2243 | | | 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: 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 = 184 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556806 -3555.207 -3555.207 -3287.7004 1189.3186 -693.65365 -10358.766 -3555.207 0 556900 -3555.2306 -3555.2306 -112.33028 -180.29695 -185.00291 28.309032 -3555.2306 0 557000 -3555.2309 -3555.2309 0.72567855 31.214869 -14.623023 -14.41481 -3555.2309 0 557100 -3555.2309 -3555.2309 -69.954705 -19.777047 -96.006201 -94.080867 -3555.2309 0 557200 -3555.2309 -3555.2309 1.0321271 1.0017094 1.3354656 0.75920642 -3555.2309 0 557300 -3555.2309 -3555.2309 0.79702938 1.0341567 0.69820187 0.65872962 -3555.2309 0 557400 -3555.2309 -3555.2309 0.78489728 0.69404737 0.48682513 1.1738194 -3555.2309 0 557500 -3555.2309 -3555.2309 0.51135306 0.082325758 0.94976491 0.50196852 -3555.2309 0 557600 -3555.2309 -3555.2309 0.54312076 1.1376801 0.52174659 -0.03006447 -3555.2309 0 557700 -3555.2309 -3555.2309 0.0053836887 -0.15513411 0.0418362 0.12944898 -3555.2309 0 557800 -3555.2309 -3555.2309 -0.15201065 0.079059931 -0.21041176 -0.32468011 -3555.2309 0 557900 -3555.2309 -3555.2309 -0.0096421078 -0.093941989 0.010011635 0.05500403 -3555.2309 0 558000 -3555.2309 -3555.2309 -0.00046889209 0.0009098492 -0.0028927259 0.00057620047 -3555.2309 0 558100 -3555.2309 -3555.2309 -1.605426e-05 -1.5746234e-05 5.8799619e-06 -3.829651e-05 -3555.2309 0 558188 -3555.2309 -3555.2309 7.0914587e-08 1.5238487e-07 1.7144405e-08 4.3214483e-08 -3555.2309 0 Loop time of 2.23581 on 1 procs for 1382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.20699899 -3555.23093508 -3555.23093508 Force two-norm initial, final = 11.4942 2.71048e-10 Force max component initial, final = 10.9869 1.61595e-10 Final line search alpha, max atom move = 1 1.61595e-10 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.764 | 1.764 | 1.764 | 0.0 | 78.90 Neigh | 0.17557 | 0.17557 | 0.17557 | 0.0 | 7.85 Comm | 0.081784 | 0.081784 | 0.081784 | 0.0 | 3.66 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.06 Other | | 0.2128 | | | 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: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 164 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 : 558188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558188 -3556.1388 -3556.1388 -4677.1007 1439.8786 -1038.1718 -14433.009 -3556.1388 0 558200 -3556.1762 -3556.1762 -1467.2153 6.1517155 -2482.7369 -1925.0608 -3556.1762 0 558300 -3556.1856 -3556.1856 -7.0085044 -39.140608 -16.819364 34.934459 -3556.1856 0 558400 -3556.1857 -3556.1857 -14.630304 -32.447353 19.806922 -31.25048 -3556.1857 0 558500 -3556.1857 -3556.1857 22.456112 14.301615 13.810185 39.256534 -3556.1857 0 558600 -3556.1857 -3556.1857 -1.487541 -1.5634292 -1.8835594 -1.0156344 -3556.1857 0 558700 -3556.1857 -3556.1857 -0.056064954 -0.029333429 -0.015834389 -0.12302704 -3556.1857 0 558800 -3556.1857 -3556.1857 -0.72068842 -0.24407014 -1.1525153 -0.76547981 -3556.1857 0 558900 -3556.1857 -3556.1857 -0.0070485131 -0.084771818 -0.010906106 0.074532385 -3556.1857 0 559000 -3556.1857 -3556.1857 -0.00096720884 -0.0024631789 0.044036362 -0.044474809 -3556.1857 0 559061 -3556.1857 -3556.1857 7.834435e-06 0.00026691831 -9.707856e-05 -0.00014633644 -3556.1857 0 Loop time of 1.63368 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.13878197 -3556.18573143 -3556.18573143 Force two-norm initial, final = 15.9906 6.34758e-07 Force max component initial, final = 15.3056 2.82979e-07 Final line search alpha, max atom move = 1 2.82979e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 69.24 Neigh | 0.29934 | 0.29934 | 0.29934 | 0.0 | 18.32 Comm | 0.063508 | 0.063508 | 0.063508 | 0.0 | 3.89 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1386 | | | 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: 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 = 284 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 : 559061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559061 -3557.3463 -3557.3463 -5834.3714 1805.1775 -1234.7532 -18073.539 -3557.3463 0 559100 -3557.4172 -3557.4172 -182.10124 -280.45536 -16.06706 -249.78131 -3557.4172 0 559200 -3557.4224 -3557.4224 -156.90892 -124.12882 -220.92468 -125.67325 -3557.4224 0 559300 -3557.4225 -3557.4225 -25.779592 45.661955 -67.049492 -55.951237 -3557.4225 0 559400 -3557.4225 -3557.4225 0.33801011 4.3029501 -0.67067175 -2.618248 -3557.4225 0 559500 -3557.4225 -3557.4225 -6.5127014 -8.0371898 -8.3120725 -3.188842 -3557.4225 0 559600 -3557.4225 -3557.4225 0.19630536 0.45554829 0.82372812 -0.69036034 -3557.4225 0 559700 -3557.4225 -3557.4225 0.18881527 0.073046277 0.2046649 0.28873464 -3557.4225 0 559800 -3557.4225 -3557.4225 0.013184964 -0.0014809413 0.10018029 -0.059144453 -3557.4225 0 559900 -3557.4225 -3557.4225 0.003970038 -0.036280747 -0.014034142 0.062225003 -3557.4225 0 560000 -3557.4225 -3557.4225 -4.841036e-05 -0.01059 -0.0024157395 0.012860508 -3557.4225 0 560100 -3557.4225 -3557.4225 -6.4681557e-05 -0.0044282943 9.395173e-05 0.0041402979 -3557.4225 0 560200 -3557.4225 -3557.4225 1.1023677e-06 4.6695334e-06 -6.6694134e-07 -6.9548903e-07 -3557.4225 0 560300 -3557.4225 -3557.4225 2.4219823e-07 2.6255937e-07 4.415133e-07 2.2522033e-08 -3557.4225 0 560337 -3557.4225 -3557.4225 -2.2412473e-07 -1.3427179e-07 2.3954804e-07 -7.7765044e-07 -3557.4225 0 Loop time of 2.2024 on 1 procs for 1276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.34625541 -3557.42249725 -3557.42249725 Force two-norm initial, final = 20.0339 8.81778e-10 Force max component initial, final = 19.1616 8.24472e-10 Final line search alpha, max atom move = 1 8.24472e-10 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6449 | 1.6449 | 1.6449 | 0.0 | 74.69 Neigh | 0.27309 | 0.27309 | 0.27309 | 0.0 | 12.40 Comm | 0.082925 | 0.082925 | 0.082925 | 0.0 | 3.77 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.06 Other | | 0.1998 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 560337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560337 -3558.8269 -3558.8269 -7053.3383 1944.3808 -1526.935 -21577.461 -3558.8269 0 560400 -3558.9345 -3558.9345 -523.24851 -135.49313 -1022.8723 -411.38011 -3558.9345 0 560500 -3558.9372 -3558.9372 -15.433446 -96.800691 37.448725 13.051629 -3558.9372 0 560600 -3558.9374 -3558.9374 -15.687701 -13.416653 -28.617979 -5.0284728 -3558.9374 0 560700 -3558.9374 -3558.9374 -6.9823189 -6.4729891 -13.225104 -1.2488633 -3558.9374 0 560800 -3558.9374 -3558.9374 -4.3447773 -7.9057792 2.0172465 -7.1457992 -3558.9374 0 560900 -3558.9374 -3558.9374 -0.00033098686 -0.033644093 -0.029365407 0.062016539 -3558.9374 0 560959 -3558.9374 -3558.9374 0.036659724 0.038418095 0.046980402 0.024580676 -3558.9374 0 Loop time of 1.28128 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.82686059 -3558.93736566 -3558.93736566 Force two-norm initial, final = 23.9052 9.30916e-05 Force max component initial, final = 22.8693 4.9777e-05 Final line search alpha, max atom move = 1 4.9777e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81871 | 0.81871 | 0.81871 | 0.0 | 63.90 Neigh | 0.30797 | 0.30797 | 0.30797 | 0.0 | 24.04 Comm | 0.051438 | 0.051438 | 0.051438 | 0.0 | 4.01 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.05 Other | | 0.1023 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 282 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 : 560959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560959 -3560.5622 -3560.5622 -8018.7482 2150.9247 -1711.2794 -24495.89 -3560.5622 0 561000 -3560.6999 -3560.6999 452.4175 -247.89139 368.13839 1237.0055 -3560.6999 0 561100 -3560.7079 -3560.7079 -70.06914 -283.29878 75.014382 -1.9230226 -3560.7079 0 561200 -3560.708 -3560.708 6.3912735 9.8861794 14.243419 -4.9557777 -3560.708 0 561300 -3560.708 -3560.708 27.416645 37.973853 21.141166 23.134915 -3560.708 0 561400 -3560.708 -3560.708 1.598648 14.077429 -10.949688 1.6682031 -3560.708 0 561500 -3560.708 -3560.708 3.2663046 9.2188197 2.8203074 -2.2402134 -3560.708 0 561600 -3560.708 -3560.708 0.30759804 0.20935679 0.37974283 0.33369449 -3560.708 0 561700 -3560.708 -3560.708 1.5569099e-05 0.0001367911 4.519757e-05 -0.00013528138 -3560.708 0 561800 -3560.708 -3560.708 -5.9597085e-06 -7.231155e-06 -5.8847623e-06 -4.7632083e-06 -3560.708 0 561871 -3560.708 -3560.708 -3.157466e-07 2.2194139e-07 -8.7299401e-07 -2.9618718e-07 -3560.708 0 Loop time of 1.7715 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.56216611 -3560.70804904 -3560.70804904 Force two-norm initial, final = 27.1437 1.00679e-09 Force max component initial, final = 25.953 9.2459e-10 Final line search alpha, max atom move = 1 9.2459e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1973 | 1.1973 | 1.1973 | 0.0 | 67.59 Neigh | 0.35338 | 0.35338 | 0.35338 | 0.0 | 19.95 Comm | 0.070735 | 0.070735 | 0.070735 | 0.0 | 3.99 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.05 Other | | 0.1489 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 308 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561871 -3562.5088 -3562.5088 -8840.7699 2099.4817 -1849.2893 -26772.502 -3562.5088 0 561900 -3562.6667 -3562.6667 -279.04357 21.421303 387.18805 -1245.7401 -3562.6667 0 562000 -3562.6854 -3562.6854 113.05522 160.34924 141.00583 37.810577 -3562.6854 0 562100 -3562.6856 -3562.6856 -63.039768 -25.659804 -32.714283 -130.74522 -3562.6856 0 562200 -3562.6856 -3562.6856 2.0899745 -0.84317087 5.1983399 1.9147545 -3562.6856 0 562300 -3562.6856 -3562.6856 -1.0673124 -0.77192673 -1.1567673 -1.2732432 -3562.6856 0 562400 -3562.6856 -3562.6856 1.1381627 -0.088835083 -1.1087629 4.6120862 -3562.6856 0 562500 -3562.6856 -3562.6856 -0.090413235 0.24265214 0.055834444 -0.56972629 -3562.6856 0 562600 -3562.6856 -3562.6856 0.042230398 -0.077313808 0.010015409 0.19398959 -3562.6856 0 562700 -3562.6856 -3562.6856 0.0075327281 0.0046474511 0.026226476 -0.0082757424 -3562.6856 0 562800 -3562.6856 -3562.6856 0.029723363 0.044862926 0.020585871 0.023721292 -3562.6856 0 562900 -3562.6856 -3562.6856 0.0034014087 0.0024436956 0.0024234642 0.0053370664 -3562.6856 0 563000 -3562.6856 -3562.6856 -0.00084072689 -0.0010013035 -0.00062458424 -0.00089629293 -3562.6856 0 563100 -3562.6856 -3562.6856 5.1107165e-10 -1.2782637e-08 -2.1675056e-07 2.3106641e-07 -3562.6856 0 563135 -3562.6856 -3562.6856 5.7818479e-07 -1.0739106e-06 1.225661e-06 1.582804e-06 -3562.6856 0 Loop time of 2.31362 on 1 procs for 1264 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 = -3562.5087625 -3562.68563885 -3562.68563885 Force two-norm initial, final = 29.6432 2.40857e-09 Force max component initial, final = 28.3534 1.67633e-09 Final line search alpha, max atom move = 1 1.67633e-09 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 72.74 Neigh | 0.31932 | 0.31932 | 0.31932 | 0.0 | 13.80 Comm | 0.084605 | 0.084605 | 0.084605 | 0.0 | 3.66 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.06 Other | | 0.2251 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 300 Dangerous builds = 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 : 563135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563135 -3564.5771 -3564.5771 -9034.901 1961.2831 -1788.4849 -27277.501 -3564.5771 0 563200 -3564.7586 -3564.7586 -1708.3359 463.55593 -2771.2436 -2817.32 -3564.7586 0 563300 -3564.7659 -3564.7659 152.48234 112.69541 518.56469 -173.81308 -3564.7659 0 563400 -3564.7661 -3564.7661 -11.577996 -18.078284 4.683457 -21.339162 -3564.7661 0 563500 -3564.7661 -3564.7661 19.952947 0.38074815 28.253163 31.224928 -3564.7661 0 563600 -3564.7661 -3564.7661 -2.6251421 -19.746102 10.537881 1.3327943 -3564.7661 0 563700 -3564.7661 -3564.7661 3.5396521 6.5137254 4.000424 0.10480697 -3564.7661 0 563800 -3564.7661 -3564.7661 -1.0561542 -10.328308 4.8332682 2.3265775 -3564.7661 0 563859 -3564.7661 -3564.7661 0.0074838132 -0.030112146 0.051151077 0.0014125088 -3564.7661 0 Loop time of 1.84328 on 1 procs for 724 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 = -3564.57714152 -3564.76608223 -3564.76608223 Force two-norm initial, final = 30.2156 7.50252e-05 Force max component initial, final = 28.8753 5.41267e-05 Final line search alpha, max atom move = 1 5.41267e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 61.47 Neigh | 0.49532 | 0.49532 | 0.49532 | 0.0 | 26.87 Comm | 0.063834 | 0.063834 | 0.063834 | 0.0 | 3.46 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.1501 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 374 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563859 -3566.5971 -3566.5971 -8662.2458 1605.5568 -1814.574 -25777.72 -3566.5971 0 563900 -3566.7573 -3566.7573 -1020.5061 -1545.9924 -1099.1395 -416.38647 -3566.7573 0 564000 -3566.768 -3566.768 -127.82084 -161.12403 -89.01401 -133.32447 -3566.768 0 564100 -3566.7681 -3566.7681 4.1975728 -18.39 5.6873972 25.295321 -3566.7681 0 564200 -3566.7682 -3566.7682 11.829789 52.009891 11.343167 -27.86369 -3566.7682 0 564300 -3566.7682 -3566.7682 -5.1540692 -5.9127104 -13.267487 3.7179896 -3566.7682 0 564400 -3566.7682 -3566.7682 0.17671686 -0.049475821 1.0156515 -0.43602506 -3566.7682 0 564500 -3566.7682 -3566.7682 -0.17199912 -0.47914878 -0.12741261 0.090564038 -3566.7682 0 564600 -3566.7682 -3566.7682 0.0083968288 -0.0081892004 -0.016974348 0.050354034 -3566.7682 0 564700 -3566.7682 -3566.7682 4.1614853e-07 8.0614709e-07 -6.7580673e-08 5.0987917e-07 -3566.7682 0 564800 -3566.7682 -3566.7682 7.6218774e-08 -2.3027898e-07 3.0127424e-08 4.2880787e-07 -3566.7682 0 564855 -3566.7682 -3566.7682 -9.9165874e-08 -6.356586e-09 1.2232827e-08 -3.0337386e-07 -3566.7682 0 Loop time of 2.11021 on 1 procs for 996 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 = -3566.59705928 -3566.76818187 -3566.76818187 Force two-norm initial, final = 28.5655 3.52984e-10 Force max component initial, final = 27.2756 3.21025e-10 Final line search alpha, max atom move = 1 3.21025e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 69.14 Neigh | 0.3877 | 0.3877 | 0.3877 | 0.0 | 18.37 Comm | 0.080012 | 0.080012 | 0.080012 | 0.0 | 3.79 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.1822 | | | 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: 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 = 308 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 : 564855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564855 -3568.3043 -3568.3043 -7375.3921 829.68337 -1396.6132 -21559.247 -3568.3043 0 564900 -3568.4173 -3568.4173 359.06556 811.9502 -60.806205 326.0527 -3568.4173 0 565000 -3568.4211 -3568.4211 -8.7938941 22.535824 27.031237 -75.948743 -3568.4211 0 565100 -3568.4211 -3568.4211 9.5374227 2.3803901 5.7175366 20.514341 -3568.4211 0 565200 -3568.4211 -3568.4211 -6.9415533 1.9730167 -4.8087383 -17.988938 -3568.4211 0 565300 -3568.4211 -3568.4211 -24.130622 -45.799418 -23.373092 -3.219355 -3568.4211 0 565400 -3568.4211 -3568.4211 1.5499092 1.0747938 2.400334 1.1745999 -3568.4211 0 565500 -3568.4211 -3568.4211 -0.0072204143 -0.01544017 -0.0058335868 -0.0003874858 -3568.4211 0 565600 -3568.4211 -3568.4211 3.1847372e-06 -0.00010851279 3.7502493e-05 8.0564507e-05 -3568.4211 0 565638 -3568.4211 -3568.4211 -1.2652588e-07 -4.2825896e-06 4.9599926e-06 -1.0569806e-06 -3568.4211 0 Loop time of 1.72442 on 1 procs for 783 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 = -3568.30430235 -3568.42112323 -3568.42112323 Force two-norm initial, final = 23.8402 9.92528e-09 Force max component initial, final = 22.8027 5.2446e-09 Final line search alpha, max atom move = 1 5.2446e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2054 | 1.2054 | 1.2054 | 0.0 | 69.90 Neigh | 0.32742 | 0.32742 | 0.32742 | 0.0 | 18.99 Comm | 0.05772 | 0.05772 | 0.05772 | 0.0 | 3.35 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.05 Other | | 0.1329 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 264 Dangerous builds = 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 : 565638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565638 -3569.3682 -3569.3682 -4437.2275 164.08983 -561.94639 -12913.826 -3569.3682 0 565700 -3569.4087 -3569.4087 -262.14583 165.58338 -808.27469 -143.74617 -3569.4087 0 565800 -3569.41 -3569.41 108.948 38.484418 163.79392 124.56566 -3569.41 0 565900 -3569.4101 -3569.4101 11.361116 -13.983167 38.737499 9.3290142 -3569.4101 0 566000 -3569.4101 -3569.4101 26.265167 18.819575 31.170818 28.805108 -3569.4101 0 566100 -3569.4101 -3569.4101 -0.21908812 -0.048017857 -0.099958525 -0.50928797 -3569.4101 0 566200 -3569.4101 -3569.4101 0.12092295 0.23809835 0.25462533 -0.12995483 -3569.4101 0 566300 -3569.4101 -3569.4101 -0.001136956 0.0020967014 -0.01395458 0.0084470103 -3569.4101 0 566400 -3569.4101 -3569.4101 0.00031337038 0.00036188593 -0.0053292473 0.0059074725 -3569.4101 0 566500 -3569.4101 -3569.4101 6.65719e-06 -3.2542804e-06 8.4121516e-06 1.4813699e-05 -3569.4101 0 566533 -3569.4101 -3569.4101 -3.9294027e-06 -6.006631e-06 -3.5943686e-06 -2.1872086e-06 -3569.4101 0 Loop time of 1.82853 on 1 procs for 895 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 = -3569.36824102 -3569.410127 -3569.410127 Force two-norm initial, final = 14.2777 7.82699e-09 Force max component initial, final = 13.6541 6.34929e-09 Final line search alpha, max atom move = 1 6.34929e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3242 | 1.3242 | 1.3242 | 0.0 | 72.42 Neigh | 0.26983 | 0.26983 | 0.26983 | 0.0 | 14.76 Comm | 0.077857 | 0.077857 | 0.077857 | 0.0 | 4.26 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1555 | | | 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: 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 = 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 : 566533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566533 -3569.5068 -3569.5068 -423.29128 -602.41994 589.36472 -1256.8186 -3569.5068 0 566600 -3569.5072 -3569.5072 76.792372 85.381396 70.982509 74.013211 -3569.5072 0 566700 -3569.5072 -3569.5072 -3.8897043 -1.8808144 -8.4065689 -1.3817295 -3569.5072 0 566800 -3569.5072 -3569.5072 -0.11928966 -1.303905 -0.026053276 0.97208928 -3569.5072 0 566900 -3569.5072 -3569.5072 -0.041096492 -0.014321602 -0.013108922 -0.095858951 -3569.5072 0 567000 -3569.5072 -3569.5072 -0.0040828384 -0.00016450545 -0.0078933586 -0.0041906513 -3569.5072 0 567100 -3569.5072 -3569.5072 -0.0018978317 -0.00068949756 -0.0055869323 0.00058293484 -3569.5072 0 567200 -3569.5072 -3569.5072 -0.0030789486 -0.0051297675 -0.00026280545 -0.0038442728 -3569.5072 0 567300 -3569.5072 -3569.5072 -1.6561716e-07 -6.803646e-08 -7.6194741e-08 -3.5262028e-07 -3569.5072 0 567400 -3569.5072 -3569.5072 -2.1985003e-08 -1.4804933e-08 -3.9280495e-08 -1.1869582e-08 -3569.5072 0 567420 -3569.5072 -3569.5072 -4.9994494e-09 -1.8550662e-08 1.2357222e-09 2.3165922e-09 -3569.5072 0 Loop time of 1.61598 on 1 procs for 887 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 = -3569.5068066 -3569.50720964 -3569.50720964 Force two-norm initial, final = 1.65301 3.12433e-11 Force max component initial, final = 1.32861 1.96102e-11 Final line search alpha, max atom move = 1 1.96102e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 80.67 Neigh | 0.10698 | 0.10698 | 0.10698 | 0.0 | 6.62 Comm | 0.051409 | 0.051409 | 0.051409 | 0.0 | 3.18 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.05 Other | | 0.1528 | | | 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: 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 = 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 : 567420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567420 -3568.6763 -3568.6763 3731.9206 -1667.0277 1725.6183 11137.171 -3568.6763 0 567500 -3568.7046 -3568.7046 -122.09438 -87.209184 -218.52411 -60.549853 -3568.7046 0 567600 -3568.7054 -3568.7054 -33.28343 10.022729 -34.813997 -75.059022 -3568.7054 0 567700 -3568.7054 -3568.7054 -5.3728942 5.259904 -13.177193 -8.2013935 -3568.7054 0 567800 -3568.7054 -3568.7054 2.8609457 2.7826766 5.6879965 0.11216384 -3568.7054 0 567900 -3568.7054 -3568.7054 0.058092537 -0.34260026 0.16253814 0.35433973 -3568.7054 0 568000 -3568.7054 -3568.7054 0.22664661 0.32869065 0.20213811 0.14911107 -3568.7054 0 568100 -3568.7054 -3568.7054 0.0039532899 -0.044166454 0.0031599452 0.052866378 -3568.7054 0 568200 -3568.7054 -3568.7054 0.00046374936 0.0017356228 -0.0019072731 0.0015628983 -3568.7054 0 568298 -3568.7054 -3568.7054 7.7572369e-05 4.7892481e-05 0.0001232735 6.1551122e-05 -3568.7054 0 Loop time of 1.91821 on 1 procs for 878 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 = -3568.67634136 -3568.70541058 -3568.70541058 Force two-norm initial, final = 12.5716 1.62233e-07 Force max component initial, final = 11.7732 1.30326e-07 Final line search alpha, max atom move = 1 1.30326e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 68.64 Neigh | 0.32215 | 0.32215 | 0.32215 | 0.0 | 16.79 Comm | 0.06287 | 0.06287 | 0.06287 | 0.0 | 3.28 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.05 Other | | 0.2153 | | | 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: 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 = 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 : 568298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568298 -3567.1244 -3567.1244 7186.6962 -2503.2008 2636.8314 21426.458 -3567.1244 0 568300 -3567.1311 -3567.1311 681.59501 3416.1264 2483.2017 -3854.5431 -3567.1311 0 568400 -3567.2252 -3567.2252 -1123.1363 -901.6396 -194.33669 -2273.4327 -3567.2252 0 568500 -3567.2258 -3567.2258 16.634867 8.6598741 -4.066556 45.311281 -3567.2258 0 568600 -3567.2259 -3567.2259 -191.87238 9.007346 -208.08111 -376.54339 -3567.2259 0 568700 -3567.2259 -3567.2259 -4.3806561 -5.6946466 -0.40917495 -7.0381467 -3567.2259 0 568800 -3567.2259 -3567.2259 -1.5816478 -1.7317259 -2.5879649 -0.42525266 -3567.2259 0 568900 -3567.2259 -3567.2259 0.008466233 -1.0616781 2.1074154 -1.0203387 -3567.2259 0 568904 -3567.2259 -3567.2259 1.4632601 1.2557795 2.7640397 0.36996108 -3567.2259 0 Loop time of 1.41127 on 1 procs for 606 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 = -3567.12441818 -3567.22588882 -3567.22588882 Force two-norm initial, final = 23.9904 0.00327268 Force max component initial, final = 22.6535 0.00292295 Final line search alpha, max atom move = 1 0.00292295 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89507 | 0.89507 | 0.89507 | 0.0 | 63.42 Neigh | 0.3312 | 0.3312 | 0.3312 | 0.0 | 23.47 Comm | 0.065748 | 0.065748 | 0.065748 | 0.0 | 4.66 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.05 Other | | 0.1184 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 254 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 : 568904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568904 -3565.216 -3565.216 9506.231 -2642.0925 3176.1923 27984.593 -3565.216 0 569000 -3565.3786 -3565.3786 -190.84925 -27.035593 -580.32113 34.80897 -3565.3786 0 569100 -3565.3791 -3565.3791 4.1472673 4.9574254 -5.316494 12.800871 -3565.3791 0 569200 -3565.3791 -3565.3791 -0.13541847 0.61589841 0.55506297 -1.5772168 -3565.3791 0 569300 -3565.3791 -3565.3791 -1.3490863 -0.76043305 -7.1495495 3.8627237 -3565.3791 0 569400 -3565.3791 -3565.3791 -1.0550263 0.28037441 -0.92669324 -2.5187602 -3565.3791 0 569500 -3565.3791 -3565.3791 -0.54522658 0.2119107 -0.58732844 -1.260262 -3565.3791 0 569600 -3565.3791 -3565.3791 -0.58460828 -1.0356483 0.47936189 -1.1975385 -3565.3791 0 569700 -3565.3791 -3565.3791 -0.46735236 -0.82924979 -0.22939474 -0.34341254 -3565.3791 0 569800 -3565.3791 -3565.3791 -0.24124289 -0.15213348 -0.29546007 -0.27613511 -3565.3791 0 569900 -3565.3791 -3565.3791 0.0195821 -0.20677279 0.1067289 0.15879018 -3565.3791 0 570000 -3565.3791 -3565.3791 -0.032235501 0.27702807 -0.28359244 -0.090142133 -3565.3791 0 570100 -3565.3791 -3565.3791 9.8742071e-05 -0.00010688945 0.00083093192 -0.00042781626 -3565.3791 0 570200 -3565.3791 -3565.3791 7.6645028e-05 -0.00012698082 -9.6150375e-05 0.00045306628 -3565.3791 0 570300 -3565.3791 -3565.3791 2.1075067e-06 2.5050128e-06 1.8436951e-06 1.9738121e-06 -3565.3791 0 570400 -3565.3791 -3565.3791 -2.5771035e-07 3.0821029e-07 -4.9954099e-07 -5.8180035e-07 -3565.3791 0 570430 -3565.3791 -3565.3791 -4.6645379e-08 -1.0283056e-07 4.9654654e-08 -8.6760229e-08 -3565.3791 0 Loop time of 2.98095 on 1 procs for 1526 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 = -3565.21597053 -3565.37910022 -3565.37910022 Force two-norm initial, final = 31.1951 2.3255e-10 Force max component initial, final = 29.5956 1.08807e-10 Final line search alpha, max atom move = 1 1.08807e-10 Iterations, force evaluations = 1526 3052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2592 | 2.2592 | 2.2592 | 0.0 | 75.79 Neigh | 0.31339 | 0.31339 | 0.31339 | 0.0 | 10.51 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 3.96 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.01 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.06 Other | | 0.2882 | | | 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: 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 = 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 : 570430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570430 -3563.2518 -3563.2518 9996.3481 -3163.4614 3146.2467 30006.259 -3563.2518 0 570500 -3563.4309 -3563.4309 -89.197845 -185.801 -201.4975 119.70497 -3563.4309 0 570600 -3563.4355 -3563.4355 -34.432583 -74.878884 -58.84386 30.424996 -3563.4355 0 570700 -3563.4356 -3563.4356 10.917234 24.301105 2.657844 5.7927527 -3563.4356 0 570800 -3563.4356 -3563.4356 -7.0299181 0.039383142 -34.147229 13.018091 -3563.4356 0 570900 -3563.4356 -3563.4356 2.4245735 3.6015957 -0.13220335 3.8043282 -3563.4356 0 571000 -3563.4356 -3563.4356 3.4968717 1.2883844 4.528834 4.6733967 -3563.4356 0 571100 -3563.4356 -3563.4356 0.16935885 0.22465981 0.1840015 0.099415228 -3563.4356 0 571200 -3563.4356 -3563.4356 0.057365197 0.027446002 0.0829369 0.061712689 -3563.4356 0 571239 -3563.4356 -3563.4356 -0.0040465559 -0.0035434461 -0.0020188718 -0.0065773497 -3563.4356 0 Loop time of 1.70961 on 1 procs for 809 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 = -3563.25183573 -3563.43564278 -3563.43564278 Force two-norm initial, final = 33.4482 1.305e-05 Force max component initial, final = 31.7457 6.95821e-06 Final line search alpha, max atom move = 1 6.95821e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 64.18 Neigh | 0.39656 | 0.39656 | 0.39656 | 0.0 | 23.20 Comm | 0.073817 | 0.073817 | 0.073817 | 0.0 | 4.32 Output | 0.011359 | 0.011359 | 0.011359 | 0.0 | 0.66 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.05 Other | | 0.1298 | | | 7.59 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: 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 = 337 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571239 -3561.4106 -3561.4106 9734.9151 -3024.3407 2924.977 29304.109 -3561.4106 0 571300 -3561.5778 -3561.5778 232.57003 521.44629 -27.637167 203.90096 -3561.5778 0 571400 -3561.5823 -3561.5823 586.43093 385.371 382.39127 991.53052 -3561.5823 0 571500 -3561.5825 -3561.5825 3.4208627 6.6494889 4.3502667 -0.73716751 -3561.5825 0 571600 -3561.5825 -3561.5825 -6.6837507 -5.4876858 -9.0167514 -5.5468147 -3561.5825 0 571700 -3561.5825 -3561.5825 -0.16023212 5.4757059 4.9010958 -10.857498 -3561.5825 0 571800 -3561.5825 -3561.5825 0.27872415 -0.36088589 0.040939953 1.1561184 -3561.5825 0 571900 -3561.5825 -3561.5825 0.045511165 -0.24126717 -0.055394327 0.433195 -3561.5825 0 572000 -3561.5825 -3561.5825 0.00028146911 0.0021665888 -0.0089543955 0.007632214 -3561.5825 0 572055 -3561.5825 -3561.5825 -1.3757602e-07 -8.9020369e-08 -5.7283937e-07 2.4913168e-07 -3561.5825 0 Loop time of 1.52842 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.41058153 -3561.58247865 -3561.58247865 Force two-norm initial, final = 32.6129 1.19505e-08 Force max component initial, final = 31.0155 2.81006e-09 Final line search alpha, max atom move = 1 2.81006e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 68.54 Neigh | 0.29132 | 0.29132 | 0.29132 | 0.0 | 19.06 Comm | 0.059817 | 0.059817 | 0.059817 | 0.0 | 3.91 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1287 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 267 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 : 572055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572055 -3559.7892 -3559.7892 8679.3838 -2874.1729 2560.9307 26351.393 -3559.7892 0 572100 -3559.9213 -3559.9213 -60.519331 33.654621 -122.24056 -92.972051 -3559.9213 0 572200 -3559.9281 -3559.9281 50.616426 179.99825 305.50958 -333.65855 -3559.9281 0 572300 -3559.9284 -3559.9284 29.722024 57.341683 -0.71888989 32.543279 -3559.9284 0 572400 -3559.9284 -3559.9284 2.338715 3.1554093 1.4754329 2.3853029 -3559.9284 0 572500 -3559.9284 -3559.9284 1.6055751 1.802907 1.1406757 1.8731426 -3559.9284 0 572600 -3559.9284 -3559.9284 0.096534457 0.044839758 0.034297497 0.21046612 -3559.9284 0 572700 -3559.9284 -3559.9284 -0.20165495 -0.18342086 -0.2125355 -0.20900849 -3559.9284 0 572787 -3559.9284 -3559.9284 0.098382153 -0.015108073 0.2469568 0.063297733 -3559.9284 0 Loop time of 1.35645 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.7892257 -3559.92839145 -3559.92839145 Force two-norm initial, final = 29.3344 0.000298256 Force max component initial, final = 27.9018 0.000261573 Final line search alpha, max atom move = 1 0.000261573 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91916 | 0.91916 | 0.91916 | 0.0 | 67.76 Neigh | 0.27131 | 0.27131 | 0.27131 | 0.0 | 20.00 Comm | 0.053983 | 0.053983 | 0.053983 | 0.0 | 3.98 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.111 | | | 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: 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 = 267 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 : 572787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572787 -3558.4238 -3558.4238 7390.6903 -2477.1322 2114.5656 22534.637 -3558.4238 0 572800 -3558.506 -3558.506 996.3646 1163.1899 846.24612 979.65781 -3558.506 0 572900 -3558.5251 -3558.5251 18.451818 -36.372456 22.601023 69.126888 -3558.5251 0 573000 -3558.5257 -3558.5257 46.929808 94.096002 10.417016 36.276405 -3558.5257 0 573100 -3558.5257 -3558.5257 -6.2322388 7.9057995 -13.302417 -13.300099 -3558.5257 0 573200 -3558.5257 -3558.5257 -0.20468022 -0.32672717 3.4346571 -3.7219705 -3558.5257 0 573300 -3558.5257 -3558.5257 0.035828038 -0.28236655 0.33698872 0.052861948 -3558.5257 0 573400 -3558.5257 -3558.5257 0.048390864 0.041768511 0.057024232 0.04637985 -3558.5257 0 573500 -3558.5257 -3558.5257 -0.00061114895 -0.0033230378 -0.0031980931 0.0046876841 -3558.5257 0 573588 -3558.5257 -3558.5257 -6.8727352e-07 -5.2099205e-07 -4.3684084e-07 -1.1039877e-06 -3558.5257 0 Loop time of 1.51684 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 = -3558.42377106 -3558.52566807 -3558.52566807 Force two-norm initial, final = 25.0684 1.97316e-09 Force max component initial, final = 23.8695 1.16936e-09 Final line search alpha, max atom move = 1 1.16936e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 69.08 Neigh | 0.27894 | 0.27894 | 0.27894 | 0.0 | 18.39 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 3.92 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1295 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 255 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 : 573588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573588 -3557.3315 -3557.3315 5931.0665 -2039.4447 1684.3871 18148.257 -3557.3315 0 573600 -3557.3852 -3557.3852 -383.22262 -1208.6945 357.1521 -298.12544 -3557.3852 0 573700 -3557.398 -3557.398 64.112404 -144.86881 101.62033 235.58569 -3557.398 0 573800 -3557.3982 -3557.3982 -33.898359 -28.643778 -22.226044 -50.825255 -3557.3982 0 573900 -3557.3982 -3557.3982 -4.9890183 -10.89078 -8.9669394 4.8906644 -3557.3982 0 574000 -3557.3982 -3557.3982 -0.17227164 -0.1678871 -0.30429683 -0.044631003 -3557.3982 0 574077 -3557.3982 -3557.3982 0.2994986 -0.10636302 0.87095048 0.13390835 -3557.3982 0 Loop time of 1.02636 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.33152047 -3557.39822117 -3557.39822117 Force two-norm initial, final = 20.1875 0.00106791 Force max component initial, final = 19.2296 0.000923073 Final line search alpha, max atom move = 1 0.000923073 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64582 | 0.64582 | 0.64582 | 0.0 | 62.92 Neigh | 0.25623 | 0.25623 | 0.25623 | 0.0 | 24.96 Comm | 0.041749 | 0.041749 | 0.041749 | 0.0 | 4.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.08194 | | | 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: 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 = 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 : 574077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574077 -3556.5145 -3556.5145 4514.3573 -1593.636 1271.1863 13865.522 -3556.5145 0 574100 -3556.549 -3556.549 577.91712 1545.7272 390.77254 -202.74841 -3556.549 0 574200 -3556.5525 -3556.5525 78.525589 -11.309484 138.01525 108.871 -3556.5525 0 574300 -3556.5528 -3556.5528 -109.07058 -125.88768 -74.342444 -126.98161 -3556.5528 0 574400 -3556.5528 -3556.5528 -4.3533132 -2.3993333 -8.8474702 -1.8131361 -3556.5528 0 574500 -3556.5528 -3556.5528 -3.6417717 -2.8549679 -2.9779455 -5.0924019 -3556.5528 0 574600 -3556.5528 -3556.5528 2.9344558 4.9633894 1.939063 1.9009151 -3556.5528 0 574700 -3556.5528 -3556.5528 -0.55031568 -0.55414955 -0.60168257 -0.49511492 -3556.5528 0 574800 -3556.5528 -3556.5528 -0.12682917 -0.15578776 -0.13113627 -0.093563498 -3556.5528 0 574900 -3556.5528 -3556.5528 0.0012726451 0.0015235824 0.001335314 0.000959039 -3556.5528 0 575000 -3556.5528 -3556.5528 3.1800427e-06 -7.4587336e-06 -1.5726763e-05 3.2725624e-05 -3556.5528 0 575093 -3556.5528 -3556.5528 -1.0231975e-08 -1.607569e-07 1.0539979e-07 2.4661181e-08 -3556.5528 0 Loop time of 1.80109 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.51451411 -3556.55276717 -3556.55276717 Force two-norm initial, final = 15.402 5.49684e-10 Force max component initial, final = 14.6957 1.70423e-10 Final line search alpha, max atom move = 1 1.70423e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 72.27 Neigh | 0.2696 | 0.2696 | 0.2696 | 0.0 | 14.97 Comm | 0.069093 | 0.069093 | 0.069093 | 0.0 | 3.84 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 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: 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 = 252 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 : 575093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575093 -3555.9736 -3555.9736 2910.1572 -1194.6301 843.55404 9081.5477 -3555.9736 0 575100 -3555.9846 -3555.9846 686.30828 555.12839 636.63419 867.16226 -3555.9846 0 575200 -3555.9903 -3555.9903 -200.69634 -345.15347 -350.88119 93.945655 -3555.9903 0 575300 -3555.9905 -3555.9905 14.876577 6.4269476 14.505169 23.697615 -3555.9905 0 575400 -3555.9905 -3555.9905 1.5276147 1.4446964 1.40182 1.7363277 -3555.9905 0 575500 -3555.9905 -3555.9905 1.0203687 -1.1919286 1.4269787 2.826056 -3555.9905 0 575600 -3555.9905 -3555.9905 0.061920562 0.087684058 0.12151782 -0.023440195 -3555.9905 0 575700 -3555.9905 -3555.9905 -0.042737298 -0.0077020777 -0.038478762 -0.082031053 -3555.9905 0 575800 -3555.9905 -3555.9905 0.012598987 -0.0041333546 0.0086286291 0.033301688 -3555.9905 0 575900 -3555.9905 -3555.9905 8.1580347e-06 6.5337655e-06 1.0878831e-05 7.0615074e-06 -3555.9905 0 575940 -3555.9905 -3555.9905 -2.8789247e-06 5.7460893e-07 -6.0745327e-06 -3.1368505e-06 -3555.9905 0 Loop time of 1.50533 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.97360583 -3555.99053204 -3555.99053204 Force two-norm initial, final = 10.1136 7.33141e-09 Force max component initial, final = 9.62734 6.44043e-09 Final line search alpha, max atom move = 1 6.44043e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 73.26 Neigh | 0.20627 | 0.20627 | 0.20627 | 0.0 | 13.70 Comm | 0.058329 | 0.058329 | 0.058329 | 0.0 | 3.87 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1367 | | | 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: 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 = 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 : 575940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575940 -3555.7043 -3555.7043 1503.0959 -423.3118 407.09568 4525.5039 -3555.7043 0 576000 -3555.7084 -3555.7084 -264.1176 -53.780831 -428.57563 -309.99632 -3555.7084 0 576100 -3555.7085 -3555.7085 14.114683 3.4432356 68.987164 -30.086352 -3555.7085 0 576200 -3555.7085 -3555.7085 -2.7081401 -4.4985967 -2.8321274 -0.79369611 -3555.7085 0 576300 -3555.7085 -3555.7085 2.2905235 3.2300398 1.5737711 2.0677596 -3555.7085 0 576400 -3555.7085 -3555.7085 -0.36036106 -0.074056931 -0.72889339 -0.27813286 -3555.7085 0 576500 -3555.7085 -3555.7085 -0.089934766 0.050354729 -0.15645403 -0.163705 -3555.7085 0 576600 -3555.7085 -3555.7085 -0.21648819 -0.088158292 -0.51279091 -0.048515367 -3555.7085 0 576668 -3555.7085 -3555.7085 0.021684922 0.052929624 0.0093282346 0.0027969081 -3555.7085 0 Loop time of 1.26109 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 = -3555.70425025 -3555.70854603 -3555.70854603 Force two-norm initial, final = 5.01969 8.51097e-05 Force max component initial, final = 4.79816 5.61229e-05 Final line search alpha, max atom move = 1 5.61229e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92553 | 0.92553 | 0.92553 | 0.0 | 73.39 Neigh | 0.17417 | 0.17417 | 0.17417 | 0.0 | 13.81 Comm | 0.048416 | 0.048416 | 0.048416 | 0.0 | 3.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1121 | | | 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: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576668 -3555.7053 -3555.7053 -3.9172081 -43.628182 40.920107 -9.0435501 -3555.7053 0 576700 -3555.7053 -3555.7053 0.87093503 1.3394702 0.90715369 0.36618123 -3555.7053 0 576800 -3555.7053 -3555.7053 0.002247911 -0.0025371901 0.0081881899 0.0010927331 -3555.7053 0 576900 -3555.7053 -3555.7053 2.3301731e-05 1.0200096e-05 2.8599907e-05 3.1105191e-05 -3555.7053 0 577000 -3555.7053 -3555.7053 5.7631004e-07 1.3297916e-06 2.4520598e-06 -2.0529212e-06 -3555.7053 0 577100 -3555.7053 -3555.7053 8.2707794e-07 8.8573172e-07 4.8333262e-07 1.1121695e-06 -3555.7053 0 577182 -3555.7053 -3555.7053 1.6563479e-08 -7.3837113e-09 2.654548e-08 3.0528669e-08 -3555.7053 0 Loop time of 0.789102 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.70531181 -3555.70531278 -3555.70531278 Force two-norm initial, final = 0.0682029 7.14608e-11 Force max component initial, final = 0.0462601 3.23704e-11 Final line search alpha, max atom move = 1 3.23704e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66956 | 0.66956 | 0.66956 | 0.0 | 84.85 Neigh | 0.0055602 | 0.0055602 | 0.0055602 | 0.0 | 0.70 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.59 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.07 Other | | 0.08501 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 577182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577182 -3555.9772 -3555.9772 -1311.2116 628.01966 -370.63065 -4191.0237 -3555.9772 0 577200 -3555.9805 -3555.9805 196.35344 392.7094 31.904681 164.44625 -3555.9805 0 577300 -3555.9811 -3555.9811 73.887995 133.65101 66.599701 21.413271 -3555.9811 0 577400 -3555.9811 -3555.9811 1.4116758 1.732986 0.90500703 1.5970343 -3555.9811 0 577500 -3555.9811 -3555.9811 5.7013159 14.063044 4.0154149 -0.97451133 -3555.9811 0 577600 -3555.9811 -3555.9811 0.58830272 0.15606423 0.49317426 1.1156697 -3555.9811 0 577700 -3555.9811 -3555.9811 -0.0091969885 -0.0064431115 -0.031367912 0.010220058 -3555.9811 0 577800 -3555.9811 -3555.9811 -0.029253827 0.031392674 0.014674262 -0.13382842 -3555.9811 0 577900 -3555.9811 -3555.9811 -0.0041535553 -0.0047549234 -0.004063095 -0.0036426473 -3555.9811 0 578000 -3555.9811 -3555.9811 2.2937139e-05 2.1648801e-05 2.1161111e-05 2.6001507e-05 -3555.9811 0 578100 -3555.9811 -3555.9811 8.9997314e-08 1.0748657e-07 5.579158e-08 1.067138e-07 -3555.9811 0 578115 -3555.9811 -3555.9811 1.2229757e-08 6.5423175e-09 3.3539118e-08 -3.3921629e-09 -3555.9811 0 Loop time of 1.59519 on 1 procs for 933 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.97722873 -3555.98108634 -3555.98108634 Force two-norm initial, final = 4.67967 6.31987e-11 Force max component initial, final = 4.44385 3.55603e-11 Final line search alpha, max atom move = 1 3.55603e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.184 | 1.184 | 1.184 | 0.0 | 74.22 Neigh | 0.19901 | 0.19901 | 0.19901 | 0.0 | 12.48 Comm | 0.062042 | 0.062042 | 0.062042 | 0.0 | 3.89 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.149 | | | 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: 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 = 180 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 : 578115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578115 -3556.521 -3556.521 -2771.3318 1030.5281 -832.94414 -8511.5794 -3556.521 0 578200 -3556.5367 -3556.5367 -99.090828 -127.41857 -308.54176 138.68784 -3556.5367 0 578300 -3556.5368 -3556.5368 -14.735274 -22.722723 -5.4140677 -16.06903 -3556.5368 0 578400 -3556.5368 -3556.5368 -4.2396992 -2.8509713 -16.271153 6.4030269 -3556.5368 0 578500 -3556.5368 -3556.5368 -0.70344042 -1.4977493 -1.4361625 0.8235906 -3556.5368 0 578600 -3556.5368 -3556.5368 -0.016450485 -0.0049106708 -0.023861121 -0.020579663 -3556.5368 0 578700 -3556.5368 -3556.5368 -0.00072564298 0.00015203792 -0.0035898966 0.0012609297 -3556.5368 0 578800 -3556.5368 -3556.5368 -3.3728585e-05 -0.00042548471 0.00021086989 0.00011342907 -3556.5368 0 578900 -3556.5368 -3556.5368 1.4344553e-06 8.1917474e-07 1.8404355e-06 1.6437558e-06 -3556.5368 0 578994 -3556.5368 -3556.5368 1.7080806e-07 2.6916158e-07 1.8907851e-07 5.41841e-08 -3556.5368 0 Loop time of 1.50563 on 1 procs for 879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.52101643 -3556.53684211 -3556.53684211 Force two-norm initial, final = 9.46676 4.13172e-10 Force max component initial, final = 9.02445 2.85335e-10 Final line search alpha, max atom move = 1 2.85335e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 73.03 Neigh | 0.21234 | 0.21234 | 0.21234 | 0.0 | 14.10 Comm | 0.057941 | 0.057941 | 0.057941 | 0.0 | 3.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.1346 | | | 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: 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 = 196 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 : 578994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578994 -3557.3389 -3557.3389 -4027.2175 1439.2515 -1107.8964 -12413.008 -3557.3389 0 579000 -3557.3627 -3557.3627 -616.51841 445.33376 -2393.3406 98.451631 -3557.3627 0 579100 -3557.374 -3557.374 -10.938309 -96.093771 78.070468 -14.791624 -3557.374 0 579200 -3557.3741 -3557.3741 -1.8167022 19.265725 -28.141493 3.425662 -3557.3741 0 579300 -3557.3741 -3557.3741 2.0799451 2.7877588 3.7817029 -0.32962632 -3557.3741 0 579400 -3557.3741 -3557.3741 0.70757351 0.77246306 2.4499446 -1.0996871 -3557.3741 0 579500 -3557.3741 -3557.3741 0.57357537 0.4930563 1.1211867 0.10648307 -3557.3741 0 579600 -3557.3741 -3557.3741 0.27667351 0.82555966 0.31305466 -0.30859379 -3557.3741 0 579700 -3557.3741 -3557.3741 0.062219398 0.058555529 0.0641147 0.063987967 -3557.3741 0 579800 -3557.3741 -3557.3741 0.010149496 0.020802895 -0.017930016 0.027575609 -3557.3741 0 579900 -3557.3741 -3557.3741 0.0010348289 0.001425662 7.70703e-05 0.0016017544 -3557.3741 0 580000 -3557.3741 -3557.3741 1.5939616e-05 1.8684947e-05 4.0443969e-05 -1.1310068e-05 -3557.3741 0 580100 -3557.3741 -3557.3741 2.6393495e-06 1.2968541e-06 4.3169048e-06 2.3042898e-06 -3557.3741 0 580196 -3557.3741 -3557.3741 -1.437362e-07 -1.9029822e-07 -1.3438255e-07 -1.0652782e-07 -3557.3741 0 Loop time of 1.96626 on 1 procs for 1202 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.33886696 -3557.37406476 -3557.37406476 Force two-norm initial, final = 13.8024 3.14019e-10 Force max component initial, final = 13.1591 2.01689e-10 Final line search alpha, max atom move = 1 2.01689e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 76.12 Neigh | 0.21025 | 0.21025 | 0.21025 | 0.0 | 10.69 Comm | 0.074316 | 0.074316 | 0.074316 | 0.0 | 3.78 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Other | | 0.1835 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 196 Dangerous builds = 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 : 580196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580196 -3558.4322 -3558.4322 -5312.8787 1773.0434 -1478.9479 -16232.731 -3558.4322 0 580200 -3558.4667 -3558.4667 3152.3754 5985.7693 12668.071 -9196.7137 -3558.4667 0 580300 -3558.4923 -3558.4923 241.32612 689.44524 -174.69461 209.22774 -3558.4923 0 580400 -3558.4932 -3558.4932 15.728071 3.990646 27.457294 15.736275 -3558.4932 0 580500 -3558.4933 -3558.4933 41.553158 15.053375 57.020752 52.585347 -3558.4933 0 580600 -3558.4933 -3558.4933 7.4318813 5.589401 9.3928421 7.3134009 -3558.4933 0 580700 -3558.4933 -3558.4933 -0.18398944 1.6743214 0.30310636 -2.5293961 -3558.4933 0 580800 -3558.4933 -3558.4933 -0.30343209 -0.12474836 -0.44909499 -0.33645293 -3558.4933 0 580873 -3558.4933 -3558.4933 -0.1389452 -0.014407512 -0.081574122 -0.32085395 -3558.4933 0 Loop time of 1.24487 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.43222023 -3558.49331567 -3558.49331567 Force two-norm initial, final = 18.0432 0.000379325 Force max component initial, final = 17.2048 0.00034007 Final line search alpha, max atom move = 1 0.00034007 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85314 | 0.85314 | 0.85314 | 0.0 | 68.53 Neigh | 0.23522 | 0.23522 | 0.23522 | 0.0 | 18.90 Comm | 0.049647 | 0.049647 | 0.049647 | 0.0 | 3.99 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.106 | | | 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: 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 = 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 : 580873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580873 -3559.7971 -3559.7971 -6431.9421 2212.4162 -1793.854 -19714.389 -3559.7971 0 580900 -3559.8789 -3559.8789 -1455.9504 -2155.1083 167.48359 -2380.2266 -3559.8789 0 581000 -3559.8891 -3559.8891 73.759757 -13.052449 168.97802 65.353699 -3559.8891 0 581100 -3559.8892 -3559.8892 2.4577484 15.053694 -14.17518 6.4947307 -3559.8892 0 581200 -3559.8892 -3559.8892 -2.5260159 -7.9422846 -3.3793674 3.7436044 -3559.8892 0 581300 -3559.8892 -3559.8892 0.61215503 -1.8320237 2.2179768 1.450512 -3559.8892 0 581400 -3559.8892 -3559.8892 0.29441762 1.2847654 0.45678766 -0.85830024 -3559.8892 0 581500 -3559.8892 -3559.8892 0.062606039 0.036077348 -0.029594886 0.18133566 -3559.8892 0 581600 -3559.8892 -3559.8892 -0.0072728041 0.00665069 0.018044694 -0.046513797 -3559.8892 0 581700 -3559.8892 -3559.8892 -2.514753e-06 -2.5600163e-06 -5.310648e-06 3.2640536e-07 -3559.8892 0 581715 -3559.8892 -3559.8892 1.8880398e-05 1.3201303e-05 2.5093227e-05 1.8346663e-05 -3559.8892 0 Loop time of 1.40151 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.79709747 -3559.88922733 -3559.88922733 Force two-norm initial, final = 21.9251 4.81294e-08 Force max component initial, final = 20.8893 2.65809e-08 Final line search alpha, max atom move = 1 2.65809e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 71.93 Neigh | 0.21774 | 0.21774 | 0.21774 | 0.0 | 15.54 Comm | 0.05456 | 0.05456 | 0.05456 | 0.0 | 3.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.06 Other | | 0.1201 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 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 : 581715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581715 -3561.4126 -3561.4126 -7396.2016 2445.803 -2060.2049 -22574.203 -3561.4126 0 581800 -3561.5359 -3561.5359 208.38963 1052.1442 -63.455356 -363.52002 -3561.5359 0 581900 -3561.5369 -3561.5369 -94.580336 14.570145 -167.44348 -130.86768 -3561.5369 0 582000 -3561.5369 -3561.5369 -5.6525769 -8.4696466 -12.719741 4.2316572 -3561.5369 0 582100 -3561.5369 -3561.5369 -8.1879757 -7.647585 -20.466939 3.5505965 -3561.5369 0 582200 -3561.5369 -3561.5369 0.35474423 0.302709 0.58066542 0.18085827 -3561.5369 0 582300 -3561.5369 -3561.5369 -0.49701309 -0.74687092 -0.32455786 -0.41961049 -3561.5369 0 582400 -3561.5369 -3561.5369 -0.16901902 -0.23894791 -0.048492474 -0.21961669 -3561.5369 0 582429 -3561.5369 -3561.5369 0.14119312 0.33430629 -0.22171812 0.31099118 -3561.5369 0 Loop time of 1.28965 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.4126425 -3561.53693459 -3561.53693459 Force two-norm initial, final = 25.1132 0.000539041 Force max component initial, final = 23.9116 0.000353953 Final line search alpha, max atom move = 1 0.000353953 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85433 | 0.85433 | 0.85433 | 0.0 | 66.24 Neigh | 0.27722 | 0.27722 | 0.27722 | 0.0 | 21.50 Comm | 0.052803 | 0.052803 | 0.052803 | 0.0 | 4.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1044 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 274 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 : 582429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582429 -3563.2322 -3563.2322 -8203.8431 2564.0341 -2249.1961 -24926.367 -3563.2322 0 582500 -3563.3783 -3563.3783 -428.0764 -287.25897 -354.97898 -641.99124 -3563.3783 0 582600 -3563.3845 -3563.3845 -187.1847 -13.292162 -192.66329 -355.59866 -3563.3845 0 582700 -3563.3846 -3563.3846 0.29239404 -36.014584 -2.4851673 39.376933 -3563.3846 0 582800 -3563.3846 -3563.3846 -3.1056042 0.23478484 -0.79826566 -8.7533317 -3563.3846 0 582900 -3563.3846 -3563.3846 -6.5550386 -7.5266751 -11.145765 -0.99267565 -3563.3846 0 583000 -3563.3846 -3563.3846 0.37125049 0.2453471 -0.92181734 1.7902217 -3563.3846 0 583100 -3563.3846 -3563.3846 0.21816213 0.31773098 0.18416315 0.15259227 -3563.3846 0 583200 -3563.3846 -3563.3846 -0.040810743 -0.036062431 -0.065997974 -0.020371824 -3563.3846 0 583203 -3563.3846 -3563.3846 -0.0069644587 0.13275081 -0.13537999 -0.018264203 -3563.3846 0 Loop time of 2.7276 on 1 procs for 774 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 = -3563.23218195 -3563.38458393 -3563.38458393 Force two-norm initial, final = 27.7038 0.00020359 Force max component initial, final = 26.3932 0.000143297 Final line search alpha, max atom move = 1 0.000143297 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8037 | 1.8037 | 1.8037 | 0.0 | 66.13 Neigh | 0.56281 | 0.56281 | 0.56281 | 0.0 | 20.63 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 4.02 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.03 Other | | 0.2504 | | | 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: 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 = 308 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583203 -3565.1625 -3565.1625 -8611.526 2469.5499 -2669.2593 -25634.869 -3565.1625 0 583300 -3565.3257 -3565.3257 441.34232 727.42384 796.23621 -199.63308 -3565.3257 0 583400 -3565.3271 -3565.3271 -23.660008 -17.771754 -13.893034 -39.315238 -3565.3271 0 583500 -3565.3271 -3565.3271 -9.5351063 -9.692438 -8.351307 -10.561574 -3565.3271 0 583600 -3565.3271 -3565.3271 1.3023253 1.5357887 2.2074742 0.16371307 -3565.3271 0 583700 -3565.3271 -3565.3271 2.9639247 -1.2666588 6.9752478 3.1831851 -3565.3271 0 583800 -3565.3271 -3565.3271 0.018090953 0.42236595 -0.28404548 -0.084047614 -3565.3271 0 583808 -3565.3271 -3565.3271 0.031492758 0.3613517 -0.24239577 -0.024477662 -3565.3271 0 Loop time of 1.31951 on 1 procs for 605 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 = -3565.16251393 -3565.32712771 -3565.32712771 Force two-norm initial, final = 28.5244 0.000467061 Force max component initial, final = 27.1324 0.000382255 Final line search alpha, max atom move = 1 0.000382255 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88763 | 0.88763 | 0.88763 | 0.0 | 67.27 Neigh | 0.26991 | 0.26991 | 0.26991 | 0.0 | 20.46 Comm | 0.04982 | 0.04982 | 0.04982 | 0.0 | 3.78 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.1113 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 583808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583808 -3567.0334 -3567.0334 -8169.6704 2327.9551 -2772.4025 -24064.564 -3567.0334 0 583900 -3567.1792 -3567.1792 344.78696 468.32211 136.93168 429.10709 -3567.1792 0 584000 -3567.1808 -3567.1808 69.202563 55.621663 37.181932 114.80409 -3567.1808 0 584100 -3567.1809 -3567.1809 -4.2294358 6.6541253 -36.286356 16.943924 -3567.1809 0 584200 -3567.1809 -3567.1809 -5.729446 0.400374 -11.085825 -6.5028869 -3567.1809 0 584300 -3567.1809 -3567.1809 -0.424251 -0.3174145 -0.045352331 -0.90998616 -3567.1809 0 584338 -3567.1809 -3567.1809 -0.37052007 -0.35053804 -0.81209105 0.051068871 -3567.1809 0 Loop time of 1.37446 on 1 procs for 530 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 = -3567.03336103 -3567.18085917 -3567.18085917 Force two-norm initial, final = 26.8276 0.00128302 Force max component initial, final = 25.4599 0.000858921 Final line search alpha, max atom move = 1 0.000858921 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85998 | 0.85998 | 0.85998 | 0.0 | 62.57 Neigh | 0.29292 | 0.29292 | 0.29292 | 0.0 | 21.31 Comm | 0.055735 | 0.055735 | 0.055735 | 0.0 | 4.06 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.04 Other | | 0.1651 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 584338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584338 -3568.5804 -3568.5804 -6640.6821 1985.0915 -2371.2476 -19535.89 -3568.5804 0 584400 -3568.6744 -3568.6744 68.825751 184.84959 35.21964 -13.591973 -3568.6744 0 584500 -3568.6765 -3568.6765 -176.37285 -67.512327 -200.61059 -260.99565 -3568.6765 0 584600 -3568.6765 -3568.6765 8.355778 18.435587 14.439881 -7.8081345 -3568.6765 0 584700 -3568.6765 -3568.6765 2.795399 1.5182583 2.1776467 4.6902919 -3568.6765 0 584800 -3568.6765 -3568.6765 0.00025003123 0.0013542669 0.00020504906 -0.00080922225 -3568.6765 0 584883 -3568.6765 -3568.6765 -2.6352796e-06 -2.0357563e-06 -3.0552508e-06 -2.8148316e-06 -3568.6765 0 Loop time of 1.11626 on 1 procs for 545 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 = -3568.58039347 -3568.67654318 -3568.67654318 Force two-norm initial, final = 21.8027 5.59114e-09 Force max component initial, final = 20.6608 3.23045e-09 Final line search alpha, max atom move = 1 3.23045e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70691 | 0.70691 | 0.70691 | 0.0 | 63.33 Neigh | 0.27082 | 0.27082 | 0.27082 | 0.0 | 24.26 Comm | 0.047568 | 0.047568 | 0.047568 | 0.0 | 4.26 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.05 Other | | 0.09025 | | | 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: 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 = 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 : 584883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584883 -3569.4736 -3569.4736 -3640.4705 1535.1545 -1624.3941 -10832.172 -3569.4736 0 584900 -3569.4993 -3569.4993 151.15531 -67.955373 242.01618 279.40511 -3569.4993 0 585000 -3569.5031 -3569.5031 -15.916432 -45.92507 71.551032 -73.375256 -3569.5031 0 585100 -3569.5032 -3569.5032 1.5504272 19.37011 -16.584723 1.8658953 -3569.5032 0 585200 -3569.5032 -3569.5032 -5.4448753 -10.152264 -6.5165294 0.33416769 -3569.5032 0 585300 -3569.5032 -3569.5032 0.33987626 17.740638 -11.360001 -5.361009 -3569.5032 0 585400 -3569.5032 -3569.5032 -0.12569137 8.4250941 -12.166577 3.3644086 -3569.5032 0 585500 -3569.5032 -3569.5032 -0.41579507 0.048266895 -0.77151468 -0.52413742 -3569.5032 0 585600 -3569.5032 -3569.5032 -0.000168678 -0.00012369688 -0.00019453327 -0.00018780383 -3569.5032 0 585700 -3569.5032 -3569.5032 7.0012943e-07 -4.4187993e-07 1.6838326e-05 -1.4296058e-05 -3569.5032 0 585724 -3569.5032 -3569.5032 -1.3363451e-07 -5.0678143e-08 -3.2619676e-08 -3.176057e-07 -3569.5032 0 Loop time of 1.8742 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 = -3569.47355432 -3569.50324957 -3569.50324957 Force two-norm initial, final = 12.2025 6.00706e-10 Force max component initial, final = 11.4525 3.35809e-10 Final line search alpha, max atom move = 1 3.35809e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 66.76 Neigh | 0.3561 | 0.3561 | 0.3561 | 0.0 | 19.00 Comm | 0.092442 | 0.092442 | 0.092442 | 0.0 | 4.93 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.05 Other | | 0.1733 | | | 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: 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 = 270 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 : 585724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585724 -3569.4345 -3569.4345 328.62283 734.07616 -603.3523 855.14462 -3569.4345 0 585800 -3569.4347 -3569.4347 6.8913229 -57.112849 64.754811 13.032007 -3569.4347 0 585900 -3569.4347 -3569.4347 -3.4529414 -3.5020305 -4.3521976 -2.5045961 -3569.4347 0 586000 -3569.4347 -3569.4347 -1.489519 -0.056196767 -1.964576 -2.4477843 -3569.4347 0 586100 -3569.4347 -3569.4347 -0.053553504 -0.05466032 -0.05919558 -0.046804611 -3569.4347 0 586200 -3569.4347 -3569.4347 0.00022521481 0.0002385729 0.00018051129 0.00025656023 -3569.4347 0 586300 -3569.4347 -3569.4347 -1.0739217e-07 7.3897348e-07 -4.8544149e-07 -5.757085e-07 -3569.4347 0 586393 -3569.4347 -3569.4347 -4.5857763e-07 7.8782269e-08 -1.6540411e-06 1.9952594e-07 -3569.4347 0 Loop time of 1.39616 on 1 procs for 669 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 = -3569.43453771 -3569.43471897 -3569.43471897 Force two-norm initial, final = 1.37817 1.91214e-09 Force max component initial, final = 0.903976 1.74855e-09 Final line search alpha, max atom move = 1 1.74855e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 81.49 Neigh | 0.078899 | 0.078899 | 0.078899 | 0.0 | 5.65 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 3.83 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.1251 | | | 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: 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 = 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 : 586393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586393 -3568.4277 -3568.4277 4723.3693 -36.674796 607.68108 13599.102 -3568.4277 0 586400 -3568.4552 -3568.4552 856.26603 746.93334 1045.3523 776.51239 -3568.4552 0 586500 -3568.4693 -3568.4693 -166.52268 -293.82663 -269.57531 63.8339 -3568.4693 0 586600 -3568.4695 -3568.4695 7.2196608 13.046289 46.907229 -38.294536 -3568.4695 0 586700 -3568.4695 -3568.4695 -2.887346 5.1153542 -0.59578855 -13.181604 -3568.4695 0 586800 -3568.4695 -3568.4695 9.4229267 12.357209 -2.7580208 18.669592 -3568.4695 0 586900 -3568.4695 -3568.4695 9.1473795 10.191683 2.9914057 14.25905 -3568.4695 0 587000 -3568.4695 -3568.4695 0.14036561 0.17976138 -0.13217614 0.37351159 -3568.4695 0 587100 -3568.4695 -3568.4695 -0.046220024 0.2173944 0.76667198 -1.1227264 -3568.4695 0 587199 -3568.4695 -3568.4695 -0.096677505 -0.19375923 -0.30546241 0.20918913 -3568.4695 0 Loop time of 1.63555 on 1 procs for 806 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 = -3568.42770164 -3568.46951898 -3568.46951898 Force two-norm initial, final = 15.035 0.000453275 Force max component initial, final = 14.3758 0.000322962 Final line search alpha, max atom move = 1 0.000322962 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 65.21 Neigh | 0.38578 | 0.38578 | 0.38578 | 0.0 | 23.59 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 3.67 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.1221 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 587199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587199 -3566.7062 -3566.7062 8092.4723 -1226.5973 1574.5367 23929.477 -3566.7062 0 587200 -3566.7125 -3566.7125 -5371.8382 -6662.9998 -5650.3746 -3802.1401 -3566.7125 0 587300 -3566.8303 -3566.8303 -50.453375 -31.324757 -40.068464 -79.966905 -3566.8303 0 587400 -3566.8308 -3566.8308 55.974393 169.5414 -39.825659 38.207436 -3566.8308 0 587500 -3566.8309 -3566.8309 2.7052656 1.7351634 4.1279406 2.2526927 -3566.8309 0 587600 -3566.8309 -3566.8309 0.20290559 0.14096026 -0.43533159 0.90308811 -3566.8309 0 587700 -3566.8309 -3566.8309 -0.81605991 3.024302 0.6034196 -6.0759014 -3566.8309 0 587800 -3566.8309 -3566.8309 0.19816141 -0.35993429 0.39332749 0.56109103 -3566.8309 0 587900 -3566.8309 -3566.8309 0.038956776 0.052896793 0.17346988 -0.10949635 -3566.8309 0 588000 -3566.8309 -3566.8309 0.011126735 0.014355695 0.013932902 0.0050916089 -3566.8309 0 588100 -3566.8309 -3566.8309 0.00018666326 0.00013267911 1.0524602e-05 0.00041678608 -3566.8309 0 588200 -3566.8309 -3566.8309 4.3980942e-05 -4.0384789e-05 0.00015507204 1.7255572e-05 -3566.8309 0 588300 -3566.8309 -3566.8309 7.2833984e-07 3.6197666e-06 -3.252838e-06 1.818091e-06 -3566.8309 0 588358 -3566.8309 -3566.8309 -3.2831127e-07 1.0080552e-06 -1.3099513e-06 -6.830378e-07 -3566.8309 0 Loop time of 2.76626 on 1 procs for 1159 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 = -3566.70617246 -3566.83087773 -3566.83087773 Force two-norm initial, final = 26.5248 1.94709e-09 Force max component initial, final = 25.301 1.3854e-09 Final line search alpha, max atom move = 1 1.3854e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1083 | 2.1083 | 2.1083 | 0.0 | 76.22 Neigh | 0.2823 | 0.2823 | 0.2823 | 0.0 | 10.20 Comm | 0.15168 | 0.15168 | 0.15168 | 0.0 | 5.48 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.04 Other | | 0.2225 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 222 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 : 588358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588358 -3564.642 -3564.642 10207.907 -1863.9356 2092.1405 30395.516 -3564.642 0 588400 -3564.8236 -3564.8236 2931.883 -3040.4359 7333.8872 4502.1976 -3564.8236 0 588500 -3564.8336 -3564.8336 -68.627845 -69.826267 -64.864633 -71.192635 -3564.8336 0 588600 -3564.8337 -3564.8337 0.55041995 21.63889 -105.11483 85.127197 -3564.8337 0 588700 -3564.8337 -3564.8337 10.686861 15.816665 1.8014448 14.442473 -3564.8337 0 588800 -3564.8337 -3564.8337 0.040320604 -0.25759793 -0.12999845 0.50855819 -3564.8337 0 588900 -3564.8337 -3564.8337 -0.23753579 -0.3325031 -0.22266536 -0.15743892 -3564.8337 0 589000 -3564.8337 -3564.8337 -0.0019442572 -0.021346175 0.012215759 0.0032976446 -3564.8337 0 589100 -3564.8337 -3564.8337 -9.3976786e-06 0.0017688527 0.00090300864 -0.0027000544 -3564.8337 0 589200 -3564.8337 -3564.8337 -1.1638055e-07 -7.6117359e-07 6.9335023e-07 -2.813183e-07 -3564.8337 0 589272 -3564.8337 -3564.8337 3.6005668e-07 4.6859413e-07 1.6264212e-07 4.489338e-07 -3564.8337 0 Loop time of 2.19297 on 1 procs for 914 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 = -3564.64197199 -3564.83369707 -3564.83369707 Force two-norm initial, final = 33.6877 7.46738e-10 Force max component initial, final = 32.1479 4.95882e-10 Final line search alpha, max atom move = 1 4.95882e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6713 | 1.6713 | 1.6713 | 0.0 | 76.21 Neigh | 0.30311 | 0.30311 | 0.30311 | 0.0 | 13.82 Comm | 0.066983 | 0.066983 | 0.066983 | 0.0 | 3.05 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.1503 | | | 6.85 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: 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 = 252 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589272 -3562.536 -3562.536 10858.326 -2365.3634 2343.2109 32597.129 -3562.536 0 589300 -3562.7315 -3562.7315 273.19158 675.79808 505.337 -361.56033 -3562.7315 0 589400 -3562.7496 -3562.7496 -69.950243 274.89566 -235.39515 -249.35123 -3562.7496 0 589500 -3562.75 -3562.75 17.0216 37.673552 -9.5116495 22.902897 -3562.75 0 589600 -3562.75 -3562.75 11.854661 10.597845 16.196802 8.7693365 -3562.75 0 589700 -3562.75 -3562.75 0.71427789 0.82093704 1.4249534 -0.10305677 -3562.75 0 589800 -3562.75 -3562.75 4.7445832 3.4777314 2.3817554 8.3742628 -3562.75 0 589900 -3562.75 -3562.75 0.46362369 0.094110293 2.4990976 -1.2023368 -3562.75 0 589985 -3562.75 -3562.75 0.043351017 -0.019093316 0.092028027 0.05711834 -3562.75 0 Loop time of 2.44104 on 1 procs for 713 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 = -3562.53597203 -3562.74997972 -3562.74997972 Force two-norm initial, final = 36.1392 0.000119277 Force max component initial, final = 34.4907 9.74106e-05 Final line search alpha, max atom move = 1 9.74106e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.572 | 1.572 | 1.572 | 0.0 | 64.40 Neigh | 0.50418 | 0.50418 | 0.50418 | 0.0 | 20.65 Comm | 0.14194 | 0.14194 | 0.14194 | 0.0 | 5.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.2219 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 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 : 589985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589985 -3561.7099 -3561.7099 4976.0482 1148.6773 -1231.0661 15010.533 -3561.7099 0 590000 -3561.7498 -3561.7498 -6532.6071 -5599.9235 -3310.2945 -10687.603 -3561.7498 0 590100 -3561.7574 -3561.7574 -187.43219 -513.70144 120.94043 -169.53554 -3561.7574 0 590200 -3561.7577 -3561.7577 -31.426946 -32.84358 11.018641 -72.455898 -3561.7577 0 590300 -3561.7577 -3561.7577 -6.7079291 -25.693939 -1.3772574 6.9474093 -3561.7577 0 590400 -3561.7577 -3561.7577 -0.12342944 0.021148566 -0.48557912 0.094142248 -3561.7577 0 590500 -3561.7577 -3561.7577 0.19763933 0.40762179 0.38429755 -0.19900135 -3561.7577 0 590600 -3561.7577 -3561.7577 -0.0050783488 -0.0049246223 -0.024316711 0.014006287 -3561.7577 0 590700 -3561.7577 -3561.7577 -0.00073228399 0.0063332882 0.001683217 -0.010213357 -3561.7577 0 590800 -3561.7577 -3561.7577 -1.234586e-06 -3.4574152e-05 3.6784265e-05 -5.9138707e-06 -3561.7577 0 590893 -3561.7577 -3561.7577 1.709984e-07 2.2232884e-07 1.3908098e-07 1.5158538e-07 -3561.7577 0 Loop time of 2.26591 on 1 procs for 908 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 = -3561.70994362 -3561.75768794 -3561.75768794 Force two-norm initial, final = 16.651 3.28005e-10 Force max component initial, final = 15.8896 2.35398e-10 Final line search alpha, max atom move = 1 2.35398e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6279 | 1.6279 | 1.6279 | 0.0 | 71.84 Neigh | 0.33617 | 0.33617 | 0.33617 | 0.0 | 14.84 Comm | 0.078632 | 0.078632 | 0.078632 | 0.0 | 3.47 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.04 Other | | 0.2221 | | | 9.80 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: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 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 : 590893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590893 -3559.5305 -3559.5305 10619.891 -2512.6897 1778.9851 32593.376 -3559.5305 0 590900 -3559.6712 -3559.6712 2895.2094 2640.7071 1631.2826 4413.6387 -3559.6712 0 591000 -3559.7387 -3559.7387 307.91913 308.99492 -203.70539 818.46784 -3559.7387 0 591100 -3559.7401 -3559.7401 -47.518291 -80.162435 -17.122424 -45.270013 -3559.7401 0 591200 -3559.7401 -3559.7401 -36.01369 -4.3734661 33.094719 -136.76232 -3559.7401 0 591300 -3559.7401 -3559.7401 4.3908901 -1.7144956 7.7384421 7.1487238 -3559.7401 0 591400 -3559.7401 -3559.7401 -4.1064345 -1.740824 7.0576631 -17.636142 -3559.7401 0 591500 -3559.7401 -3559.7401 0.84197351 0.5670454 0.24585331 1.7130218 -3559.7401 0 591600 -3559.7401 -3559.7401 -0.15656582 -0.79547348 2.9005484 -2.5747723 -3559.7401 0 591688 -3559.7401 -3559.7401 -0.31753473 -0.22152591 -0.6982496 -0.032828676 -3559.7401 0 Loop time of 1.95314 on 1 procs for 795 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 = -3559.53053236 -3559.74012769 -3559.74012769 Force two-norm initial, final = 36.083 0.000818072 Force max component initial, final = 34.5097 0.000739603 Final line search alpha, max atom move = 1 0.000739603 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 66.98 Neigh | 0.43151 | 0.43151 | 0.43151 | 0.0 | 22.09 Comm | 0.063547 | 0.063547 | 0.063547 | 0.0 | 3.25 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.1489 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 309 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591688 -3557.7883 -3557.7883 9470.851 -2500.8063 1726.6495 29186.71 -3557.7883 0 591700 -3557.9241 -3557.9241 -100.26019 -722.51881 620.22318 -198.48496 -3557.9241 0 591800 -3557.9546 -3557.9546 -2729.4054 -4336.8805 -2561.4575 -1289.8782 -3557.9546 0 591900 -3557.9563 -3557.9563 15.719218 14.048206 26.310318 6.7991309 -3557.9563 0 592000 -3557.9564 -3557.9564 -7.6348676 -1.0853872 -26.74461 4.9253939 -3557.9564 0 592100 -3557.9564 -3557.9564 6.2034372 3.6636213 -0.8800508 15.826741 -3557.9564 0 592200 -3557.9564 -3557.9564 -1.0051377 0.39510411 -0.56983325 -2.840684 -3557.9564 0 592300 -3557.9564 -3557.9564 0.051990466 0.032638149 0.073520053 0.049813195 -3557.9564 0 592400 -3557.9564 -3557.9564 0.011625952 0.053851994 0.14061291 -0.15958705 -3557.9564 0 592500 -3557.9564 -3557.9564 -0.0347599 -0.011888976 -0.079861474 -0.01252925 -3557.9564 0 592580 -3557.9564 -3557.9564 -0.034592487 -0.017932346 -0.072777861 -0.013067254 -3557.9564 0 Loop time of 2.45992 on 1 procs for 892 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 = -3557.78829234 -3557.95637507 -3557.95637507 Force two-norm initial, final = 32.33 8.28374e-05 Force max component initial, final = 30.917 7.7121e-05 Final line search alpha, max atom move = 1 7.7121e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 66.60 Neigh | 0.48721 | 0.48721 | 0.48721 | 0.0 | 19.81 Comm | 0.088782 | 0.088782 | 0.088782 | 0.0 | 3.61 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.04 Other | | 0.2444 | | | 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: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 295 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 : 592580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592580 -3556.3194 -3556.3194 8169.9518 -2262.0491 1479.8291 25292.075 -3556.3194 0 592600 -3556.4295 -3556.4295 1404.3412 7368.1703 671.3185 -3826.4651 -3556.4295 0 592700 -3556.4422 -3556.4422 591.95651 1185.4565 572.19885 18.214144 -3556.4422 0 592800 -3556.4438 -3556.4438 -18.928048 -9.7682222 -14.207855 -32.808065 -3556.4438 0 592900 -3556.4438 -3556.4438 7.0651876 8.9318453 2.5837557 9.6799618 -3556.4438 0 593000 -3556.4438 -3556.4438 0.50177879 1.0593825 2.7146244 -2.2686705 -3556.4438 0 593100 -3556.4438 -3556.4438 -0.63937353 3.8629163 1.0471407 -6.8281776 -3556.4438 0 593200 -3556.4438 -3556.4438 0.18146716 0.60758372 -0.39709098 0.33390875 -3556.4438 0 593300 -3556.4438 -3556.4438 0.001183894 0.0038252405 3.4754104e-06 -0.00027703384 -3556.4438 0 593400 -3556.4438 -3556.4438 0.00044390598 0.00079273943 0.00063004357 -9.1065054e-05 -3556.4438 0 593500 -3556.4438 -3556.4438 4.5266262e-06 4.905278e-06 6.7915097e-06 1.8830909e-06 -3556.4438 0 593600 -3556.4438 -3556.4438 9.9522494e-08 1.1663421e-07 9.0106046e-08 9.1827222e-08 -3556.4438 0 593653 -3556.4438 -3556.4438 -2.0045828e-08 8.6519471e-09 3.2318715e-08 -1.0110815e-07 -3556.4438 0 Loop time of 2.37281 on 1 procs for 1073 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 = -3556.31941165 -3556.44384974 -3556.44384974 Force two-norm initial, final = 27.9904 1.27219e-10 Force max component initial, final = 26.8028 1.07146e-10 Final line search alpha, max atom move = 1 1.07146e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 69.46 Neigh | 0.47264 | 0.47264 | 0.47264 | 0.0 | 19.92 Comm | 0.072525 | 0.072525 | 0.072525 | 0.0 | 3.06 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.05 Other | | 0.1782 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 274 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593653 -3555.1286 -3555.1286 6567.994 -1981.283 1163.6344 20521.631 -3555.1286 0 593700 -3555.209 -3555.209 55.157733 -252.49216 126.31459 291.65077 -3555.209 0 593800 -3555.2121 -3555.2121 -110.01255 -59.912683 -34.143509 -235.98146 -3555.2121 0 593900 -3555.2122 -3555.2122 10.204838 -12.611095 36.155413 7.0701957 -3555.2122 0 594000 -3555.2122 -3555.2122 -1.2120447 1.1373359 0.68910485 -5.4625749 -3555.2122 0 594100 -3555.2122 -3555.2122 0.14659685 2.59436 0.786543 -2.9411124 -3555.2122 0 594200 -3555.2122 -3555.2122 0.023593541 -0.11642057 0.3729648 -0.1857636 -3555.2122 0 594300 -3555.2122 -3555.2122 -0.017836099 -0.033170048 -0.012553308 -0.0077849416 -3555.2122 0 594400 -3555.2122 -3555.2122 0.0014394553 0.0047320891 0.0054187763 -0.0058324996 -3555.2122 0 594492 -3555.2122 -3555.2122 4.2889788e-06 -9.6825395e-06 -1.086203e-05 3.3411506e-05 -3555.2122 0 Loop time of 2.34499 on 1 procs for 839 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 = -3555.12862102 -3555.21220186 -3555.21220186 Force two-norm initial, final = 22.7273 9.2028e-08 Force max component initial, final = 21.7556 3.54203e-08 Final line search alpha, max atom move = 1 3.54203e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 69.57 Neigh | 0.37662 | 0.37662 | 0.37662 | 0.0 | 16.06 Comm | 0.090074 | 0.090074 | 0.090074 | 0.0 | 3.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.2457 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 594492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594492 -3554.2109 -3554.2109 5045.7427 -1582.3476 870.06019 15849.515 -3554.2109 0 594500 -3554.2442 -3554.2442 -2809.2917 -2567.4853 -6118.6643 258.27442 -3554.2442 0 594600 -3554.2607 -3554.2607 -888.75699 -184.76241 -1166.9021 -1314.6065 -3554.2607 0 594700 -3554.2613 -3554.2613 -25.269941 -30.454757 -27.681263 -17.673804 -3554.2613 0 594800 -3554.2613 -3554.2613 4.4579744 7.1201347 5.3878965 0.865892 -3554.2613 0 594900 -3554.2613 -3554.2613 0.17251012 0.23184482 0.7479275 -0.46224195 -3554.2613 0 594950 -3554.2613 -3554.2613 0.12194305 0.10673265 0.040747319 0.21834919 -3554.2613 0 Loop time of 1.68678 on 1 procs for 458 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 = -3554.2108633 -3554.26129494 -3554.26129494 Force two-norm initial, final = 17.5522 0.000278027 Force max component initial, final = 16.8077 0.000231549 Final line search alpha, max atom move = 1 0.000231549 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 63.42 Neigh | 0.39751 | 0.39751 | 0.39751 | 0.0 | 23.57 Comm | 0.097385 | 0.097385 | 0.097385 | 0.0 | 5.77 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.03 Other | | 0.1214 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594950 -3553.5616 -3553.5616 3471.9304 -1357.5656 608.43502 11164.922 -3553.5616 0 595000 -3553.586 -3553.586 313.05011 -396.42526 256.33712 1079.2385 -3553.586 0 595100 -3553.587 -3553.587 -17.096395 -81.476667 0.66139093 29.526092 -3553.587 0 595200 -3553.5871 -3553.5871 -15.140936 -1.7981964 -18.720667 -24.903944 -3553.5871 0 595300 -3553.5871 -3553.5871 12.464446 37.164984 -4.0725721 4.3009245 -3553.5871 0 595400 -3553.5871 -3553.5871 -0.67361919 -0.098451501 -0.84015304 -1.082253 -3553.5871 0 595500 -3553.5871 -3553.5871 -0.2056775 -0.71303375 0.25963238 -0.16363114 -3553.5871 0 595600 -3553.5871 -3553.5871 -0.29097178 -0.23725061 -0.17410034 -0.46156438 -3553.5871 0 595700 -3553.5871 -3553.5871 -0.11349311 -0.20047994 -0.3439885 0.20398911 -3553.5871 0 595800 -3553.5871 -3553.5871 -0.00480741 -0.008617862 0.00011955933 -0.0059239273 -3553.5871 0 595900 -3553.5871 -3553.5871 -9.2318987e-05 -8.6092343e-05 -0.00021591727 2.5052652e-05 -3553.5871 0 596000 -3553.5871 -3553.5871 1.8266429e-05 1.6185147e-05 1.9238206e-05 1.9375935e-05 -3553.5871 0 596061 -3553.5871 -3553.5871 -8.1672129e-06 -8.4925523e-06 -9.5081812e-06 -6.5009051e-06 -3553.5871 0 Loop time of 2.65172 on 1 procs for 1111 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 = -3553.56164919 -3553.58710021 -3553.58710021 Force two-norm initial, final = 12.3912 1.53131e-08 Force max component initial, final = 11.8428 1.00871e-08 Final line search alpha, max atom move = 1 1.00871e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1163 | 2.1163 | 2.1163 | 0.0 | 79.81 Neigh | 0.22504 | 0.22504 | 0.22504 | 0.0 | 8.49 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 3.87 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.04 Other | | 0.2064 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 172 Dangerous builds = 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 : 596061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596061 -3553.175 -3553.175 2242.8807 -520.61352 430.88544 6818.3701 -3553.175 0 596100 -3553.1838 -3553.1838 207.19399 318.63858 -117.88463 420.82802 -3553.1838 0 596200 -3553.1843 -3553.1843 -29.952382 -55.535412 12.066764 -46.388498 -3553.1843 0 596300 -3553.1843 -3553.1843 -9.7084057 -1.8310886 -20.58108 -6.7130485 -3553.1843 0 596400 -3553.1843 -3553.1843 1.7761521 0.91959641 5.7166159 -1.3077559 -3553.1843 0 596500 -3553.1843 -3553.1843 0.36969024 0.23987572 0.48717127 0.38202374 -3553.1843 0 596600 -3553.1843 -3553.1843 -0.0443812 -0.089187697 -0.085991449 0.042035544 -3553.1843 0 596700 -3553.1843 -3553.1843 -0.017408855 -0.029826712 0.058992954 -0.081392809 -3553.1843 0 596800 -3553.1843 -3553.1843 -0.088228442 -0.063149504 -0.098289253 -0.10324657 -3553.1843 0 596900 -3553.1843 -3553.1843 -0.00046100872 -0.00041887513 -0.00047468443 -0.00048946662 -3553.1843 0 597000 -3553.1843 -3553.1843 -1.3597384e-05 1.5553547e-05 -4.4627219e-05 -1.1718479e-05 -3553.1843 0 597030 -3553.1843 -3553.1843 -1.1051351e-06 1.2422042e-06 -4.3641112e-06 -1.9349813e-07 -3553.1843 0 Loop time of 2.02733 on 1 procs for 969 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 = -3553.17498346 -3553.18433511 -3553.18433511 Force two-norm initial, final = 7.5274 8.57607e-09 Force max component initial, final = 7.23361 4.63036e-09 Final line search alpha, max atom move = 1 4.63036e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 73.86 Neigh | 0.26249 | 0.26249 | 0.26249 | 0.0 | 12.95 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 5.39 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.05 Other | | 0.1569 | | | 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: 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 = 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 : 597030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597030 -3553.0479 -3553.0479 730.50596 -168.00939 128.50175 2231.0255 -3553.0479 0 597100 -3553.0489 -3553.0489 0.098893005 -4.2478365 -8.7078712 13.252387 -3553.0489 0 597200 -3553.0489 -3553.0489 12.19748 16.117209 -4.3374972 24.812729 -3553.0489 0 597300 -3553.0489 -3553.0489 0.71601339 0.35800202 1.042001 0.74803711 -3553.0489 0 597400 -3553.0489 -3553.0489 0.30135652 1.6396227 -0.10653705 -0.62901606 -3553.0489 0 597500 -3553.0489 -3553.0489 -0.11994585 -0.35880955 0.049898487 -0.050926484 -3553.0489 0 597600 -3553.0489 -3553.0489 0.0072770895 0.0053536065 0.01032863 0.0061490318 -3553.0489 0 597700 -3553.0489 -3553.0489 -0.0011247406 -8.8766882e-05 -0.002208052 -0.001077403 -3553.0489 0 597800 -3553.0489 -3553.0489 -8.8062947e-07 2.9849565e-05 2.8651646e-05 -6.11431e-05 -3553.0489 0 597891 -3553.0489 -3553.0489 8.2039948e-08 1.3020358e-07 9.1092074e-08 2.4824186e-08 -3553.0489 0 Loop time of 2.0452 on 1 procs for 861 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.04788166 -3553.04893064 -3553.04893064 Force two-norm initial, final = 2.46555 2.09118e-10 Force max component initial, final = 2.36716 1.38154e-10 Final line search alpha, max atom move = 1 1.38154e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 79.26 Neigh | 0.15116 | 0.15116 | 0.15116 | 0.0 | 7.39 Comm | 0.086457 | 0.086457 | 0.086457 | 0.0 | 4.23 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.05 Other | | 0.1855 | | | 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: 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 = 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 : 597891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597891 -3553.1794 -3553.1794 -661.48446 239.80483 -84.10668 -2140.1515 -3553.1794 0 597900 -3553.18 -3553.18 340.26922 7.510193 727.00156 286.29589 -3553.18 0 598000 -3553.1803 -3553.1803 0.047531625 4.6776997 -0.96383225 -3.5712726 -3553.1803 0 598100 -3553.1803 -3553.1803 3.1703015 5.2284313 3.3102635 0.97220957 -3553.1803 0 598200 -3553.1803 -3553.1803 -1.2070084 4.5256501 -2.5459118 -5.6007637 -3553.1803 0 598285 -3553.1803 -3553.1803 0.95217456 1.3814483 1.0160265 0.45904885 -3553.1803 0 Loop time of 0.875793 on 1 procs for 394 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 = -3553.17936327 -3553.180301 -3553.180301 Force two-norm initial, final = 2.36579 0.00188856 Force max component initial, final = 2.27083 0.00146574 Final line search alpha, max atom move = 1 0.00146574 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6058 | 0.6058 | 0.6058 | 0.0 | 69.17 Neigh | 0.1806 | 0.1806 | 0.1806 | 0.0 | 20.62 Comm | 0.029274 | 0.029274 | 0.029274 | 0.0 | 3.34 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.05 Other | | 0.0596 | | | 6.81 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 598285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598285 -3553.5702 -3553.5702 -1991.1298 658.21753 -345.23531 -6286.3715 -3553.5702 0 598300 -3553.5773 -3553.5773 -156.32668 -1432.1089 -575.86682 1538.9957 -3553.5773 0 598400 -3553.5788 -3553.5788 -9.2437185 -55.288043 32.84778 -5.2908932 -3553.5788 0 598500 -3553.5788 -3553.5788 -3.7061773 -7.131629 -1.8714618 -2.1154409 -3553.5788 0 598600 -3553.5788 -3553.5788 -1.3756317 -0.29351158 0.74805236 -4.5814358 -3553.5788 0 598700 -3553.5788 -3553.5788 0.44241905 -0.98612895 0.60321563 1.7101705 -3553.5788 0 598800 -3553.5788 -3553.5788 0.27956404 -0.075870745 0.92295449 -0.0083916357 -3553.5788 0 598900 -3553.5788 -3553.5788 0.14385484 0.3411392 -0.10952981 0.19995514 -3553.5788 0 599000 -3553.5788 -3553.5788 -0.56565189 -1.9600241 -2.0267701 2.2898385 -3553.5788 0 599100 -3553.5788 -3553.5788 -0.011632517 0.043551062 0.011009021 -0.089457635 -3553.5788 0 599200 -3553.5788 -3553.5788 0.00060499624 -0.0066213641 -0.0028329228 0.011269276 -3553.5788 0 599300 -3553.5788 -3553.5788 0.0019240416 0.005660384 0.001385183 -0.0012734423 -3553.5788 0 599400 -3553.5788 -3553.5788 -3.6301209e-06 0.00017437771 -7.8813173e-05 -0.0001064549 -3553.5788 0 599500 -3553.5788 -3553.5788 3.7600847e-07 3.2153047e-07 8.8764697e-07 -8.1152036e-08 -3553.5788 0 599550 -3553.5788 -3553.5788 1.3240678e-09 5.9565953e-08 -4.1057011e-08 -1.4536739e-08 -3553.5788 0 Loop time of 4.2135 on 1 procs for 1265 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.57023321 -3553.57883642 -3553.57883642 Force two-norm initial, final = 6.96153 1.4853e-10 Force max component initial, final = 6.66998 6.31936e-11 Final line search alpha, max atom move = 1 6.31936e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3435 | 3.3435 | 3.3435 | 0.0 | 79.35 Neigh | 0.28192 | 0.28192 | 0.28192 | 0.0 | 6.69 Comm | 0.099355 | 0.099355 | 0.099355 | 0.0 | 2.36 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.04 Other | | 0.4868 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 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 : 599550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599550 -3554.2232 -3554.2232 -3266.0468 1136.9897 -571.23444 -10363.896 -3554.2232 0 599600 -3554.246 -3554.246 811.59188 372.97152 737.00442 1324.7997 -3554.246 0 599700 -3554.2471 -3554.2471 -18.526645 -128.9023 83.528102 -10.205736 -3554.2471 0 599800 -3554.2471 -3554.2471 -7.7174502 0.54841471 -18.710771 -4.9899947 -3554.2471 0 599900 -3554.2471 -3554.2471 -6.2397591 -13.21268 -7.3366255 1.8300288 -3554.2471 0 600000 -3554.2471 -3554.2471 -1.0612553 -1.0853234 -0.95764581 -1.1407967 -3554.2471 0 600100 -3554.2471 -3554.2471 -0.12344445 0.21420122 -0.86002003 0.27548548 -3554.2471 0 600200 -3554.2471 -3554.2471 -0.0080805956 0.075976137 -0.064224887 -0.035993037 -3554.2471 0 600300 -3554.2471 -3554.2471 0.00029320261 -0.0017767398 0.000109089 0.0025472587 -3554.2471 0 600400 -3554.2471 -3554.2471 7.5000952e-07 4.5985422e-05 6.0411976e-06 -4.9776591e-05 -3554.2471 0 600500 -3554.2471 -3554.2471 -7.3258829e-07 -5.070971e-07 -8.0695428e-07 -8.8371348e-07 -3554.2471 0 600579 -3554.2471 -3554.2471 4.8327968e-08 6.6624955e-08 3.7421463e-08 4.0937485e-08 -3554.2471 0 Loop time of 3.48219 on 1 procs for 1029 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 = -3554.22322262 -3554.24709033 -3554.24709033 Force two-norm initial, final = 11.4841 1.4464e-10 Force max component initial, final = 10.9952 7.06696e-11 Final line search alpha, max atom move = 1 7.06696e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6719 | 2.6719 | 2.6719 | 0.0 | 76.73 Neigh | 0.32252 | 0.32252 | 0.32252 | 0.0 | 9.26 Comm | 0.14471 | 0.14471 | 0.14471 | 0.0 | 4.16 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.04 Other | | 0.3416 | | | 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: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 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 : 600579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600579 -3555.1442 -3555.1442 -4568.9246 1391.1843 -771.01193 -14326.946 -3555.1442 0 600600 -3555.1839 -3555.1839 -948.12722 1657.2808 -830.2793 -3671.3831 -3555.1839 0 600700 -3555.1907 -3555.1907 -199.66158 -163.97694 -27.002971 -408.00483 -3555.1907 0 600800 -3555.1908 -3555.1908 -2.6304782 0.82079087 -4.407754 -4.3044715 -3555.1908 0 600900 -3555.1908 -3555.1908 -20.626864 4.9305227 1.0359214 -67.847036 -3555.1908 0 601000 -3555.1908 -3555.1908 0.76561002 0.61336302 1.3237542 0.35971289 -3555.1908 0 601100 -3555.1908 -3555.1908 -0.10363852 -0.15661506 -0.19239708 0.038096584 -3555.1908 0 601200 -3555.1908 -3555.1908 0.085203413 -0.033298832 0.30808654 -0.019177469 -3555.1908 0 601300 -3555.1908 -3555.1908 -0.12005519 -0.13264369 -0.20373315 -0.023788727 -3555.1908 0 601315 -3555.1908 -3555.1908 -0.042427144 -0.091564734 0.0075370028 -0.043253701 -3555.1908 0 Loop time of 1.74736 on 1 procs for 736 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 = -3555.14421774 -3555.19079295 -3555.19079295 Force two-norm initial, final = 15.858 0.000110544 Force max component initial, final = 15.197 9.70992e-05 Final line search alpha, max atom move = 1 9.70992e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 65.58 Neigh | 0.40901 | 0.40901 | 0.40901 | 0.0 | 23.41 Comm | 0.059661 | 0.059661 | 0.059661 | 0.0 | 3.41 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.05 Other | | 0.1316 | | | 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: 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 = 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 : 601315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601315 -3556.3391 -3556.3391 -5893.4552 1667.1508 -1104.9224 -18242.594 -3556.3391 0 601400 -3556.4141 -3556.4141 388.56881 1201.6796 -391.48172 355.50857 -3556.4141 0 601500 -3556.4156 -3556.4156 -78.064697 -34.534273 -115.69135 -83.968468 -3556.4156 0 601600 -3556.4156 -3556.4156 -1.6214348 -3.8881851 -3.6446603 2.6685409 -3556.4156 0 601700 -3556.4157 -3556.4157 0.11584013 1.6847877 -1.4112447 0.073977347 -3556.4157 0 601800 -3556.4157 -3556.4157 0.11201526 0.13351923 0.12844198 0.074084565 -3556.4157 0 601900 -3556.4157 -3556.4157 0.01301704 0.027261059 -0.0054108376 0.017200898 -3556.4157 0 602000 -3556.4157 -3556.4157 0.0059867444 0.0072465106 0.01218025 -0.0014665273 -3556.4157 0 602100 -3556.4157 -3556.4157 3.6558572e-06 4.9694817e-05 2.2946673e-05 -6.1673918e-05 -3556.4157 0 602129 -3556.4157 -3556.4157 -1.3711956e-06 2.6780742e-05 -3.4104622e-05 3.2102933e-06 -3556.4157 0 Loop time of 2.46645 on 1 procs for 814 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 = -3556.33914277 -3556.41565729 -3556.41565729 Force two-norm initial, final = 20.1849 4.63431e-08 Force max component initial, final = 19.3457 3.61568e-08 Final line search alpha, max atom move = 1 3.61568e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7497 | 1.7497 | 1.7497 | 0.0 | 70.94 Neigh | 0.34298 | 0.34298 | 0.34298 | 0.0 | 13.91 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 4.38 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.04 Other | | 0.2645 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 250 Dangerous builds = 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 : 602129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602129 -3557.8102 -3557.8102 -7053.1637 1803.8854 -1251.4901 -21711.886 -3557.8102 0 602200 -3557.9204 -3557.9204 -97.911617 -673.04754 743.69349 -364.3808 -3557.9204 0 602300 -3557.9221 -3557.9221 14.356088 77.35072 113.37453 -147.65699 -3557.9221 0 602400 -3557.9222 -3557.9222 21.769493 26.080268 36.525955 2.7022568 -3557.9222 0 602500 -3557.9222 -3557.9222 -1.3137015 1.1663184 2.842332 -7.9497549 -3557.9222 0 602600 -3557.9222 -3557.9222 0.54149531 0.33291703 -0.13098319 1.4225521 -3557.9222 0 602700 -3557.9222 -3557.9222 -0.033045652 0.13007791 0.10513183 -0.33434669 -3557.9222 0 602800 -3557.9222 -3557.9222 0.0068066721 0.019216195 -0.034830478 0.036034299 -3557.9222 0 602900 -3557.9222 -3557.9222 0.00012406547 0.00034019996 -9.107905e-05 0.0001230755 -3557.9222 0 603000 -3557.9222 -3557.9222 -3.92527e-07 5.769348e-09 2.3489305e-06 -3.5322808e-06 -3557.9222 0 603089 -3557.9222 -3557.9222 2.5257304e-07 -1.1866518e-07 1.4104526e-07 7.3533904e-07 -3557.9222 0 Loop time of 3.31254 on 1 procs for 960 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 = -3557.81021048 -3557.92218071 -3557.92218071 Force two-norm initial, final = 24.0175 8.14401e-10 Force max component initial, final = 23.0176 7.7957e-10 Final line search alpha, max atom move = 1 7.7957e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4896 | 2.4896 | 2.4896 | 0.0 | 75.16 Neigh | 0.45503 | 0.45503 | 0.45503 | 0.0 | 13.74 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 3.28 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.2578 | | | 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: 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 = 274 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 : 603089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603089 -3559.5493 -3559.5493 -8108.7771 1955.5743 -1452.3129 -24829.593 -3559.5493 0 603100 -3559.6671 -3559.6671 -2729.6092 491.957 -7411.5421 -1269.2424 -3559.6671 0 603200 -3559.6974 -3559.6974 622.43263 1731.7741 -360.94857 496.47238 -3559.6974 0 603300 -3559.6986 -3559.6986 8.4143606 6.8216704 8.3636288 10.057783 -3559.6986 0 603400 -3559.6986 -3559.6986 -3.876097 -2.4614582 4.3386629 -13.505496 -3559.6986 0 603500 -3559.6986 -3559.6986 -2.9752939 -9.9904257 -1.6620527 2.7265966 -3559.6986 0 603600 -3559.6986 -3559.6986 0.00020550358 0.0029393647 -0.018130567 0.015807713 -3559.6986 0 603700 -3559.6986 -3559.6986 0.002820649 -0.0150343 0.024189912 -0.00069366502 -3559.6986 0 603800 -3559.6986 -3559.6986 -7.9476167e-05 -9.0610623e-05 -9.1563005e-05 -5.6254872e-05 -3559.6986 0 603809 -3559.6986 -3559.6986 0.00023201296 0.000107797 0.0003517032 0.00023653867 -3559.6986 0 Loop time of 2.35466 on 1 procs for 720 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 = -3559.54927206 -3559.69858678 -3559.69858678 Force two-norm initial, final = 27.47 4.67136e-07 Force max component initial, final = 26.3129 3.72576e-07 Final line search alpha, max atom move = 1 3.72576e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 66.49 Neigh | 0.45887 | 0.45887 | 0.45887 | 0.0 | 19.49 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 4.50 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.03 Other | | 0.223 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 272 Dangerous builds = 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 : 603809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603809 -3561.5224 -3561.5224 -9120.1778 1806.4585 -1601.1495 -27565.842 -3561.5224 0 603900 -3561.7055 -3561.7055 -380.36643 -300.89556 -119.85307 -720.35066 -3561.7055 0 604000 -3561.7075 -3561.7075 -16.419247 -8.4471622 -33.079801 -7.730779 -3561.7075 0 604100 -3561.7076 -3561.7076 5.0252151 5.0632443 1.8550196 8.1573815 -3561.7076 0 604200 -3561.7076 -3561.7076 -19.403113 -20.369719 -11.246924 -26.592696 -3561.7076 0 604300 -3561.7076 -3561.7076 1.2385621 0.9095143 1.2084661 1.5977059 -3561.7076 0 604400 -3561.7076 -3561.7076 0.064095104 0.3172858 0.021453502 -0.14645399 -3561.7076 0 604500 -3561.7076 -3561.7076 0.05114242 0.19183616 -0.19895623 0.16054733 -3561.7076 0 604600 -3561.7076 -3561.7076 0.41951515 0.17731819 0.28977455 0.79145271 -3561.7076 0 604700 -3561.7076 -3561.7076 -0.0041009415 -0.0044825157 0.00072790005 -0.0085482089 -3561.7076 0 604800 -3561.7076 -3561.7076 0.0022315299 0.0033530115 -0.0012811925 0.0046227705 -3561.7076 0 604900 -3561.7076 -3561.7076 -0.00010299348 -0.00033946119 -0.00035245361 0.00038293435 -3561.7076 0 605000 -3561.7076 -3561.7076 -6.5791184e-08 2.873374e-08 -4.9207934e-07 2.6597205e-07 -3561.7076 0 605052 -3561.7076 -3561.7076 -2.1121738e-08 1.2546836e-07 -2.5154507e-09 -1.8631812e-07 -3561.7076 0 Loop time of 3.41823 on 1 procs for 1243 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 = -3561.52238805 -3561.70757096 -3561.70757096 Force two-norm initial, final = 30.4588 2.61859e-10 Force max component initial, final = 29.2004 1.97373e-10 Final line search alpha, max atom move = 1 1.97373e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4207 | 2.4207 | 2.4207 | 0.0 | 70.82 Neigh | 0.55468 | 0.55468 | 0.55468 | 0.0 | 16.23 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 3.28 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.04 Other | | 0.3291 | | | 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: 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 = 300 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 : 605052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605052 -3563.6603 -3563.6603 -9335.637 1744.6429 -1455.3608 -28296.193 -3563.6603 0 605100 -3563.8549 -3563.8549 277.01775 -279.36317 -480.6726 1591.089 -3563.8549 0 605200 -3563.8649 -3563.8649 67.503467 101.86915 -34.60078 135.24203 -3563.8649 0 605300 -3563.865 -3563.865 19.929306 35.773851 -15.305734 39.3198 -3563.865 0 605400 -3563.865 -3563.865 -21.889163 5.408947 -43.999252 -27.077183 -3563.865 0 605500 -3563.865 -3563.865 -0.28146688 3.3226313 -3.3273752 -0.83965672 -3563.865 0 605600 -3563.865 -3563.865 0.85734958 0.41772887 2.8500115 -0.6956916 -3563.865 0 605700 -3563.865 -3563.865 0.02043158 0.0038244287 0.066348107 -0.0088777946 -3563.865 0 605800 -3563.865 -3563.865 2.6677126e-05 0.00069521697 -0.00056790873 -4.7276865e-05 -3563.865 0 605900 -3563.865 -3563.865 -9.7354756e-09 4.1977293e-08 -1.0339988e-08 -6.0843732e-08 -3563.865 0 605959 -3563.865 -3563.865 -3.1963151e-07 -4.2186371e-07 -2.241041e-07 -3.1292672e-07 -3563.865 0 Loop time of 3.44076 on 1 procs for 907 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 = -3563.66027261 -3563.86504455 -3563.86504455 Force two-norm initial, final = 31.3049 6.1102e-10 Force max component initial, final = 29.9601 4.46409e-10 Final line search alpha, max atom move = 1 4.46409e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3626 | 2.3626 | 2.3626 | 0.0 | 68.66 Neigh | 0.60019 | 0.60019 | 0.60019 | 0.0 | 17.44 Comm | 0.10781 | 0.10781 | 0.10781 | 0.0 | 3.13 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.03 Other | | 0.3689 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 605959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605959 -3565.819 -3565.819 -9308.1356 1170.0594 -1257.1486 -27837.318 -3565.819 0 606000 -3566.0075 -3566.0075 3406.3756 2636.8806 5554.4541 2027.7919 -3566.0075 0 606100 -3566.0178 -3566.0178 -18.473044 -37.161269 177.90187 -196.15974 -3566.0178 0 606200 -3566.0179 -3566.0179 31.04136 104.41656 -12.252674 0.96018764 -3566.0179 0 606300 -3566.0179 -3566.0179 1.1726104 -4.178021 5.3134711 2.3823811 -3566.0179 0 606400 -3566.0179 -3566.0179 -2.3740699 -4.1220842 0.85531449 -3.85544 -3566.0179 0 606500 -3566.0179 -3566.0179 1.4098121 2.5931594 0.13037807 1.505899 -3566.0179 0 606600 -3566.0179 -3566.0179 0.026598869 1.8667489 -2.3741132 0.58716089 -3566.0179 0 606700 -3566.0179 -3566.0179 -0.0061835276 0.0044040593 -0.032896861 0.0099422187 -3566.0179 0 606800 -3566.0179 -3566.0179 0.015271288 0.0099302502 0.020694021 0.015189593 -3566.0179 0 606900 -3566.0179 -3566.0179 -0.002869515 0.001403812 -0.0083033337 -0.0017090233 -3566.0179 0 607000 -3566.0179 -3566.0179 0.00012412327 -0.0010231053 0.0017729286 -0.00037745346 -3566.0179 0 607100 -3566.0179 -3566.0179 -2.6851023e-06 -3.8106639e-06 -1.4256827e-06 -2.8189603e-06 -3566.0179 0 607121 -3566.0179 -3566.0179 7.0464785e-07 -2.7955313e-06 3.4939613e-06 1.4155135e-06 -3566.0179 0 Loop time of 3.17405 on 1 procs for 1162 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 = -3565.81900753 -3566.01790804 -3566.01790804 Force two-norm initial, final = 30.7621 5.09536e-09 Force max component initial, final = 29.4605 3.69625e-09 Final line search alpha, max atom move = 1 3.69625e-09 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1001 | 2.1001 | 2.1001 | 0.0 | 66.16 Neigh | 0.54648 | 0.54648 | 0.54648 | 0.0 | 17.22 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 4.21 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.04 Other | | 0.3923 | | | 12.36 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: 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 = 272 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 : 607121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607121 -3567.7677 -3567.7677 -8270.0894 454.64686 -834.23067 -24430.684 -3567.7677 0 607200 -3567.9183 -3567.9183 -408.05167 -120.70806 -610.87913 -492.56782 -3567.9183 0 607300 -3567.9214 -3567.9214 -60.859017 -1.9285195 -108.76713 -71.881399 -3567.9214 0 607400 -3567.9214 -3567.9214 -25.493012 69.963382 -112.84007 -33.602345 -3567.9214 0 607500 -3567.9214 -3567.9214 -9.6051228 -42.658785 15.84568 -2.0022633 -3567.9214 0 607600 -3567.9214 -3567.9214 1.7424157 4.5348546 1.4178303 -0.72543782 -3567.9214 0 607700 -3567.9214 -3567.9214 -0.89482718 -0.96512482 -1.5431945 -0.17616223 -3567.9214 0 607800 -3567.9214 -3567.9214 0.18108462 0.24958387 0.54895368 -0.25528368 -3567.9214 0 607900 -3567.9214 -3567.9214 -0.0050919938 0.008003478 0.017079799 -0.040359258 -3567.9214 0 608000 -3567.9214 -3567.9214 -0.00078258506 -0.0010259227 -0.00059468186 -0.00072715062 -3567.9214 0 608100 -3567.9214 -3567.9214 -1.5242443e-06 -5.3072693e-08 -1.4067892e-06 -3.1128711e-06 -3567.9214 0 608200 -3567.9214 -3567.9214 5.5706284e-07 1.2844261e-06 6.3869639e-07 -2.5193399e-07 -3567.9214 0 608206 -3567.9214 -3567.9214 1.4217862e-07 1.0191747e-07 1.7338811e-07 1.5123028e-07 -3567.9214 0 Loop time of 3.17155 on 1 procs for 1085 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 = -3567.76773632 -3567.92142129 -3567.92142129 Force two-norm initial, final = 26.9813 3.08807e-10 Force max component initial, final = 25.8435 1.83353e-10 Final line search alpha, max atom move = 1 1.83353e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2465 | 2.2465 | 2.2465 | 0.0 | 70.83 Neigh | 0.55215 | 0.55215 | 0.55215 | 0.0 | 17.41 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 3.73 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.04 Other | | 0.253 | | | 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: 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 = 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 : 608206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608206 -3569.1876 -3569.1876 -5907.7454 -314.36289 -143.84585 -17265.027 -3569.1876 0 608300 -3569.2628 -3569.2628 531.55912 471.04114 76.20238 1047.4339 -3569.2628 0 608400 -3569.2636 -3569.2636 -39.641024 -45.833172 -28.91992 -44.169978 -3569.2636 0 608500 -3569.2636 -3569.2636 7.9123254 -13.041924 25.77652 11.00238 -3569.2636 0 608600 -3569.2636 -3569.2636 0.1196564 -0.71113078 -0.17770269 1.2478027 -3569.2636 0 608700 -3569.2636 -3569.2636 0.012413737 0.019056585 0.030828869 -0.012644245 -3569.2636 0 608800 -3569.2636 -3569.2636 -0.0065890305 -0.01780643 0.015750963 -0.017711624 -3569.2636 0 608891 -3569.2636 -3569.2636 -0.0019657031 -0.025410519 0.034863947 -0.015350538 -3569.2636 0 Loop time of 1.3888 on 1 procs for 685 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 = -3569.18763612 -3569.26358542 -3569.26358542 Force two-norm initial, final = 19.0731 5.86488e-05 Force max component initial, final = 18.2565 3.68572e-05 Final line search alpha, max atom move = 1 3.68572e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9696 | 0.9696 | 0.9696 | 0.0 | 69.82 Neigh | 0.257 | 0.257 | 0.257 | 0.0 | 18.51 Comm | 0.051764 | 0.051764 | 0.051764 | 0.0 | 3.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.1095 | | | 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: 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 = 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 : 608891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608891 -3569.7575 -3569.7575 -2345.8435 -1346.2631 921.88314 -6613.1505 -3569.7575 0 608900 -3569.7658 -3569.7658 -419.04633 565.41755 2903.7361 -4726.2926 -3569.7658 0 609000 -3569.7683 -3569.7683 -50.668601 80.391765 -35.816957 -196.58061 -3569.7683 0 609100 -3569.7683 -3569.7683 2.5256163 -4.0519366 -4.4405597 16.069345 -3569.7683 0 609200 -3569.7683 -3569.7683 -0.49463283 -0.77588681 -0.7126725 0.0046608273 -3569.7683 0 609300 -3569.7683 -3569.7683 -4.2409913 -1.0729754 -3.7024218 -7.9475768 -3569.7683 0 609400 -3569.7683 -3569.7683 0.066596041 0.081293185 0.12653819 -0.0080432533 -3569.7683 0 609500 -3569.7683 -3569.7683 0.0058304776 0.09355506 -0.039889905 -0.036173722 -3569.7683 0 609542 -3569.7683 -3569.7683 -2.2483068e-05 0.0093996267 -0.016538303 0.0070712274 -3569.7683 0 Loop time of 2.11642 on 1 procs for 651 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 = -3569.75754254 -3569.76832903 -3569.76832903 Force two-norm initial, final = 7.50836 2.30421e-05 Force max component initial, final = 6.99112 1.74814e-05 Final line search alpha, max atom move = 1 1.74814e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 68.22 Neigh | 0.39474 | 0.39474 | 0.39474 | 0.0 | 18.65 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 5.37 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.1635 | | | 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: 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 = 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 : 609542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609542 -3569.3376 -3569.3376 1854.2219 -2338.9589 2131.4727 5770.1519 -3569.3376 0 609600 -3569.3455 -3569.3455 7.5231282 81.477618 -87.117948 28.209715 -3569.3455 0 609700 -3569.3458 -3569.3458 0.21138751 -8.5938294 8.0982542 1.1297376 -3569.3458 0 609800 -3569.3458 -3569.3458 -5.8887646 18.258029 -14.966892 -20.957431 -3569.3458 0 609900 -3569.3458 -3569.3458 0.356224 1.9366839 -0.36506198 -0.50294994 -3569.3458 0 610000 -3569.3458 -3569.3458 -0.65893216 -1.6084225 0.0078789922 -0.37625294 -3569.3458 0 610044 -3569.3458 -3569.3458 -0.43980214 -0.16898982 -0.66431869 -0.48609792 -3569.3458 0 Loop time of 2.13414 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 = -3569.33755725 -3569.34579026 -3569.34579026 Force two-norm initial, final = 7.20592 0.00114922 Force max component initial, final = 6.09935 0.000702229 Final line search alpha, max atom move = 1 0.000702229 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 61.88 Neigh | 0.5018 | 0.5018 | 0.5018 | 0.0 | 23.51 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 5.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.03 Other | | 0.2034 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 196 Dangerous builds = 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 : 610044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610044 -3568.0889 -3568.0889 5703.2819 -3085.3024 3221.3459 16973.802 -3568.0889 0 610100 -3568.1512 -3568.1512 -243.08276 -741.75023 -455.47667 467.97863 -3568.1512 0 610200 -3568.1541 -3568.1541 -87.387416 -135.35226 -56.764911 -70.045074 -3568.1541 0 610300 -3568.1541 -3568.1541 -42.699545 -42.722656 -64.871947 -20.504032 -3568.1541 0 610400 -3568.1541 -3568.1541 1.6712228 3.4898129 2.8659371 -1.3420817 -3568.1541 0 610500 -3568.1541 -3568.1541 0.22844829 0.33225086 0.11659347 0.23650056 -3568.1541 0 610600 -3568.1541 -3568.1541 -0.089952686 -0.16236392 0.23127919 -0.33877333 -3568.1541 0 610700 -3568.1541 -3568.1541 -0.0019454497 -0.1306567 0.024601447 0.1002189 -3568.1541 0 610800 -3568.1541 -3568.1541 -0.019269488 -0.02201336 -0.037510555 0.0017154519 -3568.1541 0 610862 -3568.1541 -3568.1541 0.00051853375 0.00046879147 0.00050600786 0.00058080192 -3568.1541 0 Loop time of 2.4433 on 1 procs for 818 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 = -3568.08886119 -3568.1541361 -3568.1541361 Force two-norm initial, final = 19.347 1.87827e-06 Force max component initial, final = 17.9436 6.13947e-07 Final line search alpha, max atom move = 1 6.13947e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8017 | 1.8017 | 1.8017 | 0.0 | 73.74 Neigh | 0.35171 | 0.35171 | 0.35171 | 0.0 | 14.40 Comm | 0.069084 | 0.069084 | 0.069084 | 0.0 | 2.83 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.04 Other | | 0.2196 | | | 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: 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 = 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 : 610862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610862 -3566.3571 -3566.3571 8461.977 -3274.7265 3693.8599 24966.798 -3566.3571 0 610900 -3566.4806 -3566.4806 -93.575787 -815.76235 -80.018887 615.05387 -3566.4806 0 611000 -3566.4882 -3566.4882 -3.8616991 -38.20194 30.144967 -3.5281248 -3566.4882 0 611100 -3566.4884 -3566.4884 -87.80083 -24.033048 -202.72863 -36.640812 -3566.4884 0 611200 -3566.4884 -3566.4884 5.4243568 3.6509259 19.270014 -6.6478693 -3566.4884 0 611300 -3566.4884 -3566.4884 -2.9433561 -4.2046993 -3.234435 -1.3909339 -3566.4884 0 611400 -3566.4884 -3566.4884 -0.54667088 -0.56371433 -0.8460352 -0.23026312 -3566.4884 0 611500 -3566.4884 -3566.4884 0.01044267 -0.064521318 0.058227829 0.037621499 -3566.4884 0 611600 -3566.4884 -3566.4884 0.084415292 0.039069119 -0.092581205 0.30675796 -3566.4884 0 611700 -3566.4884 -3566.4884 4.4983394e-05 -9.6761469e-05 0.00016272144 6.8990212e-05 -3566.4884 0 611800 -3566.4884 -3566.4884 3.017826e-06 8.9295933e-07 1.7532407e-05 -9.3718882e-06 -3566.4884 0 611857 -3566.4884 -3566.4884 4.9826811e-08 3.8043291e-08 -2.5079105e-07 3.6222819e-07 -3566.4884 0 Loop time of 2.59314 on 1 procs for 995 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 = -3566.35705986 -3566.48842817 -3566.48842817 Force two-norm initial, final = 28.0395 4.82914e-10 Force max component initial, final = 26.3991 3.82982e-10 Final line search alpha, max atom move = 1 3.82982e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7538 | 1.7538 | 1.7538 | 0.0 | 67.63 Neigh | 0.51679 | 0.51679 | 0.51679 | 0.0 | 19.93 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 4.30 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.04 Other | | 0.2097 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 279 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 : 611857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611857 -3564.4802 -3564.4802 9301.5887 -3733.6432 3739.166 27899.243 -3564.4802 0 611900 -3564.6339 -3564.6339 -1919.6761 -2340.7162 -1679.0356 -1739.2765 -3564.6339 0 612000 -3564.6427 -3564.6427 -14.068376 -9.9489814 -17.785962 -14.470184 -3564.6427 0 612100 -3564.6428 -3564.6428 15.599782 28.607383 4.2808947 13.91107 -3564.6428 0 612200 -3564.6428 -3564.6428 1.253799 0.59287762 -0.061643231 3.2301627 -3564.6428 0 612300 -3564.6428 -3564.6428 2.9967861 8.4511464 -7.7587586 8.2979706 -3564.6428 0 612400 -3564.6428 -3564.6428 0.32161764 0.70510508 0.74597831 -0.48623048 -3564.6428 0 612500 -3564.6428 -3564.6428 0.018010429 0.0036930493 0.00096389384 0.049374344 -3564.6428 0 612600 -3564.6428 -3564.6428 -9.6884633e-05 0.00067474793 -0.0011101393 0.00014473751 -3564.6428 0 612623 -3564.6428 -3564.6428 0.0034100934 0.0045868291 0.0019929426 0.0036505084 -3564.6428 0 Loop time of 2.49717 on 1 procs for 766 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 = -3564.48016624 -3564.64277429 -3564.64277429 Force two-norm initial, final = 31.3104 6.56098e-06 Force max component initial, final = 29.5098 4.85414e-06 Final line search alpha, max atom move = 1 4.85414e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7262 | 1.7262 | 1.7262 | 0.0 | 69.13 Neigh | 0.46342 | 0.46342 | 0.46342 | 0.0 | 18.56 Comm | 0.1167 | 0.1167 | 0.1167 | 0.0 | 4.67 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.03 Other | | 0.1898 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 285 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 : 612623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612623 -3562.6713 -3562.6713 9317.1833 -3492.6637 3491.7338 27952.48 -3562.6713 0 612700 -3562.8277 -3562.8277 453.73667 -219.41732 608.18123 972.4461 -3562.8277 0 612800 -3562.8318 -3562.8318 -70.224802 37.206691 -169.14221 -78.738889 -3562.8318 0 612900 -3562.8319 -3562.8319 -28.684848 -9.3166356 -50.306421 -26.431488 -3562.8319 0 613000 -3562.8319 -3562.8319 -0.07927974 2.0879049 -5.8482933 3.5225492 -3562.8319 0 613100 -3562.8319 -3562.8319 -0.77145329 6.1603336 -16.203666 7.7289722 -3562.8319 0 613200 -3562.8319 -3562.8319 -0.10698551 -0.17120827 -0.22025536 0.070507093 -3562.8319 0 613300 -3562.8319 -3562.8319 0.0015786399 0.0032213027 0.00018751901 0.001327098 -3562.8319 0 613400 -3562.8319 -3562.8319 -1.4138516e-05 -1.7752797e-05 -1.6562297e-05 -8.1004548e-06 -3562.8319 0 613500 -3562.8319 -3562.8319 -9.2548669e-07 -1.1160224e-06 -6.2951336e-07 -1.0309243e-06 -3562.8319 0 613529 -3562.8319 -3562.8319 -4.5537701e-07 3.4707536e-07 -5.9959607e-07 -1.1136103e-06 -3562.8319 0 Loop time of 3.27367 on 1 procs for 906 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 = -3562.67129064 -3562.8318813 -3562.8318813 Force two-norm initial, final = 31.2838 1.41258e-09 Force max component initial, final = 29.5772 1.17828e-09 Final line search alpha, max atom move = 1 1.17828e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2017 | 2.2017 | 2.2017 | 0.0 | 67.26 Neigh | 0.65772 | 0.65772 | 0.65772 | 0.0 | 20.09 Comm | 0.099758 | 0.099758 | 0.099758 | 0.0 | 3.05 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.03 Other | | 0.3132 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 253 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 : 613529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613529 -3561.0543 -3561.0543 8553.8654 -3147.8511 3060.2619 25749.185 -3561.0543 0 613600 -3561.1847 -3561.1847 326.48341 510.97004 841.44563 -372.96542 -3561.1847 0 613700 -3561.1886 -3561.1886 37.355823 -14.31746 146.76334 -20.378414 -3561.1886 0 613800 -3561.1887 -3561.1887 4.0434897 0.51907684 16.673905 -5.0625125 -3561.1887 0 613900 -3561.1887 -3561.1887 0.86751417 -8.1231698 -12.182797 22.908509 -3561.1887 0 614000 -3561.1887 -3561.1887 1.0499815 -1.6733178 1.9327909 2.8904713 -3561.1887 0 614100 -3561.1887 -3561.1887 1.2565701 2.3673409 -0.39862206 1.8009915 -3561.1887 0 614200 -3561.1887 -3561.1887 -0.0060852747 -0.14038272 0.18843239 -0.066305491 -3561.1887 0 614292 -3561.1887 -3561.1887 0.0031859019 -0.0072215311 -0.011468127 0.028247364 -3561.1887 0 Loop time of 2.30049 on 1 procs for 763 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 = -3561.05431284 -3561.18870444 -3561.18870444 Force two-norm initial, final = 28.7728 3.8623e-05 Force max component initial, final = 27.2566 2.99e-05 Final line search alpha, max atom move = 1 2.99e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5367 | 1.5367 | 1.5367 | 0.0 | 66.80 Neigh | 0.49846 | 0.49846 | 0.49846 | 0.0 | 21.67 Comm | 0.080621 | 0.080621 | 0.080621 | 0.0 | 3.50 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.04 Other | | 0.1836 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 285 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614292 -3559.6812 -3559.6812 7361.5966 -2683.2199 2528.6195 22239.39 -3559.6812 0 614300 -3559.7486 -3559.7486 -3686.6761 -2271.0742 -7781.8789 -1007.0752 -3559.7486 0 614400 -3559.7811 -3559.7811 -241.26692 -462.74602 -265.90413 4.8493925 -3559.7811 0 614500 -3559.7813 -3559.7813 -22.051367 -33.026986 -74.028293 40.901177 -3559.7813 0 614600 -3559.7814 -3559.7814 -17.61712 64.012582 -54.498207 -62.365733 -3559.7814 0 614700 -3559.7814 -3559.7814 -30.597833 -28.586706 -38.961262 -24.245531 -3559.7814 0 614800 -3559.7814 -3559.7814 -2.5535619 -6.3108435 3.7369045 -5.0867467 -3559.7814 0 614900 -3559.7814 -3559.7814 -1.8295883 0.21155334 -3.3796476 -2.3206706 -3559.7814 0 615000 -3559.7814 -3559.7814 0.010817733 0.031122329 -0.010018134 0.011349004 -3559.7814 0 615100 -3559.7814 -3559.7814 8.7868843e-06 -1.2808241e-05 -3.3472735e-05 7.264163e-05 -3559.7814 0 615200 -3559.7814 -3559.7814 1.627068e-07 2.1527593e-07 3.946862e-07 -1.2184172e-07 -3559.7814 0 615290 -3559.7814 -3559.7814 -3.0920455e-07 -4.2026935e-07 -3.5795414e-07 -1.4939015e-07 -3559.7814 0 Loop time of 2.94428 on 1 procs for 998 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 = -3559.68117762 -3559.78136885 -3559.78136885 Force two-norm initial, final = 24.821 6.08727e-10 Force max component initial, final = 23.5499 4.45205e-10 Final line search alpha, max atom move = 1 4.45205e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1008 | 2.1008 | 2.1008 | 0.0 | 71.35 Neigh | 0.45475 | 0.45475 | 0.45475 | 0.0 | 15.45 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 3.85 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.04 Other | | 0.2739 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 305 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 : 615290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615290 -3558.5776 -3558.5776 5944.3207 -2191.5663 2010.5899 18013.938 -3558.5776 0 615300 -3558.63 -3558.63 5056.396 9089.3185 2279.5759 3800.2936 -3558.63 0 615400 -3558.6438 -3558.6438 258.30686 324.66692 93.794627 356.45904 -3558.6438 0 615500 -3558.6439 -3558.6439 -8.2918069 -4.6016882 -24.558985 4.285253 -3558.6439 0 615600 -3558.6439 -3558.6439 1.6612381 4.5541228 -1.3370616 1.766653 -3558.6439 0 615700 -3558.6439 -3558.6439 1.232211 1.168001 0.053919083 2.4747129 -3558.6439 0 615800 -3558.6439 -3558.6439 -2.0713112 -1.9690641 -1.9300833 -2.3147862 -3558.6439 0 615900 -3558.6439 -3558.6439 -1.6671196 -2.8852417 4.52049 -6.6366072 -3558.6439 0 616000 -3558.6439 -3558.6439 0.0044332045 -0.13403174 -0.18909288 0.33642424 -3558.6439 0 616064 -3558.6439 -3558.6439 0.33601982 0.35526541 0.44867948 0.20411457 -3558.6439 0 Loop time of 2.14477 on 1 procs for 774 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 = -3558.57762945 -3558.64389635 -3558.64389635 Force two-norm initial, final = 20.0984 0.000657695 Force max component initial, final = 19.0816 0.000475388 Final line search alpha, max atom move = 1 0.000475388 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5724 | 1.5724 | 1.5724 | 0.0 | 73.31 Neigh | 0.30998 | 0.30998 | 0.30998 | 0.0 | 14.45 Comm | 0.073289 | 0.073289 | 0.073289 | 0.0 | 3.42 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.188 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 616064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616064 -3557.7496 -3557.7496 4431.1364 -1712.0261 1472.4578 13532.977 -3557.7496 0 616100 -3557.7854 -3557.7854 -538.99367 1368.4953 -1994.4748 -991.00145 -3557.7854 0 616200 -3557.7873 -3557.7873 -59.540315 10.151905 -127.24239 -61.53046 -3557.7873 0 616300 -3557.7873 -3557.7873 5.1300837 -27.885686 37.538071 5.7378658 -3557.7873 0 616400 -3557.7873 -3557.7873 -12.411887 -2.6444626 -30.760944 -3.830253 -3557.7873 0 616500 -3557.7873 -3557.7873 0.098773175 0.032738649 -0.02261717 0.28619805 -3557.7873 0 616600 -3557.7873 -3557.7873 0.55893596 0.83318524 0.52220299 0.32141964 -3557.7873 0 616700 -3557.7873 -3557.7873 0.084785829 0.091337367 0.062778671 0.10024145 -3557.7873 0 616800 -3557.7873 -3557.7873 -0.0034357863 -0.00040543578 -0.010403341 0.00050141754 -3557.7873 0 616900 -3557.7873 -3557.7873 -5.5858864e-07 -1.2260617e-06 1.4305192e-06 -1.8802233e-06 -3557.7873 0 617000 -3557.7873 -3557.7873 -3.2128611e-07 -3.0211899e-07 -4.8651699e-07 -1.7522234e-07 -3557.7873 0 617100 -3557.7873 -3557.7873 3.7239702e-08 1.7613853e-07 1.9772477e-07 -2.621442e-07 -3557.7873 0 617153 -3557.7873 -3557.7873 5.3379331e-08 -4.621132e-08 7.2458503e-08 1.3389081e-07 -3557.7873 0 Loop time of 3.21376 on 1 procs for 1089 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 = -3557.74955277 -3557.78733629 -3557.78733629 Force two-norm initial, final = 15.099 1.76113e-10 Force max component initial, final = 14.3389 1.41864e-10 Final line search alpha, max atom move = 1 1.41864e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3691 | 2.3691 | 2.3691 | 0.0 | 73.72 Neigh | 0.35799 | 0.35799 | 0.35799 | 0.0 | 11.14 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 3.68 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.04 Other | | 0.3667 | | | 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: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 215 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617153 -3557.2005 -3557.2005 3040.2301 -1244.2003 1034.8912 9329.9995 -3557.2005 0 617200 -3557.2168 -3557.2168 262.14782 -123.58741 520.2564 389.77447 -3557.2168 0 617300 -3557.2177 -3557.2177 16.233952 3.0063477 -37.617134 83.312641 -3557.2177 0 617400 -3557.2177 -3557.2177 5.0413837 5.4001339 5.6481717 4.0758454 -3557.2177 0 617500 -3557.2177 -3557.2177 -2.625274 -12.476903 7.7013344 -3.1002531 -3557.2177 0 617600 -3557.2177 -3557.2177 -0.36195669 -0.68048117 -0.052100592 -0.35328829 -3557.2177 0 617700 -3557.2177 -3557.2177 -0.17497231 0.22449116 0.14098606 -0.89039415 -3557.2177 0 617800 -3557.2177 -3557.2177 0.004779879 0.052519821 -0.035322645 -0.0028575389 -3557.2177 0 617861 -3557.2177 -3557.2177 -0.00074894196 -0.0025467387 -0.0016714395 0.0019713522 -3557.2177 0 Loop time of 1.80577 on 1 procs for 708 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 = -3557.20045513 -3557.21768268 -3557.21768268 Force two-norm initial, final = 10.3922 6.75394e-06 Force max component initial, final = 9.88769 2.69941e-06 Final line search alpha, max atom move = 1 2.69941e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2455 | 1.2455 | 1.2455 | 0.0 | 68.97 Neigh | 0.28064 | 0.28064 | 0.28064 | 0.0 | 15.54 Comm | 0.080587 | 0.080587 | 0.080587 | 0.0 | 4.46 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.1982 | | | 10.97 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: 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 = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617861 -3556.9292 -3556.9292 1507.0238 -389.41209 418.6532 4491.8303 -3556.9292 0 617900 -3556.9332 -3556.9332 -25.830212 -31.549195 11.956774 -57.898215 -3556.9332 0 618000 -3556.9335 -3556.9335 4.4143149 -0.79734108 2.3639721 11.676314 -3556.9335 0 618100 -3556.9335 -3556.9335 0.73027361 2.0675167 -2.4158046 2.5391087 -3556.9335 0 618200 -3556.9335 -3556.9335 1.0341831 1.3076147 0.66372631 1.1312082 -3556.9335 0 618205 -3556.9335 -3556.9335 -0.23690982 -0.12695162 -0.26054185 -0.323236 -3556.9335 0 Loop time of 1.30922 on 1 procs for 344 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 = -3556.92917544 -3556.93347253 -3556.93347253 Force two-norm initial, final = 4.98224 0.00100179 Force max component initial, final = 4.76101 0.000342607 Final line search alpha, max atom move = 1 0.000342607 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7668 | 0.7668 | 0.7668 | 0.0 | 58.57 Neigh | 0.36208 | 0.36208 | 0.36208 | 0.0 | 27.66 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 2.63 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.03 Other | | 0.1455 | | | 11.11 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: 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 = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618205 -3556.9331 -3556.9331 -127.14256 -103.33605 -152.072 -126.01963 -3556.9331 0 618300 -3556.9331 -3556.9331 2.2515865 2.0817147 0.62871794 4.044327 -3556.9331 0 618400 -3556.9331 -3556.9331 0.15011832 0.017939375 0.480812 -0.048396418 -3556.9331 0 618500 -3556.9331 -3556.9331 -0.4517952 -0.45147479 -0.49833263 -0.40557817 -3556.9331 0 618600 -3556.9331 -3556.9331 0.022551228 0.28259369 0.048591057 -0.26353106 -3556.9331 0 618700 -3556.9331 -3556.9331 0.013849251 0.014852273 0.017851558 0.0088439203 -3556.9331 0 618745 -3556.9331 -3556.9331 -5.4549245e-05 -0.0009988308 0.0027417924 -0.0019066093 -3556.9331 0 Loop time of 0.945919 on 1 procs for 540 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 = -3556.9330781 -3556.93307921 -3556.93307921 Force two-norm initial, final = 0.236493 6.41429e-06 Force max component initial, final = 0.161197 2.90631e-06 Final line search alpha, max atom move = 1 2.90631e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80906 | 0.80906 | 0.80906 | 0.0 | 85.53 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.40 Comm | 0.028877 | 0.028877 | 0.028877 | 0.0 | 3.05 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.1035 | | | 10.94 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: 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 = 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 : 618745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618745 -3557.2137 -3557.2137 -1426.0666 630.92277 -540.37045 -4368.752 -3557.2137 0 618800 -3557.2176 -3557.2176 -40.956519 -53.36767 -99.510634 30.008746 -3557.2176 0 618900 -3557.2178 -3557.2178 -4.9991809 -12.675012 2.5225786 -4.8451095 -3557.2178 0 619000 -3557.2178 -3557.2178 -1.2510829 -9.5352037 2.1047684 3.6771865 -3557.2178 0 619100 -3557.2178 -3557.2178 -0.023312756 0.27622544 0.29958308 -0.64574679 -3557.2178 0 619200 -3557.2178 -3557.2178 -0.51022292 -1.0283721 0.045098825 -0.54739546 -3557.2178 0 619300 -3557.2178 -3557.2178 0.3010662 0.16639026 0.22577864 0.5110297 -3557.2178 0 619400 -3557.2178 -3557.2178 -0.033892782 0.0066887889 -0.052030028 -0.056337108 -3557.2178 0 619500 -3557.2178 -3557.2178 0.00015066462 0.00061366357 -0.00010218069 -5.9489006e-05 -3557.2178 0 619600 -3557.2178 -3557.2178 1.1057645e-06 3.2367827e-06 1.1519351e-06 -1.0714244e-06 -3557.2178 0 619700 -3557.2178 -3557.2178 5.6887365e-08 6.2279617e-08 1.0993167e-07 -1.5491932e-09 -3557.2178 0 619796 -3557.2178 -3557.2178 -2.5386666e-08 7.396311e-09 -3.8043142e-08 -4.5513168e-08 -3557.2178 0 Loop time of 2.18605 on 1 procs for 1051 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 = -3557.21368837 -3557.21775752 -3557.21775752 Force two-norm initial, final = 4.88365 8.0409e-11 Force max component initial, final = 4.63088 4.82441e-11 Final line search alpha, max atom move = 1 4.82441e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.752 | 1.752 | 1.752 | 0.0 | 80.15 Neigh | 0.15606 | 0.15606 | 0.15606 | 0.0 | 7.14 Comm | 0.066927 | 0.066927 | 0.066927 | 0.0 | 3.06 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.05 Other | | 0.2096 | | | 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: 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 = 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 : 619796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619796 -3557.7711 -3557.7711 -2846.5963 1121.884 -930.23157 -8731.4413 -3557.7711 0 619800 -3557.78 -3557.78 1367.9003 3009.4149 6580.6256 -5486.3396 -3557.78 0 619900 -3557.7873 -3557.7873 -277.35526 -400.86052 -241.69994 -189.50534 -3557.7873 0 620000 -3557.7873 -3557.7873 -10.442745 -20.302821 -4.8402788 -6.1851336 -3557.7873 0 620100 -3557.7873 -3557.7873 -9.0582074 1.8679294 -26.558678 -2.4838735 -3557.7873 0 620200 -3557.7873 -3557.7873 -0.46706572 -0.75085057 -0.054717123 -0.59562947 -3557.7873 0 620300 -3557.7873 -3557.7873 -0.56423956 -0.54812415 -0.62032064 -0.52427389 -3557.7873 0 620400 -3557.7873 -3557.7873 -0.25153139 -0.35035916 -0.26602797 -0.13820705 -3557.7873 0 620500 -3557.7873 -3557.7873 -0.032038476 -0.34576006 0.096652456 0.15299218 -3557.7873 0 620600 -3557.7873 -3557.7873 -0.0097835443 -0.13855183 0.016891959 0.092309241 -3557.7873 0 620648 -3557.7873 -3557.7873 -0.0044652243 -0.022259664 -0.018892152 0.027756144 -3557.7873 0 Loop time of 2.09106 on 1 procs for 852 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 = -3557.77105697 -3557.78733525 -3557.78733525 Force two-norm initial, final = 9.7176 7.36923e-05 Force max component initial, final = 9.25468 2.94196e-05 Final line search alpha, max atom move = 1 2.94196e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5521 | 1.5521 | 1.5521 | 0.0 | 74.23 Neigh | 0.24925 | 0.24925 | 0.24925 | 0.0 | 11.92 Comm | 0.061832 | 0.061832 | 0.061832 | 0.0 | 2.96 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.05 Other | | 0.2266 | | | 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: 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 = 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 : 620648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620648 -3558.6062 -3558.6062 -4082.8644 1547.8425 -1333.3656 -12463.07 -3558.6062 0 620700 -3558.6398 -3558.6398 -210.39932 -875.18391 -419.65682 663.64276 -3558.6398 0 620800 -3558.6415 -3558.6415 -199.48964 7.1660117 -222.38909 -383.24585 -3558.6415 0 620900 -3558.6416 -3558.6416 -5.1974022 -50.183048 9.7916798 24.799161 -3558.6416 0 621000 -3558.6416 -3558.6416 -0.66153472 -1.7232342 -0.38669808 0.12532813 -3558.6416 0 621100 -3558.6416 -3558.6416 2.1154445 0.84166776 4.3680159 1.1366499 -3558.6416 0 621200 -3558.6416 -3558.6416 -0.13178357 -0.58019029 0.42229935 -0.23745976 -3558.6416 0 621300 -3558.6416 -3558.6416 -0.24305868 -0.56252414 -0.45440106 0.28774916 -3558.6416 0 621400 -3558.6416 -3558.6416 0.21888792 0.24549477 0.1998042 0.2113648 -3558.6416 0 621409 -3558.6416 -3558.6416 0.009759015 0.017795683 0.0037348322 0.0077465303 -3558.6416 0 Loop time of 1.64525 on 1 procs for 761 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 = -3558.60620353 -3558.64164775 -3558.64164775 Force two-norm initial, final = 13.8955 2.80377e-05 Force max component initial, final = 13.2081 1.88551e-05 Final line search alpha, max atom move = 1 1.88551e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 69.70 Neigh | 0.28346 | 0.28346 | 0.28346 | 0.0 | 17.23 Comm | 0.059166 | 0.059166 | 0.059166 | 0.0 | 3.60 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.05 Other | | 0.1548 | | | 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: 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 = 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 : 621409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621409 -3559.7161 -3559.7161 -5412.3593 1828.1563 -1812.9407 -16252.294 -3559.7161 0 621500 -3559.7772 -3559.7772 -357.04743 403.22615 -871.75908 -602.60935 -3559.7772 0 621600 -3559.7776 -3559.7776 69.891582 -52.585123 179.29556 82.964312 -3559.7776 0 621700 -3559.7776 -3559.7776 -2.1949212 -1.2617737 -10.475285 5.1522956 -3559.7776 0 621800 -3559.7776 -3559.7776 -0.68841084 -18.867201 4.077236 12.724732 -3559.7776 0 621900 -3559.7776 -3559.7776 -0.6462205 -0.52882196 -0.11089569 -1.2989439 -3559.7776 0 622000 -3559.7776 -3559.7776 0.097494924 -0.1914505 0.087825024 0.39611025 -3559.7776 0 622100 -3559.7776 -3559.7776 -0.48649177 -0.65547889 -0.51574188 -0.28825456 -3559.7776 0 622200 -3559.7776 -3559.7776 -0.3974661 -0.59881518 -0.18733093 -0.4062522 -3559.7776 0 622293 -3559.7776 -3559.7776 0.14712521 0.28869473 0.1395848 0.013096092 -3559.7776 0 Loop time of 3.31613 on 1 procs for 884 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 = -3559.71613841 -3559.77759728 -3559.77759728 Force two-norm initial, final = 18.1074 0.00048034 Force max component initial, final = 17.2203 0.000305795 Final line search alpha, max atom move = 1 0.000305795 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4118 | 2.4118 | 2.4118 | 0.0 | 72.73 Neigh | 0.51453 | 0.51453 | 0.51453 | 0.0 | 15.52 Comm | 0.18494 | 0.18494 | 0.18494 | 0.0 | 5.58 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.03 Other | | 0.2036 | | | 6.14 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: 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 = 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 : 622293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622293 -3561.0926 -3561.0926 -6361.2354 2441.741 -2068.0993 -19457.348 -3561.0926 0 622300 -3561.1548 -3561.1548 466.668 316.73087 991.75654 91.516606 -3561.1548 0 622400 -3561.1828 -3561.1828 -1322.1973 -1150.4788 -1838.8676 -977.24551 -3561.1828 0 622500 -3561.1836 -3561.1836 -6.1988768 -9.3766439 -6.4348894 -2.7850971 -3561.1836 0 622600 -3561.1836 -3561.1836 -41.664433 -5.4923571 -29.56587 -89.935071 -3561.1836 0 622700 -3561.1836 -3561.1836 1.3193471 0.61227119 1.2339328 2.1118373 -3561.1836 0 622800 -3561.1836 -3561.1836 -0.0069862689 0.045397921 -0.051980951 -0.014375777 -3561.1836 0 622900 -3561.1836 -3561.1836 -0.011483257 -0.031239424 -0.018935421 0.015725072 -3561.1836 0 623000 -3561.1836 -3561.1836 -0.00014540489 0.0017532716 -0.00094625241 -0.0012432339 -3561.1836 0 623100 -3561.1836 -3561.1836 -1.261605e-06 -9.5223215e-06 8.2921124e-06 -2.554606e-06 -3561.1836 0 623197 -3561.1836 -3561.1836 1.7893965e-08 -3.6517564e-08 2.0346457e-07 -1.132651e-07 -3561.1836 0 Loop time of 3.00894 on 1 procs for 904 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 = -3561.09263464 -3561.18358466 -3561.18358466 Force two-norm initial, final = 21.7143 2.54321e-10 Force max component initial, final = 20.6106 2.15463e-10 Final line search alpha, max atom move = 1 2.15463e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1468 | 2.1468 | 2.1468 | 0.0 | 71.35 Neigh | 0.46886 | 0.46886 | 0.46886 | 0.0 | 15.58 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 4.12 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.03 Other | | 0.2681 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 246 Dangerous builds = 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 : 623197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623197 -3562.7051 -3562.7051 -7360.3967 2696.5813 -2498.9796 -22278.792 -3562.7051 0 623200 -3562.7225 -3562.7225 2237.9913 -16115.063 -35.798743 22864.835 -3562.7225 0 623300 -3562.8235 -3562.8235 582.13579 945.00397 321.31308 480.09033 -3562.8235 0 623400 -3562.8262 -3562.8262 137.08709 51.371945 185.32748 174.56184 -3562.8262 0 623500 -3562.8262 -3562.8262 -44.014391 -100.57206 -65.531683 34.060575 -3562.8262 0 623600 -3562.8263 -3562.8263 -1.8971702 -12.181345 8.8062781 -2.3164439 -3562.8263 0 623700 -3562.8263 -3562.8263 0.42420348 0.61826129 1.0888725 -0.4345234 -3562.8263 0 623800 -3562.8263 -3562.8263 -0.033549103 -0.018329211 -0.065155965 -0.017162132 -3562.8263 0 623826 -3562.8263 -3562.8263 -0.32339125 -0.88388295 -0.27222916 0.18593835 -3562.8263 0 Loop time of 2.38445 on 1 procs for 629 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 = -3562.70510055 -3562.82625302 -3562.82625302 Force two-norm initial, final = 24.8659 0.00100769 Force max component initial, final = 23.5918 0.000935557 Final line search alpha, max atom move = 1 0.000935557 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 62.14 Neigh | 0.58173 | 0.58173 | 0.58173 | 0.0 | 24.40 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 4.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.2045 | | | 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: 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 = 297 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623826 -3564.4922 -3564.4922 -8139.4603 2813.0431 -2934.6734 -24296.751 -3564.4922 0 623900 -3564.6335 -3564.6335 -1556.7686 -1092.1346 -1361.8467 -2216.3246 -3564.6335 0 624000 -3564.6366 -3564.6366 -404.48152 -307.41723 -1202.0313 296.00397 -3564.6366 0 624100 -3564.6369 -3564.6369 -4.4053119 -4.3155677 -0.24866008 -8.651708 -3564.6369 0 624200 -3564.6369 -3564.6369 -6.9758277 -15.985276 0.93803888 -5.8802459 -3564.6369 0 624300 -3564.6369 -3564.6369 -5.2452344 -4.9683158 -5.8746225 -4.8927648 -3564.6369 0 624400 -3564.6369 -3564.6369 0.051210871 0.011576265 -0.37509516 0.51715151 -3564.6369 0 624500 -3564.6369 -3564.6369 -0.00049164311 -0.00054080103 -0.00062338628 -0.00031074201 -3564.6369 0 624600 -3564.6369 -3564.6369 8.8746959e-07 4.8331025e-06 5.6957191e-07 -2.7402656e-06 -3564.6369 0 624637 -3564.6369 -3564.6369 2.7243809e-08 3.6278353e-08 -3.6479913e-09 4.9101064e-08 -3564.6369 0 Loop time of 2.38759 on 1 procs for 811 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 = -3564.49223828 -3564.63690494 -3564.63690494 Force two-norm initial, final = 27.1143 1.06614e-10 Force max component initial, final = 25.7193 5.19784e-11 Final line search alpha, max atom move = 1 5.19784e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5893 | 1.5893 | 1.5893 | 0.0 | 66.57 Neigh | 0.4884 | 0.4884 | 0.4884 | 0.0 | 20.46 Comm | 0.088386 | 0.088386 | 0.088386 | 0.0 | 3.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.04 Other | | 0.2204 | | | 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: 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 = 276 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624637 -3566.3378 -3566.3378 -8099.133 2951.6386 -3154.5141 -24094.524 -3566.3378 0 624700 -3566.481 -3566.481 14.362977 -146.47523 -4.2646728 193.82883 -3566.481 0 624800 -3566.4846 -3566.4846 -6.7079955 -11.737116 -6.7160548 -1.6708157 -3566.4846 0 624900 -3566.4846 -3566.4846 -0.42002941 16.967954 -23.002242 4.7742001 -3566.4846 0 625000 -3566.4846 -3566.4846 -18.50152 -38.846226 6.9568667 -23.615201 -3566.4846 0 625100 -3566.4846 -3566.4846 -2.5694187 1.7486499 7.1055068 -16.562413 -3566.4846 0 625200 -3566.4846 -3566.4846 -0.20009187 -0.14120281 -0.19005327 -0.26901952 -3566.4846 0 625300 -3566.4846 -3566.4846 0.27947171 -0.42104793 0.51634906 0.74311399 -3566.4846 0 625400 -3566.4846 -3566.4846 -0.036757264 0.047215907 0.0025622336 -0.16004993 -3566.4846 0 625469 -3566.4846 -3566.4846 0.033350183 -0.0058411121 0.063324088 0.042567573 -3566.4846 0 Loop time of 1.6316 on 1 procs for 832 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 = -3566.3378197 -3566.48462202 -3566.48462202 Force two-norm initial, final = 26.9724 8.15127e-05 Force max component initial, final = 25.4952 6.69849e-05 Final line search alpha, max atom move = 1 6.69849e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 70.52 Neigh | 0.2647 | 0.2647 | 0.2647 | 0.0 | 16.22 Comm | 0.059052 | 0.059052 | 0.059052 | 0.0 | 3.62 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.05 Other | | 0.1562 | | | 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: 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 = 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 : 625469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625469 -3568.034 -3568.034 -7346.8797 2845.9183 -3251.2487 -21635.309 -3568.034 0 625500 -3568.144 -3568.144 747.82153 471.51233 294.92365 1477.0286 -3568.144 0 625600 -3568.1532 -3568.1532 -109.24417 -182.19306 -109.8454 -35.694044 -3568.1532 0 625700 -3568.1538 -3568.1538 33.910071 73.086066 20.576129 8.0680176 -3568.1538 0 625800 -3568.1538 -3568.1538 -11.955146 1.2268939 28.882339 -65.97467 -3568.1538 0 625900 -3568.1538 -3568.1538 6.2561615 5.7279586 13.876338 -0.83581206 -3568.1538 0 626000 -3568.1538 -3568.1538 -0.10627106 -0.60197975 -0.27092895 0.55409553 -3568.1538 0 626031 -3568.1538 -3568.1538 0.016265172 -0.017125497 0.077804258 -0.011883245 -3568.1538 0 Loop time of 1.38394 on 1 procs for 562 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 = -3568.03402596 -3568.15380836 -3568.15380836 Force two-norm initial, final = 24.3135 0.000233307 Force max component initial, final = 22.8843 8.22754e-05 Final line search alpha, max atom move = 1 8.22754e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85773 | 0.85773 | 0.85773 | 0.0 | 61.98 Neigh | 0.3836 | 0.3836 | 0.3836 | 0.0 | 27.72 Comm | 0.051017 | 0.051017 | 0.051017 | 0.0 | 3.69 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.04 Other | | 0.09088 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 626031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626031 -3569.2917 -3569.2917 -5341.6605 2553.9281 -2915.1055 -15663.804 -3569.2917 0 626100 -3569.3523 -3569.3523 -421.42126 396.90223 -952.60099 -708.56503 -3569.3523 0 626200 -3569.3539 -3569.3539 45.992509 424.04451 -274.05545 -12.01153 -3569.3539 0 626300 -3569.354 -3569.354 -51.379087 -57.992553 -11.18445 -84.960257 -3569.354 0 626400 -3569.354 -3569.354 -4.2311857 -7.2740805 -2.793048 -2.6264287 -3569.354 0 626500 -3569.354 -3569.354 0.29887753 1.2605773 -0.21517472 -0.14877 -3569.354 0 626600 -3569.354 -3569.354 -0.43516994 0.77536299 -2.6056367 0.52476391 -3569.354 0 626700 -3569.354 -3569.354 0.79345242 1.6265154 0.28534004 0.46850183 -3569.354 0 626800 -3569.354 -3569.354 0.00028325821 -0.0048190767 0.0035142713 0.00215458 -3569.354 0 626900 -3569.354 -3569.354 6.8792909e-06 -2.4079062e-05 2.6337156e-05 1.8379779e-05 -3569.354 0 627000 -3569.354 -3569.354 2.2900405e-08 2.0965841e-08 2.7597803e-08 2.0137571e-08 -3569.354 0 627020 -3569.354 -3569.354 -1.0041648e-08 -1.1710859e-07 2.2768191e-08 6.4215456e-08 -3569.354 0 Loop time of 2.44549 on 1 procs for 989 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 = -3569.29165602 -3569.35400726 -3569.35400726 Force two-norm initial, final = 17.7783 1.54397e-10 Force max component initial, final = 16.5625 1.23781e-10 Final line search alpha, max atom move = 1 1.23781e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7995 | 1.7995 | 1.7995 | 0.0 | 73.59 Neigh | 0.27228 | 0.27228 | 0.27228 | 0.0 | 11.13 Comm | 0.070078 | 0.070078 | 0.070078 | 0.0 | 2.87 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.04 Other | | 0.3024 | | | 12.36 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 = 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 : 627020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627020 -3569.7775 -3569.7775 -1873.7075 2223.516 -2106.5861 -5738.0525 -3569.7775 0 627100 -3569.7858 -3569.7858 -216.66211 -120.28636 -122.69846 -407.00152 -3569.7858 0 627200 -3569.786 -3569.786 60.070432 99.920128 -67.218507 147.50967 -3569.786 0 627300 -3569.7861 -3569.7861 -1.8611051 -5.8845475 -2.3683868 2.6696191 -3569.7861 0 627400 -3569.7861 -3569.7861 -1.1207119 3.4766589 -4.1150372 -2.7237573 -3569.7861 0 627500 -3569.7861 -3569.7861 0.56881122 0.59963619 0.86599611 0.24080137 -3569.7861 0 627600 -3569.7861 -3569.7861 0.30852948 0.35261351 0.088486498 0.48448844 -3569.7861 0 627700 -3569.7861 -3569.7861 0.39505464 0.72095075 0.32222779 0.14198538 -3569.7861 0 627800 -3569.7861 -3569.7861 -0.062437897 -0.0063210335 -0.10332017 -0.077672484 -3569.7861 0 627900 -3569.7861 -3569.7861 0.0024070151 0.0016014427 0.0025849512 0.0030346514 -3569.7861 0 628000 -3569.7861 -3569.7861 0.00010956829 9.7895269e-05 8.7438328e-05 0.00014337129 -3569.7861 0 628013 -3569.7861 -3569.7861 -0.00011069921 -6.1831948e-05 -0.00022593612 -4.432955e-05 -3569.7861 0 Loop time of 3.04392 on 1 procs for 993 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 = -3569.7775381 -3569.78606682 -3569.78606682 Force two-norm initial, final = 7.12775 2.58525e-07 Force max component initial, final = 6.06586 2.3884e-07 Final line search alpha, max atom move = 1 2.3884e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.243 | 2.243 | 2.243 | 0.0 | 73.69 Neigh | 0.40554 | 0.40554 | 0.40554 | 0.0 | 13.32 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 3.82 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.04 Other | | 0.2778 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 213 Dangerous builds = 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 : 628013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628013 -3569.281 -3569.281 2372.9519 1427.5447 -989.61606 6680.927 -3569.281 0 628100 -3569.2913 -3569.2913 -104.94271 -91.938399 -78.306741 -144.583 -3569.2913 0 628200 -3569.2914 -3569.2914 2.1931885 4.3794183 -1.5843966 3.7845437 -3569.2914 0 628300 -3569.2914 -3569.2914 -2.5205533 -5.0656462 0.61497815 -3.1109919 -3569.2914 0 628400 -3569.2914 -3569.2914 0.034337012 0.081819945 -0.083486152 0.10467724 -3569.2914 0 628500 -3569.2914 -3569.2914 -0.097357149 -0.09121703 0.13121653 -0.33207094 -3569.2914 0 628600 -3569.2914 -3569.2914 -0.042901936 -0.048470397 -0.046970438 -0.033264973 -3569.2914 0 628700 -3569.2914 -3569.2914 -0.012234376 0.0034795077 -0.016101128 -0.024081509 -3569.2914 0 628800 -3569.2914 -3569.2914 -0.00023512211 8.4690191e-05 -0.00035116992 -0.00043888661 -3569.2914 0 628900 -3569.2914 -3569.2914 -9.1884316e-06 -7.99493e-06 -1.045873e-05 -9.1116347e-06 -3569.2914 0 629000 -3569.2914 -3569.2914 5.1754054e-07 4.9319481e-07 9.0946816e-07 1.4995866e-07 -3569.2914 0 629026 -3569.2914 -3569.2914 3.788927e-07 1.3679888e-07 2.4260618e-07 7.5727304e-07 -3569.2914 0 Loop time of 2.89722 on 1 procs for 1013 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 = -3569.28098605 -3569.29140602 -3569.29140602 Force two-norm initial, final = 7.60599 9.00675e-10 Force max component initial, final = 7.06205 8.00455e-10 Final line search alpha, max atom move = 1 8.00455e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 71.63 Neigh | 0.37328 | 0.37328 | 0.37328 | 0.0 | 12.88 Comm | 0.077369 | 0.077369 | 0.077369 | 0.0 | 2.67 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.04 Other | | 0.3698 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 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 : 629026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629026 -3567.8742 -3567.8742 6649.4283 594.04442 222.58299 19131.657 -3567.8742 0 629100 -3567.9539 -3567.9539 117.38706 182.74097 142.54533 26.874894 -3567.9539 0 629200 -3567.9551 -3567.9551 6.4549458 15.019694 12.926323 -8.581179 -3567.9551 0 629300 -3567.9551 -3567.9551 0.087802082 -15.665522 -3.2465295 19.175457 -3567.9551 0 629400 -3567.9551 -3567.9551 1.5355359 2.3381804 0.31324061 1.9551866 -3567.9551 0 629500 -3567.9551 -3567.9551 0.84772819 0.73432796 0.87145251 0.9374041 -3567.9551 0 629600 -3567.9551 -3567.9551 0.03837811 0.18958199 0.085065851 -0.15951351 -3567.9551 0 629700 -3567.9551 -3567.9551 0.0063441189 0.026590833 -0.037249301 0.029690825 -3567.9551 0 629800 -3567.9551 -3567.9551 0.0022845175 0.002920978 0.0023901526 0.0015424221 -3567.9551 0 629900 -3567.9551 -3567.9551 9.5054835e-08 8.5657848e-07 2.7647913e-07 -8.4789311e-07 -3567.9551 0 629919 -3567.9551 -3567.9551 9.5541286e-08 1.5406604e-07 1.7481137e-07 -4.2253552e-08 -3567.9551 0 Loop time of 2.34739 on 1 procs for 893 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 = -3567.87423313 -3567.95508774 -3567.95508774 Force two-norm initial, final = 21.1435 2.77524e-10 Force max component initial, final = 20.2249 1.84846e-10 Final line search alpha, max atom move = 1 1.84846e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6196 | 1.6196 | 1.6196 | 0.0 | 68.99 Neigh | 0.32433 | 0.32433 | 0.32433 | 0.0 | 13.82 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 6.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.04 Other | | 0.2481 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 250 Dangerous builds = 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 : 629919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629919 -3565.8832 -3565.8832 9679.678 -661.03573 1160.3293 28539.74 -3565.8832 0 630000 -3566.051 -3566.051 -94.091341 438.93255 -449.07818 -272.1284 -3566.051 0 630100 -3566.0535 -3566.0535 -28.684075 -64.055727 -28.677047 6.6805477 -3566.0535 0 630200 -3566.0535 -3566.0535 -7.2308944 -2.6150427 -7.3168994 -11.760741 -3566.0535 0 630300 -3566.0535 -3566.0535 8.7976382 21.172358 7.4207787 -2.2002219 -3566.0535 0 630400 -3566.0535 -3566.0535 3.7790748 6.5910735 -3.5369315 8.2830825 -3566.0535 0 630500 -3566.0535 -3566.0535 -0.022783014 -0.25224718 -0.2409466 0.42484474 -3566.0535 0 630600 -3566.0535 -3566.0535 0.19985221 0.21692569 0.34366919 0.038961748 -3566.0535 0 630700 -3566.0535 -3566.0535 0.0093852526 0.013368996 0.0037093293 0.011077432 -3566.0535 0 630800 -3566.0535 -3566.0535 0.0032085883 0.0039861135 -0.00040784642 0.0060474979 -3566.0535 0 630900 -3566.0535 -3566.0535 1.1046238e-05 -1.6712479e-06 2.3549309e-05 1.1260654e-05 -3566.0535 0 631000 -3566.0535 -3566.0535 1.084009e-05 9.8357231e-06 9.9197471e-06 1.2764801e-05 -3566.0535 0 631100 -3566.0535 -3566.0535 -5.913701e-08 -1.2017762e-07 -6.5314124e-08 8.0807166e-09 -3566.0535 0 631156 -3566.0535 -3566.0535 -1.9043093e-07 -7.1400899e-08 -2.3777512e-07 -2.6211678e-07 -3566.0535 0 Loop time of 3.57879 on 1 procs for 1237 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 = -3565.88322834 -3566.05354303 -3566.05354303 Force two-norm initial, final = 31.5365 5.00079e-10 Force max component initial, final = 30.1785 2.77146e-10 Final line search alpha, max atom move = 1 2.77146e-10 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5657 | 2.5657 | 2.5657 | 0.0 | 71.69 Neigh | 0.50808 | 0.50808 | 0.50808 | 0.0 | 14.20 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 4.15 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.04 Other | | 0.3549 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 282 Dangerous builds = 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 : 631156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631156 -3563.6733 -3563.6733 11296.397 -1264.2992 1695.6056 33457.883 -3563.6733 0 631200 -3563.8896 -3563.8896 371.75171 -996.99601 -982.10134 3094.3525 -3563.8896 0 631300 -3563.8993 -3563.8993 325.25428 520.35943 210.22738 245.17603 -3563.8993 0 631400 -3563.8995 -3563.8995 -6.243362 -7.4412986 -8.5371186 -2.7516688 -3563.8995 0 631500 -3563.8995 -3563.8995 -22.874461 -16.871919 -66.933966 15.182503 -3563.8995 0 631600 -3563.8995 -3563.8995 0.44760289 -4.1404989 10.440065 -4.9567576 -3563.8995 0 631700 -3563.8995 -3563.8995 0.97283703 9.5211203 -0.014872378 -6.5877368 -3563.8995 0 631800 -3563.8995 -3563.8995 -1.0652751 -2.2860906 -0.57059816 -0.33913658 -3563.8995 0 631900 -3563.8995 -3563.8995 0.035753887 0.010489861 0.030129437 0.066642363 -3563.8995 0 631996 -3563.8995 -3563.8995 -0.00045315788 0.0017999303 -0.007666475 0.0045070711 -3563.8995 0 Loop time of 2.20815 on 1 procs for 840 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 = -3563.67334014 -3563.89953 -3563.89953 Force two-norm initial, final = 36.9857 9.73306e-06 Force max component initial, final = 35.3925 8.11293e-06 Final line search alpha, max atom move = 1 8.11293e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4853 | 1.4853 | 1.4853 | 0.0 | 67.26 Neigh | 0.37268 | 0.37268 | 0.37268 | 0.0 | 16.88 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 4.98 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.239 | | | 10.82 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: 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 = 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 : 631996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631996 -3561.5026 -3561.5026 11385.847 -2035.9206 1869.476 34323.984 -3561.5026 0 632000 -3561.5771 -3561.5771 -28871.165 -44209.691 -46746.422 4342.619 -3561.5771 0 632100 -3561.7342 -3561.7342 -100.32133 -146.61555 -152.22565 -2.1227766 -3561.7342 0 632200 -3561.7364 -3561.7364 94.515525 186.49287 -11.585795 108.6395 -3561.7364 0 632300 -3561.7365 -3561.7365 -4.1890232 -23.808536 0.58156945 10.659898 -3561.7365 0 632400 -3561.7365 -3561.7365 2.9057657 -3.2304249 9.0323422 2.9153798 -3561.7365 0 632500 -3561.7365 -3561.7365 -0.60321382 1.3368276 -1.0609498 -2.0855194 -3561.7365 0 632600 -3561.7365 -3561.7365 -0.47468555 -0.95275573 0.0074325644 -0.47873347 -3561.7365 0 632700 -3561.7365 -3561.7365 0.024356892 0.001969086 0.05016984 0.02093175 -3561.7365 0 632800 -3561.7365 -3561.7365 0.0054797702 -0.0040177858 0.021661255 -0.0012041586 -3561.7365 0 632900 -3561.7365 -3561.7365 -0.00026074265 -0.0020726331 0.00085813271 0.00043227241 -3561.7365 0 633000 -3561.7365 -3561.7365 -9.4839241e-07 -6.911377e-05 0.00010589174 -3.9623148e-05 -3561.7365 0 633100 -3561.7365 -3561.7365 3.7829217e-08 2.1736625e-07 -6.4485475e-08 -3.9393125e-08 -3561.7365 0 633200 -3561.7365 -3561.7365 -7.6453896e-08 -8.9152743e-08 -1.4329144e-09 -1.3877603e-07 -3561.7365 0 633223 -3561.7365 -3561.7365 -8.0199924e-08 -1.4760496e-07 -3.2091776e-07 2.2792295e-07 -3561.7365 0 Loop time of 3.61601 on 1 procs for 1227 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 = -3561.50259915 -3561.73654187 -3561.73654187 Force two-norm initial, final = 37.9753 4.5307e-10 Force max component initial, final = 36.3251 3.39766e-10 Final line search alpha, max atom move = 1 3.39766e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6055 | 2.6055 | 2.6055 | 0.0 | 72.06 Neigh | 0.57346 | 0.57346 | 0.57346 | 0.0 | 15.86 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 3.55 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.04 Other | | 0.3068 | | | 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: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 277 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633223 -3560.791 -3560.791 4564.9166 1026.8986 -1176.2615 13844.113 -3560.791 0 633300 -3560.8308 -3560.8308 -60.675784 -35.326875 -69.043613 -77.656864 -3560.8308 0 633400 -3560.8313 -3560.8313 7.3380381 -5.7191745 31.790786 -4.0574971 -3560.8313 0 633500 -3560.8313 -3560.8313 -40.252796 -31.322273 -11.851639 -77.584476 -3560.8313 0 633600 -3560.8313 -3560.8313 1.9977951 7.0090685 -2.1283956 1.1127123 -3560.8313 0 633700 -3560.8313 -3560.8313 2.6689055 0.73071583 11.049029 -3.7730281 -3560.8313 0 633800 -3560.8313 -3560.8313 -0.02647219 0.040145147 -0.080051598 -0.039510118 -3560.8313 0 633900 -3560.8313 -3560.8313 -0.069834441 -0.013443237 -0.13420755 -0.061852533 -3560.8313 0 634000 -3560.8313 -3560.8313 -1.6735389e-06 1.2607966e-07 -3.9729245e-06 -1.1737718e-06 -3560.8313 0 634044 -3560.8313 -3560.8313 -5.9593981e-07 -1.9444115e-06 -2.8560114e-06 3.0126035e-06 -3560.8313 0 Loop time of 2.05084 on 1 procs for 821 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 = -3560.79099883 -3560.83132493 -3560.83132493 Force two-norm initial, final = 15.3521 5.56372e-09 Force max component initial, final = 14.6581 3.18968e-09 Final line search alpha, max atom move = 1 3.18968e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3836 | 1.3836 | 1.3836 | 0.0 | 67.47 Neigh | 0.38046 | 0.38046 | 0.38046 | 0.0 | 18.55 Comm | 0.090792 | 0.090792 | 0.090792 | 0.0 | 4.43 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.04 Other | | 0.1949 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 265 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 : 634044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634044 -3558.5767 -3558.5767 10944.452 -2206.6825 1436.0574 33603.981 -3558.5767 0 634100 -3558.7881 -3558.7881 22.465482 1054.4882 228.00198 -1215.0937 -3558.7881 0 634200 -3558.7943 -3558.7943 50.305919 56.720663 54.600562 39.596532 -3558.7943 0 634300 -3558.7944 -3558.7944 -20.891355 21.302879 -80.805153 -3.1717901 -3558.7944 0 634400 -3558.7944 -3558.7944 3.4416864 3.9802844 5.9126239 0.43215084 -3558.7944 0 634500 -3558.7944 -3558.7944 2.1300249 0.82872673 2.7114209 2.8499271 -3558.7944 0 634600 -3558.7944 -3558.7944 -0.080900323 -0.09580494 -0.5239417 0.37704567 -3558.7944 0 634700 -3558.7944 -3558.7944 -0.03424086 -0.10042064 -0.2360343 0.23373236 -3558.7944 0 634800 -3558.7944 -3558.7944 -0.00080731567 -0.00083122653 -0.00077658902 -0.00081413148 -3558.7944 0 634900 -3558.7944 -3558.7944 8.3570266e-06 7.8864101e-06 1.5893719e-05 1.2909508e-06 -3558.7944 0 635000 -3558.7944 -3558.7944 5.4127988e-07 1.1407921e-07 7.196385e-07 7.9012194e-07 -3558.7944 0 635008 -3558.7944 -3558.7944 1.4457739e-08 2.6096005e-08 -1.5688967e-08 3.2966178e-08 -3558.7944 0 Loop time of 2.63952 on 1 procs for 964 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 = -3558.57674815 -3558.79438333 -3558.79438333 Force two-norm initial, final = 37.1243 1.42202e-10 Force max component initial, final = 35.5871 3.49106e-11 Final line search alpha, max atom move = 1 3.49106e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8488 | 1.8488 | 1.8488 | 0.0 | 70.04 Neigh | 0.47697 | 0.47697 | 0.47697 | 0.0 | 18.07 Comm | 0.088738 | 0.088738 | 0.088738 | 0.0 | 3.36 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.04 Other | | 0.2236 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 266 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 : 635008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635008 -3556.8435 -3556.8435 9519.0778 -2300.5291 1284.7191 29573.043 -3556.8435 0 635100 -3557.0131 -3557.0131 -179.95458 -61.428445 -78.42722 -400.00808 -3557.0131 0 635200 -3557.0144 -3557.0144 -16.65703 -152.86103 146.60577 -43.715828 -3557.0144 0 635300 -3557.0145 -3557.0145 -5.3746172 -4.0227344 -4.8173995 -7.2837176 -3557.0145 0 635400 -3557.0145 -3557.0145 5.2136561 10.064582 3.6086037 1.9677824 -3557.0145 0 635500 -3557.0145 -3557.0145 -1.8160293 0.24958947 -4.4966271 -1.2010502 -3557.0145 0 635600 -3557.0145 -3557.0145 -1.4113093 -1.2823753 -1.3991324 -1.5524203 -3557.0145 0 635700 -3557.0145 -3557.0145 0.8822928 1.1493783 1.1830144 0.31448571 -3557.0145 0 635800 -3557.0145 -3557.0145 0.027297965 0.0077982972 0.047599249 0.026496349 -3557.0145 0 635900 -3557.0145 -3557.0145 0.01798878 0.012826139 0.028760955 0.012379247 -3557.0145 0 636000 -3557.0145 -3557.0145 0.00032613305 0.00036985171 0.00016145747 0.00044708997 -3557.0145 0 636100 -3557.0145 -3557.0145 0.00034244441 0.00028087001 0.00024219574 0.00050426747 -3557.0145 0 636200 -3557.0145 -3557.0145 -2.3075519e-07 -4.2716435e-07 -2.6656444e-07 1.4632231e-09 -3557.0145 0 636222 -3557.0145 -3557.0145 -1.7878725e-08 6.5238972e-08 -1.8628372e-07 6.7408569e-08 -3557.0145 0 Loop time of 3.04911 on 1 procs for 1214 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 = -3556.84351672 -3557.01446218 -3557.01446218 Force two-norm initial, final = 32.7007 2.27286e-10 Force max component initial, final = 31.3333 1.97447e-10 Final line search alpha, max atom move = 1 1.97447e-10 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3265 | 2.3265 | 2.3265 | 0.0 | 76.30 Neigh | 0.27901 | 0.27901 | 0.27901 | 0.0 | 9.15 Comm | 0.15771 | 0.15771 | 0.15771 | 0.0 | 5.17 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.05 Other | | 0.2842 | | | 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: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 206 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636222 -3555.3908 -3555.3908 8012.0178 -2226.3496 1199.9817 25062.421 -3555.3908 0 636300 -3555.5117 -3555.5117 -1726.186 -747.62244 -1562.6904 -2868.2452 -3555.5117 0 636400 -3555.5144 -3555.5144 31.144783 -44.003446 88.803252 48.634542 -3555.5144 0 636500 -3555.5144 -3555.5144 4.2849514 -2.1669696 13.259114 1.7627098 -3555.5144 0 636600 -3555.5144 -3555.5144 -1.8302617 -2.5429997 -0.34779871 -2.5999869 -3555.5144 0 636700 -3555.5144 -3555.5144 -0.56767866 -0.90269723 -0.15877648 -0.64156227 -3555.5144 0 636800 -3555.5144 -3555.5144 0.39339359 -1.1365341 0.99648095 1.3202339 -3555.5144 0 636900 -3555.5144 -3555.5144 0.17900565 0.33626954 0.21392897 -0.013181559 -3555.5144 0 637000 -3555.5144 -3555.5144 -0.0072091935 -0.058639547 -0.017660286 0.054672253 -3555.5144 0 637100 -3555.5144 -3555.5144 -8.6040937e-05 -0.0015050006 -0.0016305013 0.002877379 -3555.5144 0 637200 -3555.5144 -3555.5144 -2.2319546e-05 8.0426524e-05 7.9434058e-05 -0.00022681922 -3555.5144 0 637300 -3555.5144 -3555.5144 4.6504268e-06 4.4187603e-05 -3.6800498e-05 6.5641751e-06 -3555.5144 0 637303 -3555.5144 -3555.5144 -1.706718e-05 -3.4945987e-05 -2.6100114e-05 9.8445618e-06 -3555.5144 0 Loop time of 3.32589 on 1 procs for 1081 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 = -3555.39080237 -3555.51443086 -3555.51443086 Force two-norm initial, final = 27.7378 5.01135e-08 Force max component initial, final = 26.5656 3.70577e-08 Final line search alpha, max atom move = 1 3.70577e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3391 | 2.3391 | 2.3391 | 0.0 | 70.33 Neigh | 0.55247 | 0.55247 | 0.55247 | 0.0 | 16.61 Comm | 0.094446 | 0.094446 | 0.094446 | 0.0 | 2.84 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.04 Other | | 0.3382 | | | 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: 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 = 276 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637303 -3554.2158 -3554.2158 6521.2359 -1876.2492 938.80884 20501.148 -3554.2158 0 637400 -3554.2985 -3554.2985 27.025858 224.28206 181.20713 -324.41161 -3554.2985 0 637500 -3554.2989 -3554.2989 -58.735695 -74.336208 3.2944716 -105.16535 -3554.2989 0 637600 -3554.2989 -3554.2989 65.084462 88.276459 23.727577 83.24935 -3554.2989 0 637700 -3554.2989 -3554.2989 -0.88635834 -1.1826164 -1.5831941 0.10673544 -3554.2989 0 637800 -3554.2989 -3554.2989 -6.0490039 -16.317762 0.022799118 -1.8520492 -3554.2989 0 637900 -3554.2989 -3554.2989 0.016476744 0.047348302 -0.0055241312 0.0076060613 -3554.2989 0 638000 -3554.2989 -3554.2989 3.0330249e-05 2.3941365e-05 4.2353276e-05 2.4696107e-05 -3554.2989 0 638100 -3554.2989 -3554.2989 -1.6522786e-06 8.0423488e-07 -1.1251576e-06 -4.635913e-06 -3554.2989 0 638157 -3554.2989 -3554.2989 2.8369833e-08 3.0761035e-08 5.3725384e-08 6.2307979e-10 -3554.2989 0 Loop time of 2.13805 on 1 procs for 854 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 = -3554.2157709 -3554.29890309 -3554.29890309 Force two-norm initial, final = 22.6787 1.52848e-10 Force max component initial, final = 21.7389 5.69849e-11 Final line search alpha, max atom move = 1 5.69849e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 65.88 Neigh | 0.42435 | 0.42435 | 0.42435 | 0.0 | 19.85 Comm | 0.066063 | 0.066063 | 0.066063 | 0.0 | 3.09 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.05 Other | | 0.2378 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638157 -3553.3137 -3553.3137 5019.1364 -1457.5578 730.54816 15784.419 -3553.3137 0 638200 -3553.3613 -3553.3613 -161.87572 -235.17353 -41.106535 -209.34708 -3553.3613 0 638300 -3553.3634 -3553.3634 -52.685808 -4.3760256 -41.498512 -112.18289 -3553.3634 0 638400 -3553.3635 -3553.3635 5.3756823 1.5614792 9.9149303 4.6506376 -3553.3635 0 638500 -3553.3635 -3553.3635 26.794739 52.99536 42.98558 -15.596724 -3553.3635 0 638600 -3553.3635 -3553.3635 0.27254113 0.18669001 0.63051241 0.00042096284 -3553.3635 0 638700 -3553.3635 -3553.3635 -0.0041815513 -0.036858639 0.00065149248 0.023662493 -3553.3635 0 638800 -3553.3635 -3553.3635 0.010019719 0.012996664 0.00047860692 0.016583884 -3553.3635 0 638900 -3553.3635 -3553.3635 -3.8130688e-06 1.1571473e-05 -6.7459097e-05 4.4448418e-05 -3553.3635 0 638983 -3553.3635 -3553.3635 -1.4993436e-07 -2.9881728e-07 -1.3971888e-07 -1.1266911e-08 -3553.3635 0 Loop time of 1.9362 on 1 procs for 826 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 = -3553.3136509 -3553.36345682 -3553.36345682 Force two-norm initial, final = 17.4583 3.55427e-10 Force max component initial, final = 16.7426 3.17042e-10 Final line search alpha, max atom move = 1 3.17042e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 72.81 Neigh | 0.27878 | 0.27878 | 0.27878 | 0.0 | 14.40 Comm | 0.079352 | 0.079352 | 0.079352 | 0.0 | 4.10 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.05 Other | | 0.1672 | | | 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: 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 = 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 : 638983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638983 -3552.6772 -3552.6772 3396.1436 -1346.706 457.3208 11077.816 -3552.6772 0 639000 -3552.6987 -3552.6987 -774.49246 -682.13546 -1129.3966 -511.94534 -3552.6987 0 639100 -3552.702 -3552.702 71.893591 38.85525 141.71816 35.107361 -3552.702 0 639200 -3552.7021 -3552.7021 -5.4936639 1.1942248 -5.7126254 -11.962591 -3552.7021 0 639300 -3552.7021 -3552.7021 17.025546 12.200336 -24.11305 62.989352 -3552.7021 0 639400 -3552.7021 -3552.7021 0.4066552 0.14643096 0.48711337 0.58642126 -3552.7021 0 639500 -3552.7021 -3552.7021 0.78908831 -0.83101734 1.0338488 2.1644335 -3552.7021 0 639600 -3552.7021 -3552.7021 0.014154307 0.065823738 0.029369508 -0.052730326 -3552.7021 0 639700 -3552.7021 -3552.7021 0.00014096702 0.00020411274 0.00015340434 6.5383968e-05 -3552.7021 0 639800 -3552.7021 -3552.7021 2.3634886e-07 7.8981536e-07 -6.6413937e-07 5.8337057e-07 -3552.7021 0 639824 -3552.7021 -3552.7021 -2.3910722e-08 6.3137351e-08 -2.4533667e-08 -1.1033585e-07 -3552.7021 0 Loop time of 2.47838 on 1 procs for 841 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 = -3552.67716775 -3552.70213125 -3552.70213125 Force two-norm initial, final = 12.2853 2.60676e-10 Force max component initial, final = 11.7532 1.17062e-10 Final line search alpha, max atom move = 1 1.17062e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8129 | 1.8129 | 1.8129 | 0.0 | 73.15 Neigh | 0.31765 | 0.31765 | 0.31765 | 0.0 | 12.82 Comm | 0.090626 | 0.090626 | 0.090626 | 0.0 | 3.66 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.04 Other | | 0.256 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 639824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639824 -3552.2989 -3552.2989 2207.5056 -485.53076 358.59021 6749.4575 -3552.2989 0 639900 -3552.3079 -3552.3079 85.960083 122.66094 58.474939 76.744367 -3552.3079 0 640000 -3552.308 -3552.308 2.4614121 1.2075432 0.38586258 5.7908305 -3552.308 0 640100 -3552.308 -3552.308 -2.122342 -4.1303988 -3.3841303 1.1475032 -3552.308 0 640200 -3552.308 -3552.308 -2.3653214 1.1924072 -0.52357295 -7.7647986 -3552.308 0 640300 -3552.308 -3552.308 -0.00438517 0.0068120816 -0.015346318 -0.0046212736 -3552.308 0 640400 -3552.308 -3552.308 0.0071649543 0.0047650936 0.0085790295 0.0081507398 -3552.308 0 640500 -3552.308 -3552.308 0.000545607 0.00096622251 0.0011480027 -0.00047740422 -3552.308 0 640600 -3552.308 -3552.308 -2.4609451e-06 -3.3711145e-06 -1.9921442e-06 -2.0195767e-06 -3552.308 0 640637 -3552.308 -3552.308 8.4451918e-07 1.2780246e-06 9.1249663e-08 1.1642832e-06 -3552.308 0 Loop time of 2.24866 on 1 procs for 813 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 = -3552.29889106 -3552.30801551 -3552.30801551 Force two-norm initial, final = 7.44362 1.95745e-09 Force max component initial, final = 7.16218 1.35633e-09 Final line search alpha, max atom move = 1 1.35633e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6915 | 1.6915 | 1.6915 | 0.0 | 75.22 Neigh | 0.29767 | 0.29767 | 0.29767 | 0.0 | 13.24 Comm | 0.075633 | 0.075633 | 0.075633 | 0.0 | 3.36 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.1827 | | | 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: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 170 Dangerous builds = 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 : 640637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640637 -3552.1767 -3552.1767 627.05297 -252.68924 77.365958 2056.4822 -3552.1767 0 640700 -3552.1776 -3552.1776 5.1637065 39.387755 -1.5015422 -22.395094 -3552.1776 0 640800 -3552.1776 -3552.1776 -11.832273 7.091677 -13.574131 -29.014366 -3552.1776 0 640852 -3552.1776 -3552.1776 -0.24140318 -0.031228719 0.13165432 -0.82463515 -3552.1776 0 Loop time of 0.696243 on 1 procs for 215 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 = -3552.17667644 -3552.17763219 -3552.17763219 Force two-norm initial, final = 2.2885 0.00122666 Force max component initial, final = 2.18248 0.000875159 Final line search alpha, max atom move = 1 0.000875159 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40799 | 0.40799 | 0.40799 | 0.0 | 58.60 Neigh | 0.1879 | 0.1879 | 0.1879 | 0.0 | 26.99 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 2.94 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Other | | 0.0796 | | | 11.43 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: 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 = 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 : 640852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640852 -3552.3083 -3552.3083 -640.04421 265.70029 -96.778484 -2089.0544 -3552.3083 0 640900 -3552.3092 -3552.3092 133.95773 254.87236 -10.63697 157.63779 -3552.3092 0 641000 -3552.3092 -3552.3092 -3.1818101 -7.4836739 -0.93649356 -1.1252628 -3552.3092 0 641100 -3552.3092 -3552.3092 1.5239549 3.8857027 1.1846213 -0.49845925 -3552.3092 0 641200 -3552.3092 -3552.3092 0.33058146 0.40216145 0.14279819 0.44678473 -3552.3092 0 641300 -3552.3092 -3552.3092 -0.0035551546 0.0073117751 0.024545831 -0.04252307 -3552.3092 0 641302 -3552.3092 -3552.3092 0.1217903 0.11301005 -0.051152997 0.30351385 -3552.3092 0 Loop time of 1.14012 on 1 procs for 450 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 = -3552.30826617 -3552.30920893 -3552.30920893 Force two-norm initial, final = 2.31931 0.000364575 Force max component initial, final = 2.21712 0.00032212 Final line search alpha, max atom move = 1 0.00032212 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79625 | 0.79625 | 0.79625 | 0.0 | 69.84 Neigh | 0.18956 | 0.18956 | 0.18956 | 0.0 | 16.63 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 3.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.04 Other | | 0.1106 | | | 9.70 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: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 104 Dangerous builds = 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 : 641302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641302 -3552.6952 -3552.6952 -1928.9754 700.06328 -225.21262 -6261.7769 -3552.6952 0 641400 -3552.7037 -3552.7037 60.678305 124.08557 161.46873 -103.51939 -3552.7037 0 641500 -3552.7037 -3552.7037 0.2351496 14.455152 2.4608589 -16.210562 -3552.7037 0 641600 -3552.7037 -3552.7037 4.9651658 4.3474608 21.592325 -11.044288 -3552.7037 0 641700 -3552.7037 -3552.7037 -1.3087975 -0.61934865 0.7067868 -4.0138307 -3552.7037 0 641800 -3552.7037 -3552.7037 -0.016319192 -0.016807893 -0.012739071 -0.019410613 -3552.7037 0 641900 -3552.7037 -3552.7037 -5.7462498e-05 -0.00036589737 0.00022099674 -2.7486855e-05 -3552.7037 0 642000 -3552.7037 -3552.7037 5.4895242e-08 2.3515935e-06 -1.1331401e-06 -1.0537677e-06 -3552.7037 0 642030 -3552.7037 -3552.7037 -1.8376291e-07 -3.0432662e-06 7.6438606e-07 1.7275914e-06 -3552.7037 0 Loop time of 1.85918 on 1 procs for 728 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 = -3552.69516157 -3552.70371624 -3552.70371624 Force two-norm initial, final = 6.93473 4.41779e-09 Force max component initial, final = 6.64542 3.22935e-09 Final line search alpha, max atom move = 1 3.22935e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 65.76 Neigh | 0.38721 | 0.38721 | 0.38721 | 0.0 | 20.83 Comm | 0.073763 | 0.073763 | 0.073763 | 0.0 | 3.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.1746 | | | 9.39 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 642030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642030 -3553.3408 -3553.3408 -3219.6662 1136.1257 -434.66951 -10360.455 -3553.3408 0 642100 -3553.3641 -3553.3641 -21.715611 164.75836 -117.92691 -111.97829 -3553.3641 0 642200 -3553.3645 -3553.3645 7.6938955 7.1138999 2.0012036 13.966583 -3553.3645 0 642300 -3553.3646 -3553.3646 31.792368 -10.413367 44.35347 61.437003 -3553.3646 0 642400 -3553.3646 -3553.3646 14.485964 10.407717 23.286347 9.7638278 -3553.3646 0 642500 -3553.3646 -3553.3646 0.027619926 -0.082267219 0.27368627 -0.10855927 -3553.3646 0 642600 -3553.3646 -3553.3646 0.056517375 0.15225101 -0.19878578 0.2160869 -3553.3646 0 642700 -3553.3646 -3553.3646 0.18279662 0.30481359 -0.057213135 0.3007894 -3553.3646 0 642800 -3553.3646 -3553.3646 -0.00027370465 0.0025949739 -0.00057129619 -0.0028447916 -3553.3646 0 642900 -3553.3646 -3553.3646 -9.8951941e-05 -0.0002958345 -0.00016158729 0.00016056596 -3553.3646 0 642955 -3553.3646 -3553.3646 5.6497726e-08 -7.5141575e-07 5.1691075e-07 4.0399818e-07 -3553.3646 0 Loop time of 1.98988 on 1 procs for 925 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 = -3553.34078274 -3553.36455816 -3553.36455816 Force two-norm initial, final = 11.4717 1.94693e-09 Force max component initial, final = 10.9941 7.97218e-10 Final line search alpha, max atom move = 1 7.97218e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 73.12 Neigh | 0.27099 | 0.27099 | 0.27099 | 0.0 | 13.62 Comm | 0.093379 | 0.093379 | 0.093379 | 0.0 | 4.69 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.05 Other | | 0.1693 | | | 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: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 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 : 642955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642955 -3554.2517 -3554.2517 -4571.3173 1279.5873 -655.01719 -14338.522 -3554.2517 0 643000 -3554.2959 -3554.2959 -187.5599 70.70475 -224.56085 -408.8236 -3554.2959 0 643100 -3554.2981 -3554.2981 -191.53276 -201.97394 -206.38166 -166.24268 -3554.2981 0 643200 -3554.2982 -3554.2982 19.185672 -18.282863 40.875435 34.964444 -3554.2982 0 643300 -3554.2982 -3554.2982 -16.839492 -28.965854 2.552825 -24.105447 -3554.2982 0 643400 -3554.2982 -3554.2982 -0.1099948 -0.85653831 0.18550196 0.34105195 -3554.2982 0 643500 -3554.2982 -3554.2982 -0.027983703 -0.047820056 -0.0045476338 -0.03158342 -3554.2982 0 643600 -3554.2982 -3554.2982 -0.18410376 -0.21790974 -0.43587546 0.10147393 -3554.2982 0 643700 -3554.2982 -3554.2982 0.0028083714 0.0094537625 -0.0051853179 0.0041566697 -3554.2982 0 643734 -3554.2982 -3554.2982 0.0066230354 0.0072498203 0.010596163 0.0020231233 -3554.2982 0 Loop time of 1.85625 on 1 procs for 779 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 = -3554.25166343 -3554.29816104 -3554.29816104 Force two-norm initial, final = 15.8516 1.39253e-05 Force max component initial, final = 15.2128 1.12397e-05 Final line search alpha, max atom move = 1 1.12397e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2764 | 1.2764 | 1.2764 | 0.0 | 68.76 Neigh | 0.35495 | 0.35495 | 0.35495 | 0.0 | 19.12 Comm | 0.07606 | 0.07606 | 0.07606 | 0.0 | 4.10 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.05 Other | | 0.1477 | | | 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: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 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 : 643734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643734 -3555.4351 -3555.4351 -5789.8519 1606.6962 -817.34218 -18158.91 -3555.4351 0 643800 -3555.5091 -3555.5091 -526.8443 44.625103 -1055.5803 -569.57773 -3555.5091 0 643900 -3555.5112 -3555.5112 -4.7780885 12.967782 -6.9725768 -20.329471 -3555.5112 0 644000 -3555.5113 -3555.5113 -10.502138 -25.699985 3.0620844 -8.8685118 -3555.5113 0 644100 -3555.5113 -3555.5113 10.909698 4.8279741 14.517452 13.383667 -3555.5113 0 644200 -3555.5113 -3555.5113 -1.6980145 -4.8401432 0.51451629 -0.7684166 -3555.5113 0 644300 -3555.5113 -3555.5113 -1.4636867 -2.9945491 -2.8504709 1.4539601 -3555.5113 0 644400 -3555.5113 -3555.5113 0.6973615 0.94249549 0.13810308 1.0114859 -3555.5113 0 644500 -3555.5113 -3555.5113 -0.19088654 -0.47942444 -0.059898061 -0.033337124 -3555.5113 0 644600 -3555.5113 -3555.5113 -0.11802538 -0.1371102 -0.13742217 -0.079543756 -3555.5113 0 644650 -3555.5113 -3555.5113 0.47728965 0.76007031 0.42354547 0.24825318 -3555.5113 0 Loop time of 2.08603 on 1 procs for 916 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 = -3555.43514346 -3555.51134495 -3555.51134495 Force two-norm initial, final = 20.0771 0.000972696 Force max component initial, final = 19.2614 0.000805937 Final line search alpha, max atom move = 1 0.000805937 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4491 | 1.4491 | 1.4491 | 0.0 | 69.46 Neigh | 0.36309 | 0.36309 | 0.36309 | 0.0 | 17.41 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 3.74 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.1944 | | | 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: 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 = 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 : 644650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644650 -3556.896 -3556.896 -7102.649 1731.3551 -1135.4163 -21903.886 -3556.896 0 644700 -3557.0022 -3557.0022 -1294.5522 -789.85141 -2107.3293 -986.47593 -3557.0022 0 644800 -3557.0085 -3557.0085 296.57336 105.12654 338.35938 446.23417 -3557.0085 0 644900 -3557.0087 -3557.0087 -16.763787 -33.931447 11.681306 -28.041219 -3557.0087 0 645000 -3557.0087 -3557.0087 -0.0091864884 4.507652 -6.7161115 2.1808999 -3557.0087 0 645100 -3557.0087 -3557.0087 -0.91635773 -0.5187114 -0.90567302 -1.3246888 -3557.0087 0 645200 -3557.0087 -3557.0087 1.2617553 0.14010123 6.0111159 -2.3659513 -3557.0087 0 645300 -3557.0087 -3557.0087 -0.045753766 -0.021219918 -0.088433172 -0.027608208 -3557.0087 0 645400 -3557.0087 -3557.0087 -5.6951151e-07 -1.7533058e-06 1.1334797e-05 -1.1290026e-05 -3557.0087 0 645441 -3557.0087 -3557.0087 2.1134558e-06 4.5246093e-06 1.3378872e-06 4.7787085e-07 -3557.0087 0 Loop time of 2.70873 on 1 procs for 791 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 = -3556.89604006 -3557.00866996 -3557.00866996 Force two-norm initial, final = 24.2052 5.04497e-09 Force max component initial, final = 23.2265 4.79577e-09 Final line search alpha, max atom move = 1 4.79577e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7244 | 1.7244 | 1.7244 | 0.0 | 63.66 Neigh | 0.59809 | 0.59809 | 0.59809 | 0.0 | 22.08 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 4.08 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2747 | | | 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 = 282 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 : 645441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645441 -3558.6336 -3558.6336 -8176.5225 1776.9524 -1200.1773 -25106.343 -3558.6336 0 645500 -3558.7802 -3558.7802 -1367.4667 -1344.0355 -1790.7708 -967.59366 -3558.7802 0 645600 -3558.7862 -3558.7862 -78.859911 215.79852 -327.67561 -124.70264 -3558.7862 0 645700 -3558.7864 -3558.7864 -8.6694709 -7.9895022 -23.369959 5.3510488 -3558.7864 0 645800 -3558.7865 -3558.7865 -2.3077161 5.5851121 4.695733 -17.203993 -3558.7865 0 645900 -3558.7865 -3558.7865 1.6105689 -5.3349052 5.4098051 4.7568068 -3558.7865 0 646000 -3558.7865 -3558.7865 -0.51432099 -1.0199175 -0.49904468 -0.024000796 -3558.7865 0 646100 -3558.7865 -3558.7865 -0.026834614 -0.1685248 0.028950705 0.059070253 -3558.7865 0 646200 -3558.7865 -3558.7865 -0.0019496433 -0.0016710738 -0.0018920482 -0.002285808 -3558.7865 0 646300 -3558.7865 -3558.7865 -1.6126517e-06 1.4426989e-05 -6.5766881e-06 -1.2688256e-05 -3558.7865 0 646400 -3558.7865 -3558.7865 -3.9190378e-07 1.3649722e-07 -3.6851772e-07 -9.4369083e-07 -3558.7865 0 646454 -3558.7865 -3558.7865 -1.7372806e-08 -4.9322537e-08 8.2906243e-08 -8.5702125e-08 -3558.7865 0 Loop time of 2.48815 on 1 procs for 1013 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 = -3558.63362278 -3558.78646676 -3558.78646676 Force two-norm initial, final = 27.7391 1.41602e-10 Force max component initial, final = 26.6122 9.08441e-11 Final line search alpha, max atom move = 1 9.08441e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 73.90 Neigh | 0.36077 | 0.36077 | 0.36077 | 0.0 | 14.50 Comm | 0.079145 | 0.079145 | 0.079145 | 0.0 | 3.18 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.05 Other | | 0.2081 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 274 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646454 -3560.6266 -3560.6266 -9118.4143 1747.8195 -1163.9125 -27939.15 -3560.6266 0 646500 -3560.8084 -3560.8084 436.39113 1099.2854 1153.8567 -943.96879 -3560.8084 0 646600 -3560.8172 -3560.8172 176.24356 420.59022 -219.42769 327.56814 -3560.8172 0 646700 -3560.8178 -3560.8178 8.3216932 40.068951 31.519288 -46.623159 -3560.8178 0 646800 -3560.8178 -3560.8178 1.1310496 13.68691 -4.9311721 -5.3625893 -3560.8178 0 646900 -3560.8178 -3560.8178 -1.2915506 -2.3179609 -2.5747444 1.0180534 -3560.8178 0 646910 -3560.8178 -3560.8178 -0.52062004 -0.61150348 -0.099236785 -0.85111985 -3560.8178 0 Loop time of 1.86529 on 1 procs for 456 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 = -3560.62656326 -3560.81781926 -3560.81781926 Force two-norm initial, final = 30.8474 0.0019151 Force max component initial, final = 29.6021 0.000901806 Final line search alpha, max atom move = 1 0.000901806 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 57.79 Neigh | 0.53422 | 0.53422 | 0.53422 | 0.0 | 28.64 Comm | 0.11981 | 0.11981 | 0.11981 | 0.0 | 6.42 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.03 Other | | 0.1326 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 281 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 : 646910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646910 -3562.8189 -3562.8189 -9681.4141 1489.0286 -1151.2237 -29382.047 -3562.8189 0 647000 -3563.0318 -3563.0318 975.06686 1095.5484 668.43855 1161.2136 -3563.0318 0 647100 -3563.0375 -3563.0375 122.62307 80.824033 202.2582 84.786968 -3563.0375 0 647200 -3563.0376 -3563.0376 8.13078 -9.59441 -13.162421 47.149171 -3563.0376 0 647300 -3563.0376 -3563.0376 1.7328952 1.830066 1.4263925 1.9422272 -3563.0376 0 647400 -3563.0376 -3563.0376 1.2101643 3.4835108 -4.1884533 4.3354354 -3563.0376 0 647500 -3563.0376 -3563.0376 -0.014870013 -0.11838757 -0.13354824 0.20732577 -3563.0376 0 647600 -3563.0376 -3563.0376 -0.031152462 -0.026346035 -0.030258408 -0.036852943 -3563.0376 0 647610 -3563.0376 -3563.0376 -0.055772092 -0.05178727 -0.03783184 -0.077697164 -3563.0376 0 Loop time of 1.44278 on 1 procs for 700 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 = -3562.81890407 -3563.03760268 -3563.03760268 Force two-norm initial, final = 32.4544 0.000108888 Force max component initial, final = 31.116 8.22866e-05 Final line search alpha, max atom move = 1 8.22866e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95633 | 0.95633 | 0.95633 | 0.0 | 66.28 Neigh | 0.30981 | 0.30981 | 0.30981 | 0.0 | 21.47 Comm | 0.056806 | 0.056806 | 0.056806 | 0.0 | 3.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.1189 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 288 Dangerous builds = 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 : 647610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647610 -3565.0908 -3565.0908 -9982.2529 780.34169 -1066.8149 -29660.286 -3565.0908 0 647700 -3565.3131 -3565.3131 -211.83887 -192.14076 -202.04744 -241.32841 -3565.3131 0 647800 -3565.3151 -3565.3151 -200.92799 -272.37594 -257.16221 -73.245822 -3565.3151 0 647900 -3565.3153 -3565.3153 -63.838789 138.576 -193.89559 -136.19677 -3565.3153 0 648000 -3565.3153 -3565.3153 -0.97287834 -2.7013479 -1.3250497 1.1077626 -3565.3153 0 648048 -3565.3153 -3565.3153 -0.87924096 -0.39984751 -0.81735837 -1.420517 -3565.3153 0 Loop time of 0.986957 on 1 procs for 438 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 = -3565.09078038 -3565.31529004 -3565.31529004 Force two-norm initial, final = 32.7311 0.00251755 Force max component initial, final = 31.3953 0.00150371 Final line search alpha, max atom move = 1 0.00150371 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60397 | 0.60397 | 0.60397 | 0.0 | 61.20 Neigh | 0.27634 | 0.27634 | 0.27634 | 0.0 | 28.00 Comm | 0.039367 | 0.039367 | 0.039367 | 0.0 | 3.99 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.05 Other | | 0.06671 | | | 6.76 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: 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 = 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 : 648048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648048 -3567.2454 -3567.2454 -9068.66 152.31918 -411.37437 -26946.925 -3567.2454 0 648100 -3567.427 -3567.427 243.5401 -1165.0496 404.88798 1490.7819 -3567.427 0 648200 -3567.4349 -3567.4349 122.70618 97.432504 -103.60535 374.29139 -3567.4349 0 648300 -3567.4351 -3567.4351 4.7830952 38.066194 -18.017907 -5.6990015 -3567.4351 0 648400 -3567.4352 -3567.4352 -2.8915353 -2.2610658 -3.6048626 -2.8086775 -3567.4352 0 648500 -3567.4352 -3567.4352 2.4444854 1.8005374 3.2708076 2.2621113 -3567.4352 0 648594 -3567.4352 -3567.4352 -0.079013459 0.14810385 -0.43682077 0.051676537 -3567.4352 0 Loop time of 1.12974 on 1 procs for 546 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 = -3567.24535938 -3567.43515226 -3567.43515226 Force two-norm initial, final = 29.7515 0.000643916 Force max component initial, final = 28.5094 0.000461968 Final line search alpha, max atom move = 1 0.000461968 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71685 | 0.71685 | 0.71685 | 0.0 | 63.45 Neigh | 0.28279 | 0.28279 | 0.28279 | 0.0 | 25.03 Comm | 0.045926 | 0.045926 | 0.045926 | 0.0 | 4.07 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.08342 | | | 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: 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 = 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 : 648594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648594 -3568.985 -3568.985 -7163.7968 -792.77164 362.72004 -21061.339 -3568.985 0 648600 -3569.0632 -3569.0632 -3040.1103 -4556.2522 -4156.1027 -407.97594 -3569.0632 0 648700 -3569.0999 -3569.0999 -20.324722 92.463881 -145.29757 -8.1404761 -3569.0999 0 648800 -3569.1002 -3569.1002 16.199325 -5.44448 22.492465 31.549989 -3569.1002 0 648900 -3569.1002 -3569.1002 -2.2912234 7.5636214 -12.63971 -1.7975815 -3569.1002 0 649000 -3569.1002 -3569.1002 -0.22778969 1.1777699 -0.90813801 -0.953001 -3569.1002 0 649100 -3569.1002 -3569.1002 0.059104067 0.084461942 -0.11567213 0.20852239 -3569.1002 0 649200 -3569.1002 -3569.1002 0.060568958 0.089772702 0.017569411 0.07436476 -3569.1002 0 649300 -3569.1002 -3569.1002 0.07584697 0.079505606 0.073821736 0.074213567 -3569.1002 0 649400 -3569.1002 -3569.1002 0.00067862353 0.00071485946 0.00073989229 0.00058111885 -3569.1002 0 649500 -3569.1002 -3569.1002 2.6256265e-06 5.2743234e-06 3.1329239e-07 2.2892636e-06 -3569.1002 0 649534 -3569.1002 -3569.1002 8.2446696e-08 1.0073803e-07 5.0979469e-08 9.5622592e-08 -3569.1002 0 Loop time of 2.31703 on 1 procs for 940 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 = -3568.98497473 -3569.1001854 -3569.1001854 Force two-norm initial, final = 23.2883 2.10048e-10 Force max component initial, final = 22.2728 1.0649e-10 Final line search alpha, max atom move = 1 1.0649e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 68.56 Neigh | 0.42974 | 0.42974 | 0.42974 | 0.0 | 18.55 Comm | 0.092038 | 0.092038 | 0.092038 | 0.0 | 3.97 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.04 Other | | 0.2053 | | | 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: 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 = 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 : 649534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649534 -3569.9674 -3569.9674 -4106.0143 -1957.1114 1269.8532 -11630.785 -3569.9674 0 649600 -3569.9999 -3569.9999 -361.2291 38.026652 -1559.2689 437.55493 -3569.9999 0 649700 -3570.0013 -3570.0013 9.20709 1.189063 25.756416 0.67579076 -3570.0013 0 649800 -3570.0013 -3570.0013 5.0454282 -12.733807 -36.227652 64.097744 -3570.0013 0 649900 -3570.0013 -3570.0013 0.77691144 -3.389998 0.23584306 5.4848892 -3570.0013 0 650000 -3570.0013 -3570.0013 0.16097048 0.34707197 0.27526572 -0.13942625 -3570.0013 0 650100 -3570.0013 -3570.0013 0.13906675 0.080185687 -0.019137629 0.35615218 -3570.0013 0 650122 -3570.0013 -3570.0013 0.076305772 0.083292036 0.024374172 0.12125111 -3570.0013 0 Loop time of 1.45926 on 1 procs for 588 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 = -3569.9673593 -3570.00131261 -3570.00131261 Force two-norm initial, final = 13.0849 0.0002387 Force max component initial, final = 12.2959 0.00012819 Final line search alpha, max atom move = 1 0.00012819 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97922 | 0.97922 | 0.97922 | 0.0 | 67.10 Neigh | 0.25042 | 0.25042 | 0.25042 | 0.0 | 17.16 Comm | 0.075077 | 0.075077 | 0.075077 | 0.0 | 5.14 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.1537 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 202 Dangerous builds = 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 : 650122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650122 -3569.9744 -3569.9744 -6.2388599 -2928.7387 2472.2416 437.78045 -3569.9744 0 650200 -3569.9747 -3569.9747 -2.0033048 25.217321 -14.626749 -16.600486 -3569.9747 0 650300 -3569.9747 -3569.9747 -0.46592138 0.042724163 0.50730255 -1.9477909 -3569.9747 0 650400 -3569.9747 -3569.9747 0.21404643 0.076055233 0.70584317 -0.13975911 -3569.9747 0 650500 -3569.9747 -3569.9747 0.10138942 -0.052354965 0.51644513 -0.15992191 -3569.9747 0 650600 -3569.9747 -3569.9747 -0.022384155 0.0054211985 -0.040766708 -0.031806955 -3569.9747 0 650700 -3569.9747 -3569.9747 0.026135655 -0.0024528547 0.030519229 0.05034059 -3569.9747 0 650800 -3569.9747 -3569.9747 0.011730519 -0.021021347 0.0055161768 0.050696727 -3569.9747 0 650866 -3569.9747 -3569.9747 0.021620241 0.029084707 0.014183855 0.021592161 -3569.9747 0 Loop time of 1.29817 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.97438545 -3569.97466399 -3569.97466399 Force two-norm initial, final = 4.08033 4.20581e-05 Force max component initial, final = 3.09569 3.07452e-05 Final line search alpha, max atom move = 1 3.07452e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 80.66 Neigh | 0.071491 | 0.071491 | 0.071491 | 0.0 | 5.51 Comm | 0.047216 | 0.047216 | 0.047216 | 0.0 | 3.64 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.07 Other | | 0.1314 | | | 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: 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 = 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 : 650866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650866 -3569.0662 -3569.0662 4006.5268 -3835.2455 3643.858 12210.968 -3569.0662 0 650900 -3569.0991 -3569.0991 2.7909376 118.58544 105.11503 -215.32765 -3569.0991 0 651000 -3569.1013 -3569.1013 -102.70199 -76.998968 -103.39722 -127.70978 -3569.1013 0 651100 -3569.1013 -3569.1013 12.983035 -5.5437422 30.145402 14.347445 -3569.1013 0 651200 -3569.1013 -3569.1013 8.4506571 17.212194 15.690427 -7.5506506 -3569.1013 0 651300 -3569.1013 -3569.1013 3.1121028 5.2462196 0.27279041 3.8172985 -3569.1013 0 651400 -3569.1013 -3569.1013 -0.058396498 -0.089317368 -0.15627534 0.07040321 -3569.1013 0 651500 -3569.1013 -3569.1013 -0.017934786 0.013069218 -0.045107374 -0.0217662 -3569.1013 0 651600 -3569.1013 -3569.1013 -0.0015980791 -0.0023727118 -0.0025036915 8.216585e-05 -3569.1013 0 651700 -3569.1013 -3569.1013 -3.4848672e-07 -5.4561709e-06 4.0004348e-06 4.1027597e-07 -3569.1013 0 651729 -3569.1013 -3569.1013 -3.4734152e-07 -1.8690704e-07 -5.4959575e-08 -8.0015796e-07 -3569.1013 0 Loop time of 1.88151 on 1 procs for 863 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 = -3569.06623798 -3569.10133029 -3569.10133029 Force two-norm initial, final = 14.6162 8.73701e-10 Force max component initial, final = 12.907 8.45724e-10 Final line search alpha, max atom move = 1 8.45724e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 72.38 Neigh | 0.25083 | 0.25083 | 0.25083 | 0.0 | 13.33 Comm | 0.09622 | 0.09622 | 0.09622 | 0.0 | 5.11 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.05 Other | | 0.1714 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 651729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651729 -3567.5478 -3567.5478 7203.4175 -3975.0762 4309.2219 21276.107 -3567.5478 0 651800 -3567.6453 -3567.6453 -339.00008 -453.86057 224.04134 -787.181 -3567.6453 0 651900 -3567.6467 -3567.6467 16.888019 -40.122851 -28.828972 119.61588 -3567.6467 0 652000 -3567.6467 -3567.6467 -114.05397 -105.57067 -157.17538 -79.415861 -3567.6467 0 652100 -3567.6467 -3567.6467 -3.5959229 -4.8503845 -0.62658446 -5.3107999 -3567.6467 0 652200 -3567.6467 -3567.6467 -0.35124451 -0.87934283 -0.43306392 0.25867322 -3567.6467 0 652300 -3567.6467 -3567.6467 0.019246683 -0.042124659 0.1847258 -0.08486109 -3567.6467 0 652400 -3567.6467 -3567.6467 -0.015162166 0.014237227 -0.024508637 -0.035215087 -3567.6467 0 652500 -3567.6467 -3567.6467 -1.1382835e-05 0.00059028524 0.00088884395 -0.0015132777 -3567.6467 0 652600 -3567.6467 -3567.6467 0.00015103895 0.00025457995 0.00019698472 1.5521811e-06 -3567.6467 0 652700 -3567.6467 -3567.6467 -8.8213779e-05 -9.1877622e-05 -0.00019546174 2.2698021e-05 -3567.6467 0 652731 -3567.6467 -3567.6467 1.6672487e-05 -4.409226e-06 -8.6395231e-07 5.5290639e-05 -3567.6467 0 Loop time of 2.27608 on 1 procs for 1002 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 = -3567.54779964 -3567.6467197 -3567.6467197 Force two-norm initial, final = 24.2965 5.89725e-08 Force max component initial, final = 22.4925 5.84476e-08 Final line search alpha, max atom move = 1 5.84476e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.712 | 1.712 | 1.712 | 0.0 | 75.22 Neigh | 0.28769 | 0.28769 | 0.28769 | 0.0 | 12.64 Comm | 0.092097 | 0.092097 | 0.092097 | 0.0 | 4.05 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.05 Other | | 0.1828 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 652731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652731 -3565.781 -3565.781 8667.697 -4128.2084 4402.868 25728.431 -3565.781 0 652800 -3565.9179 -3565.9179 74.743707 493.00418 -154.26691 -114.50615 -3565.9179 0 652900 -3565.9212 -3565.9212 5.9856521 -141.12272 -271.26972 430.34939 -3565.9212 0 653000 -3565.9212 -3565.9212 -44.28029 -68.688479 -3.445059 -60.707333 -3565.9212 0 653100 -3565.9212 -3565.9212 2.1582565 8.0762062 -11.620115 10.018678 -3565.9212 0 653200 -3565.9212 -3565.9212 0.28745225 -2.1205917 1.2840977 1.6988508 -3565.9212 0 653300 -3565.9212 -3565.9212 3.0962149 -17.838701 13.504731 13.622615 -3565.9212 0 653400 -3565.9212 -3565.9212 -0.013343705 -0.055285727 -0.031768507 0.047023118 -3565.9212 0 653493 -3565.9212 -3565.9212 -9.6511758e-05 -0.00052566819 -0.00094748181 0.0011836147 -3565.9212 0 Loop time of 2.08464 on 1 procs for 762 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 = -3565.78095263 -3565.92124451 -3565.92124451 Force two-norm initial, final = 29.1199 1.86261e-06 Force max component initial, final = 27.2071 1.25156e-06 Final line search alpha, max atom move = 1 1.25156e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2591 | 1.2591 | 1.2591 | 0.0 | 60.40 Neigh | 0.57101 | 0.57101 | 0.57101 | 0.0 | 27.39 Comm | 0.066092 | 0.066092 | 0.066092 | 0.0 | 3.17 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.1874 | | | 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: 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 = 317 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 : 653493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653493 -3564.018 -3564.018 8998.1074 -3827.3136 4132.5284 26689.107 -3564.018 0 653500 -3564.1177 -3564.1177 1578.0498 1694.4047 81.492999 2958.2516 -3564.1177 0 653600 -3564.1646 -3564.1646 641.16167 554.25031 697.12261 672.11211 -3564.1646 0 653700 -3564.1657 -3564.1657 6.0091147 -0.86285781 20.955085 -2.0648829 -3564.1657 0 653800 -3564.1657 -3564.1657 6.0892541 11.144165 7.8825395 -0.75894232 -3564.1657 0 653900 -3564.1657 -3564.1657 -0.35321724 0.20531146 -6.9144897 5.6495265 -3564.1657 0 654000 -3564.1657 -3564.1657 2.2865741 2.5930805 2.4459205 1.8207213 -3564.1657 0 654100 -3564.1657 -3564.1657 0.098825308 0.039659069 0.1369995 0.11981735 -3564.1657 0 654200 -3564.1657 -3564.1657 0.0027841599 0.020924263 -0.027348939 0.014777156 -3564.1657 0 654209 -3564.1657 -3564.1657 -0.00049191951 -0.00055053834 -0.00093008675 4.8665556e-06 -3564.1657 0 Loop time of 1.53201 on 1 procs for 716 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 = -3564.0179705 -3564.1657488 -3564.1657488 Force two-norm initial, final = 30.0519 1.31008e-05 Force max component initial, final = 28.2327 2.50378e-06 Final line search alpha, max atom move = 1 2.50378e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9946 | 0.9946 | 0.9946 | 0.0 | 64.92 Neigh | 0.34833 | 0.34833 | 0.34833 | 0.0 | 22.74 Comm | 0.078378 | 0.078378 | 0.078378 | 0.0 | 5.12 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.1098 | | | 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: 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 = 271 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 : 654209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654209 -3562.4122 -3562.4122 8419.3729 -3489.3205 3594.9643 25152.475 -3562.4122 0 654300 -3562.5401 -3562.5401 -228.31801 -158.75274 -405.32774 -120.87354 -3562.5401 0 654400 -3562.541 -3562.541 -13.809087 -69.477473 5.2790233 22.771187 -3562.541 0 654500 -3562.5411 -3562.5411 33.514622 15.481781 53.169461 31.892625 -3562.5411 0 654600 -3562.5411 -3562.5411 5.0179884 -6.7686629 13.013764 8.8088638 -3562.5411 0 654700 -3562.5411 -3562.5411 -4.299051 -5.8870507 9.5583452 -16.568448 -3562.5411 0 654800 -3562.5411 -3562.5411 1.3088732 0.26621201 1.4876544 2.1727533 -3562.5411 0 654900 -3562.5411 -3562.5411 -0.35429921 -0.63799191 0.41387649 -0.8387822 -3562.5411 0 655000 -3562.5411 -3562.5411 -0.96015696 -0.37817902 -0.99431129 -1.5079806 -3562.5411 0 655100 -3562.5411 -3562.5411 -0.033612837 0.0025752026 0.019493981 -0.12290769 -3562.5411 0 655200 -3562.5411 -3562.5411 -0.083326111 -0.14011598 0.0035329638 -0.11339532 -3562.5411 0 655300 -3562.5411 -3562.5411 -0.020398679 -0.021138917 -0.023705346 -0.016351773 -3562.5411 0 655400 -3562.5411 -3562.5411 -1.5156593e-06 -2.2352419e-05 -2.0280648e-05 3.8086089e-05 -3562.5411 0 655500 -3562.5411 -3562.5411 2.2298482e-06 2.2900249e-06 6.9724004e-06 -2.5728808e-06 -3562.5411 0 655506 -3562.5411 -3562.5411 2.4979576e-07 -1.153993e-07 2.0565837e-07 6.5912821e-07 -3562.5411 0 Loop time of 2.67307 on 1 procs for 1297 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 = -3562.41218981 -3562.54106822 -3562.54106822 Force two-norm initial, final = 28.2387 1.16237e-09 Force max component initial, final = 26.6171 6.97482e-10 Final line search alpha, max atom move = 1 6.97482e-10 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 73.77 Neigh | 0.36427 | 0.36427 | 0.36427 | 0.0 | 13.63 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 4.24 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.05 Other | | 0.2219 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 295 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 : 655506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655506 -3561.0348 -3561.0348 7287.2062 -2987.131 3011.6399 21837.11 -3561.0348 0 655600 -3561.1313 -3561.1313 -104.66417 -28.055542 -241.17134 -44.765618 -3561.1313 0 655700 -3561.1326 -3561.1326 13.36363 23.779998 1.3546986 14.956193 -3561.1326 0 655800 -3561.1326 -3561.1326 12.006779 5.1208748 41.693747 -10.794285 -3561.1326 0 655900 -3561.1326 -3561.1326 2.2398273 0.012953275 -0.52962649 7.2361551 -3561.1326 0 656000 -3561.1326 -3561.1326 -1.0563012 0.20434041 -3.0926691 -0.28057482 -3561.1326 0 656100 -3561.1326 -3561.1326 -0.65562389 -1.3187457 -0.019564033 -0.62856189 -3561.1326 0 656200 -3561.1326 -3561.1326 -0.256154 -0.59175996 -0.11535362 -0.061348418 -3561.1326 0 656300 -3561.1326 -3561.1326 0.01176514 0.015320526 0.018213889 0.0017610059 -3561.1326 0 656400 -3561.1326 -3561.1326 0.00090384781 0.0010702007 0.0015482752 9.3067526e-05 -3561.1326 0 656406 -3561.1326 -3561.1326 0.00044604753 -0.00010016151 0.0010208061 0.00041749801 -3561.1326 0 Loop time of 1.9113 on 1 procs for 900 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 = -3561.03475658 -3561.13264645 -3561.13264645 Force two-norm initial, final = 24.4942 1.35594e-06 Force max component initial, final = 23.1169 1.08093e-06 Final line search alpha, max atom move = 1 1.08093e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 72.09 Neigh | 0.28163 | 0.28163 | 0.28163 | 0.0 | 14.74 Comm | 0.07063 | 0.07063 | 0.07063 | 0.0 | 3.70 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.06 Other | | 0.1799 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 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 : 656406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656406 -3559.9211 -3559.9211 5950.0614 -2368.3607 2382.5907 17835.954 -3559.9211 0 656500 -3559.9865 -3559.9865 -177.20699 -70.002515 44.712798 -506.33125 -3559.9865 0 656600 -3559.9867 -3559.9867 -40.652636 -49.786614 -27.961779 -44.209515 -3559.9867 0 656700 -3559.9867 -3559.9867 -9.8248631 -17.857988 4.7447262 -16.361328 -3559.9867 0 656800 -3559.9867 -3559.9867 -10.841325 -20.572626 -2.4393243 -9.5120236 -3559.9867 0 656900 -3559.9867 -3559.9867 -0.75743344 -0.92431134 -0.58142426 -0.76656472 -3559.9867 0 657000 -3559.9867 -3559.9867 0.39118912 -0.2973554 0.74154385 0.72937891 -3559.9867 0 657100 -3559.9867 -3559.9867 0.042320519 0.12924885 0.043241326 -0.045528617 -3559.9867 0 657200 -3559.9867 -3559.9867 -0.022731173 0.021245371 -0.043930924 -0.045507966 -3559.9867 0 657300 -3559.9867 -3559.9867 -0.00069093916 -0.00084554173 -0.00030503167 -0.00092224409 -3559.9867 0 657400 -3559.9867 -3559.9867 -1.9646532e-05 1.8693572e-05 -1.9483624e-05 -5.8149543e-05 -3559.9867 0 657500 -3559.9867 -3559.9867 -1.7225798e-08 -3.6144199e-07 -3.3622636e-07 6.4599096e-07 -3559.9867 0 657593 -3559.9867 -3559.9867 3.4172614e-07 4.6809804e-07 5.4185841e-07 1.5221966e-08 -3559.9867 0 Loop time of 2.91885 on 1 procs for 1187 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 = -3559.92112368 -3559.98671613 -3559.98671613 Force two-norm initial, final = 19.9795 9.92203e-10 Force max component initial, final = 18.8872 5.73931e-10 Final line search alpha, max atom move = 1 5.73931e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0552 | 2.0552 | 2.0552 | 0.0 | 70.41 Neigh | 0.42424 | 0.42424 | 0.42424 | 0.0 | 14.53 Comm | 0.13022 | 0.13022 | 0.13022 | 0.0 | 4.46 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.05 Other | | 0.3075 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 231 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 : 657593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657593 -3559.0828 -3559.0828 4453.5702 -1833.2904 1744.323 13449.678 -3559.0828 0 657600 -3559.1076 -3559.1076 1010.6122 780.94462 1031.9496 1218.9424 -3559.1076 0 657700 -3559.1204 -3559.1204 -55.673937 -395.36053 202.28233 26.056387 -3559.1204 0 657800 -3559.1206 -3559.1206 2.7593609 -29.750657 16.264992 21.763747 -3559.1206 0 657900 -3559.1206 -3559.1206 8.4831715 4.8539489 18.552108 2.0434578 -3559.1206 0 658000 -3559.1206 -3559.1206 -1.1012263 0.31740064 -2.2533617 -1.3677177 -3559.1206 0 658100 -3559.1206 -3559.1206 0.13423256 -0.49839262 0.26076999 0.64032031 -3559.1206 0 658200 -3559.1206 -3559.1206 -0.2069471 -0.21555195 -0.057586938 -0.3477024 -3559.1206 0 658300 -3559.1206 -3559.1206 0.081619228 0.21399414 1.7039238 -1.6730603 -3559.1206 0 658400 -3559.1206 -3559.1206 -0.0044963454 -0.0021162739 -0.0049780647 -0.0063946976 -3559.1206 0 658500 -3559.1206 -3559.1206 0.0015915538 0.000814723 0.002853269 0.0011066695 -3559.1206 0 658521 -3559.1206 -3559.1206 0.0016290465 0.0016890253 0.0015136163 0.001684498 -3559.1206 0 Loop time of 2.40986 on 1 procs for 928 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 = -3559.08281951 -3559.12058995 -3559.12058995 Force two-norm initial, final = 15.0616 3.05539e-06 Force max component initial, final = 14.2462 1.78947e-06 Final line search alpha, max atom move = 1 1.78947e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.823 | 1.823 | 1.823 | 0.0 | 75.65 Neigh | 0.28965 | 0.28965 | 0.28965 | 0.0 | 12.02 Comm | 0.087785 | 0.087785 | 0.087785 | 0.0 | 3.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.04 Other | | 0.2082 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 658521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658521 -3558.5266 -3558.5266 2867.8313 -1401.5339 1115.6316 8889.3963 -3558.5266 0 658600 -3558.5431 -3558.5431 -322.48811 -212.54766 -666.56805 -88.348609 -3558.5431 0 658700 -3558.5433 -3558.5433 -49.744148 -63.111036 -13.655996 -72.465411 -3558.5433 0 658800 -3558.5434 -3558.5434 -2.4449687 0.7024166 -2.5611754 -5.4761474 -3558.5434 0 658900 -3558.5434 -3558.5434 -0.029384286 -0.27326291 0.0055383361 0.17957172 -3558.5434 0 659000 -3558.5434 -3558.5434 2.3760375 1.271633 1.8299248 4.0265547 -3558.5434 0 659100 -3558.5434 -3558.5434 0.11842995 0.09447338 0.1705729 0.090243555 -3558.5434 0 659200 -3558.5434 -3558.5434 2.9386903e-05 0.00019813106 -3.4263405e-05 -7.5706947e-05 -3558.5434 0 659300 -3558.5434 -3558.5434 2.1258571e-07 4.1588825e-07 2.1274902e-07 9.1198471e-09 -3558.5434 0 659326 -3558.5434 -3558.5434 8.9846422e-08 1.6616084e-06 -2.1260189e-06 7.3394976e-07 -3558.5434 0 Loop time of 1.5816 on 1 procs for 805 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 = -3558.52661942 -3558.5433517 -3558.5433517 Force two-norm initial, final = 9.97863 3.63389e-09 Force max component initial, final = 9.41777 2.25266e-09 Final line search alpha, max atom move = 1 2.25266e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 74.42 Neigh | 0.2182 | 0.2182 | 0.2182 | 0.0 | 13.80 Comm | 0.056342 | 0.056342 | 0.056342 | 0.0 | 3.56 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.1289 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 659326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659326 -3558.2523 -3558.2523 1512.0898 -527.88936 555.41276 4508.7459 -3558.2523 0 659400 -3558.2566 -3558.2566 -235.91933 -107.5957 -276.39024 -323.77204 -3558.2566 0 659500 -3558.2566 -3558.2566 -1.5496706 -0.21259649 3.7449394 -8.1813546 -3558.2566 0 659600 -3558.2566 -3558.2566 1.5107079 -1.650335 1.6889009 4.4935577 -3558.2566 0 659700 -3558.2566 -3558.2566 0.6197645 0.60047201 0.3772979 0.8815236 -3558.2566 0 659800 -3558.2566 -3558.2566 0.077525979 -0.24244509 0.11276339 0.36225963 -3558.2566 0 659820 -3558.2566 -3558.2566 0.016969473 -0.00043717585 0.15477612 -0.10343052 -3558.2566 0 Loop time of 1.10326 on 1 procs for 494 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 = -3558.25230686 -3558.25661359 -3558.25661359 Force two-norm initial, final = 5.02628 0.000243893 Force max component initial, final = 4.77738 0.000164009 Final line search alpha, max atom move = 1 0.000164009 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81411 | 0.81411 | 0.81411 | 0.0 | 73.79 Neigh | 0.17148 | 0.17148 | 0.17148 | 0.0 | 15.54 Comm | 0.036816 | 0.036816 | 0.036816 | 0.0 | 3.34 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.08022 | | | 7.27 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: 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 = 156 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 : 659820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659820 -3558.2601 -3558.2601 -61.012283 -63.097268 -23.216737 -96.722844 -3558.2601 0 659900 -3558.2601 -3558.2601 1.1552423 3.9672057 -3.8157047 3.3142258 -3558.2601 0 659939 -3558.2601 -3558.2601 0.23429318 -1.3669504 0.95487592 1.114954 -3558.2601 0 Loop time of 0.189246 on 1 procs for 119 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.26005212 -3558.26005268 -3558.26005268 Force two-norm initial, final = 0.12504 0.00238356 Force max component initial, final = 0.102493 0.0014485 Final line search alpha, max atom move = 1 0.0014485 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14671 | 0.14671 | 0.14671 | 0.0 | 77.52 Neigh | 0.017538 | 0.017538 | 0.017538 | 0.0 | 9.27 Comm | 0.0071132 | 0.0071132 | 0.0071132 | 0.0 | 3.76 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.06 Other | | 0.01773 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659939 -3558.5494 -3558.5494 -1486.8437 737.1741 -583.42038 -4614.2849 -3558.5494 0 660000 -3558.5536 -3558.5536 84.937351 49.415527 113.46981 91.92671 -3558.5536 0 660100 -3558.5537 -3558.5537 -13.512017 -11.914981 14.092835 -42.713906 -3558.5537 0 660200 -3558.5537 -3558.5537 2.4989327 2.2845816 1.5875832 3.6246333 -3558.5537 0 660300 -3558.5537 -3558.5537 -0.83891014 -1.4483972 -0.3191339 -0.74919937 -3558.5537 0 660400 -3558.5537 -3558.5537 -0.098311358 -0.026382053 -0.12686886 -0.14168316 -3558.5537 0 660500 -3558.5537 -3558.5537 -0.011764079 0.052918084 -0.08249135 -0.0057189699 -3558.5537 0 660600 -3558.5537 -3558.5537 -0.0054719359 -0.0046285684 -0.0089028735 -0.0028843658 -3558.5537 0 660700 -3558.5537 -3558.5537 -3.4226089e-05 -3.4686115e-05 -3.517381e-05 -3.2818341e-05 -3558.5537 0 660752 -3558.5537 -3558.5537 -3.1851085e-07 -3.8815133e-07 -8.3809275e-07 2.7071152e-07 -3558.5537 0 Loop time of 1.58508 on 1 procs for 813 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 = -3558.54942743 -3558.55373435 -3558.55373435 Force two-norm initial, final = 5.15708 1.03269e-09 Force max component initial, final = 4.88955 8.8803e-10 Final line search alpha, max atom move = 1 8.8803e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 74.39 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 12.51 Comm | 0.056301 | 0.056301 | 0.056301 | 0.0 | 3.55 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.1503 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 660752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660752 -3559.1207 -3559.1207 -2732.0207 1347.5491 -1069.9362 -8473.6749 -3559.1207 0 660800 -3559.1361 -3559.1361 -324.98444 213.20025 -1019.205 -168.94855 -3559.1361 0 660900 -3559.1369 -3559.1369 249.09412 450.51037 -81.533462 378.30547 -3559.1369 0 661000 -3559.1369 -3559.1369 -10.276255 3.4402052 -37.752441 3.4834718 -3559.1369 0 661100 -3559.1369 -3559.1369 -0.78032047 -3.7551531 -0.29371857 1.7079103 -3559.1369 0 661200 -3559.1369 -3559.1369 -0.92867073 -0.95164473 1.1524021 -2.9867695 -3559.1369 0 661300 -3559.1369 -3559.1369 0.016417319 0.042331999 -0.15835731 0.16527727 -3559.1369 0 661400 -3559.1369 -3559.1369 0.0032089424 0.0039397881 -0.0065470208 0.01223406 -3559.1369 0 661419 -3559.1369 -3559.1369 -0.0085861861 0.003033004 -0.012260087 -0.016531475 -3559.1369 0 Loop time of 1.63373 on 1 procs for 667 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 = -3559.12071225 -3559.13693317 -3559.13693317 Force two-norm initial, final = 9.51168 2.21666e-05 Force max component initial, final = 8.97851 1.75165e-05 Final line search alpha, max atom move = 1 1.75165e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 68.44 Neigh | 0.328 | 0.328 | 0.328 | 0.0 | 20.08 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 3.05 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.04 Other | | 0.137 | | | 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: 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 = 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 : 661419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661419 -3559.9711 -3559.9711 -4133.2883 1671.8154 -1592.5038 -12479.177 -3559.9711 0 661500 -3560.0062 -3560.0062 -225.0352 -269.00656 -121.6487 -284.45032 -3560.0062 0 661600 -3560.0069 -3560.0069 -6.7104539 -0.049934135 6.5061561 -26.587584 -3560.0069 0 661700 -3560.0069 -3560.0069 -1.8252276 -2.1956674 -0.50849181 -2.7715237 -3560.0069 0 661800 -3560.0069 -3560.0069 -0.17603002 0.37129103 0.079449124 -0.97883022 -3560.0069 0 661900 -3560.0069 -3560.0069 0.61529129 1.9283556 0.38076923 -0.46325091 -3560.0069 0 662000 -3560.0069 -3560.0069 -0.046312984 -0.22754091 0.55763458 -0.46903262 -3560.0069 0 662100 -3560.0069 -3560.0069 -0.40268932 -0.45348966 -0.061687778 -0.6928905 -3560.0069 0 662165 -3560.0069 -3560.0069 0.083716939 0.080110257 0.09368061 0.077359952 -3560.0069 0 Loop time of 1.53399 on 1 procs for 746 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 = -3559.97109954 -3560.0068974 -3560.0068974 Force two-norm initial, final = 13.9636 0.000193361 Force max component initial, final = 13.2209 9.92302e-05 Final line search alpha, max atom move = 1 9.92302e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 69.25 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 17.00 Comm | 0.091768 | 0.091768 | 0.091768 | 0.0 | 5.98 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.06 Other | | 0.118 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 222 Dangerous builds = 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 : 662165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662165 -3561.0967 -3561.0967 -5369.1602 2029.4401 -2059.8693 -16077.052 -3561.0967 0 662200 -3561.1544 -3561.1544 -277.65517 -55.191002 -867.94954 90.175036 -3561.1544 0 662300 -3561.1577 -3561.1577 -67.124112 29.076901 -82.553018 -147.89622 -3561.1577 0 662400 -3561.1578 -3561.1578 -18.240748 26.652903 -74.820961 -6.5541866 -3561.1578 0 662500 -3561.1579 -3561.1579 -10.449803 -31.53454 5.0150034 -4.8298715 -3561.1579 0 662600 -3561.1579 -3561.1579 -0.39810189 0.094385073 -0.16852978 -1.120161 -3561.1579 0 662675 -3561.1579 -3561.1579 0.26948285 -0.22376244 -0.19869105 1.230902 -3561.1579 0 Loop time of 1.16244 on 1 procs for 510 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 = -3561.09671388 -3561.15785979 -3561.15785979 Force two-norm initial, final = 17.9845 0.00156831 Force max component initial, final = 17.0291 0.00130381 Final line search alpha, max atom move = 1 0.00130381 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 61.59 Neigh | 0.29528 | 0.29528 | 0.29528 | 0.0 | 25.40 Comm | 0.05967 | 0.05967 | 0.05967 | 0.0 | 5.13 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.09092 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 260 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 : 662675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662675 -3562.4807 -3562.4807 -6409.5791 2623.373 -2524.2326 -19327.878 -3562.4807 0 662700 -3562.5609 -3562.5609 303.38803 -1002.6556 3684.9932 -1772.1734 -3562.5609 0 662800 -3562.5702 -3562.5702 -57.727336 345.93494 -77.515029 -441.60192 -3562.5702 0 662900 -3562.5705 -3562.5705 10.542937 -41.922947 210.85155 -137.29979 -3562.5705 0 663000 -3562.5705 -3562.5705 -22.13618 4.9447292 -92.516335 21.163067 -3562.5705 0 663100 -3562.5705 -3562.5705 0.77516145 -0.89222123 -0.81078739 4.028493 -3562.5705 0 663200 -3562.5705 -3562.5705 5.1105774 5.1529772 1.1092505 9.0695046 -3562.5705 0 663300 -3562.5705 -3562.5705 -0.57103599 -0.23520754 -0.62532609 -0.85257433 -3562.5705 0 663400 -3562.5705 -3562.5705 0.057027303 -0.59779108 0.079122472 0.68975052 -3562.5705 0 663488 -3562.5705 -3562.5705 0.033094268 0.027896363 0.03345054 0.0379359 -3562.5705 0 Loop time of 1.67928 on 1 procs for 813 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 = -3562.48066392 -3562.5705452 -3562.5705452 Force two-norm initial, final = 21.6519 6.12004e-05 Force max component initial, final = 20.4671 4.0173e-05 Final line search alpha, max atom move = 1 4.0173e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 68.39 Neigh | 0.33163 | 0.33163 | 0.33163 | 0.0 | 19.75 Comm | 0.063416 | 0.063416 | 0.063416 | 0.0 | 3.78 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.05 Other | | 0.1347 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 272 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 : 663488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663488 -3564.0827 -3564.0827 -7291.5185 3009.6506 -3066.8552 -21817.351 -3564.0827 0 663500 -3564.1783 -3564.1783 -936.35988 -796.47964 -1443.4197 -569.18031 -3564.1783 0 663600 -3564.1991 -3564.1991 -104.54331 -179.88561 -169.45403 35.709698 -3564.1991 0 663700 -3564.1996 -3564.1996 -35.808701 -64.637292 -20.595056 -22.193754 -3564.1996 0 663800 -3564.1996 -3564.1996 16.655881 -1.934439 42.679411 9.2226701 -3564.1996 0 663900 -3564.1996 -3564.1996 1.8525795 4.5578378 -0.022147436 1.0220482 -3564.1996 0 664000 -3564.1996 -3564.1996 0.10291685 0.11268652 0.1515858 0.044478233 -3564.1996 0 664100 -3564.1996 -3564.1996 -0.0089502658 -0.00035378548 -0.02630446 -0.00019255152 -3564.1996 0 664169 -3564.1996 -3564.1996 0.026754235 0.045398217 0.030752595 0.0041118924 -3564.1996 0 Loop time of 1.68799 on 1 procs for 681 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 = -3564.08267972 -3564.19957687 -3564.19957687 Force two-norm initial, final = 24.4829 6.6189e-05 Force max component initial, final = 23.096 4.80375e-05 Final line search alpha, max atom move = 1 4.80375e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 63.67 Neigh | 0.38951 | 0.38951 | 0.38951 | 0.0 | 23.08 Comm | 0.07764 | 0.07764 | 0.07764 | 0.0 | 4.60 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.04 Other | | 0.1452 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 664169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664169 -3565.8242 -3565.8242 -7909.0485 3146.4468 -3553.4567 -23320.136 -3565.8242 0 664200 -3565.9473 -3565.9473 -1170.3982 -2926.3527 -1208.6943 623.85245 -3565.9473 0 664300 -3565.957 -3565.957 -655.25224 -736.82728 -217.62866 -1011.3008 -3565.957 0 664400 -3565.9582 -3565.9582 -60.066116 -144.83885 67.841249 -103.20075 -3565.9582 0 664500 -3565.9582 -3565.9582 -2.3034481 1.3068782 -0.032305325 -8.1849171 -3565.9582 0 664600 -3565.9582 -3565.9582 3.3814707 2.1388116 -7.6051268 15.610727 -3565.9582 0 664700 -3565.9582 -3565.9582 1.1026159 1.5777007 1.4085203 0.32162676 -3565.9582 0 664800 -3565.9582 -3565.9582 -0.054818486 -0.15058242 -0.20167553 0.18780249 -3565.9582 0 664900 -3565.9582 -3565.9582 -0.084271136 -0.13720225 0.5387917 -0.65440286 -3565.9582 0 665000 -3565.9582 -3565.9582 0.01488936 -0.00099816548 0.023421304 0.022244942 -3565.9582 0 665100 -3565.9582 -3565.9582 4.1773078e-05 5.6625163e-05 -3.4224641e-05 0.00010291871 -3565.9582 0 665183 -3565.9582 -3565.9582 1.6471965e-06 1.4222002e-06 2.8374645e-06 6.8192493e-07 -3565.9582 0 Loop time of 2.01157 on 1 procs for 1014 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 = -3565.82416347 -3565.95821694 -3565.95821694 Force two-norm initial, final = 26.1897 3.49251e-09 Force max component initial, final = 24.6782 3.0018e-09 Final line search alpha, max atom move = 1 3.0018e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 71.76 Neigh | 0.30015 | 0.30015 | 0.30015 | 0.0 | 14.92 Comm | 0.066639 | 0.066639 | 0.066639 | 0.0 | 3.31 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.2 | | | 9.94 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 216 Dangerous builds = 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 : 665183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665183 -3567.5582 -3567.5582 -7563.6832 3435.2767 -3758.5626 -22367.764 -3567.5582 0 665200 -3567.6676 -3567.6676 527.17076 2040.592 553.98856 -1013.0683 -3567.6676 0 665300 -3567.6846 -3567.6846 -147.84421 -12.314635 -504.60546 73.38746 -3567.6846 0 665400 -3567.6852 -3567.6852 -63.544179 -69.762131 -147.5777 26.707292 -3567.6852 0 665500 -3567.6853 -3567.6853 -5.0085321 -4.0657006 -18.790629 7.8307332 -3567.6853 0 665600 -3567.6853 -3567.6853 1.3300946 -1.9676896 5.6369845 0.32098892 -3567.6853 0 665700 -3567.6853 -3567.6853 -0.24628507 2.1578762 -0.1186918 -2.7780396 -3567.6853 0 665800 -3567.6853 -3567.6853 -0.23077499 0.054130992 -0.78860724 0.042151284 -3567.6853 0 665900 -3567.6853 -3567.6853 -0.011992015 -0.033947084 -0.12912032 0.12709136 -3567.6853 0 666000 -3567.6853 -3567.6853 -0.019311063 -0.034803229 -0.0026107732 -0.020519189 -3567.6853 0 666100 -3567.6853 -3567.6853 -0.01663154 -0.023112872 0.019172734 -0.045954481 -3567.6853 0 666200 -3567.6853 -3567.6853 -0.0022064115 -0.00066137462 -0.0043886517 -0.0015692081 -3567.6853 0 666300 -3567.6853 -3567.6853 4.3775639e-06 -2.5873911e-05 -1.6559093e-06 4.0662512e-05 -3567.6853 0 666400 -3567.6853 -3567.6853 -5.0911804e-07 -2.1923406e-07 -8.3450222e-07 -4.7361784e-07 -3567.6853 0 666452 -3567.6853 -3567.6853 -1.8573111e-08 -4.2456877e-08 -3.58071e-08 2.2544644e-08 -3567.6853 0 Loop time of 2.86231 on 1 procs for 1269 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 = -3567.55818839 -3567.68525825 -3567.68525825 Force two-norm initial, final = 25.2671 1.02764e-10 Force max component initial, final = 23.6615 4.48901e-11 Final line search alpha, max atom move = 1 4.48901e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1657 | 2.1657 | 2.1657 | 0.0 | 75.66 Neigh | 0.35586 | 0.35586 | 0.35586 | 0.0 | 12.43 Comm | 0.084702 | 0.084702 | 0.084702 | 0.0 | 2.96 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.05 Other | | 0.2544 | | | 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: 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 = 280 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 : 666452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666452 -3569.046 -3569.046 -6489.1883 3365.4753 -3786.1938 -19046.846 -3569.046 0 666500 -3569.1329 -3569.1329 -691.73709 -676.18363 1625.4659 -3024.4935 -3569.1329 0 666600 -3569.1366 -3569.1366 -285.07157 25.397293 -409.6913 -470.9207 -3569.1366 0 666700 -3569.1368 -3569.1368 4.230382 7.6116497 -1.3625757 6.4420722 -3569.1368 0 666800 -3569.1368 -3569.1368 2.6121129 8.5212762 -1.6314322 0.94649469 -3569.1368 0 666900 -3569.1368 -3569.1368 1.8054831 -0.30405073 0.99111312 4.7293869 -3569.1368 0 667000 -3569.1368 -3569.1368 0.49644938 -0.66441512 -0.32691962 2.4806829 -3569.1368 0 667100 -3569.1368 -3569.1368 0.19113929 0.50257382 -0.44955972 0.52040378 -3569.1368 0 667200 -3569.1368 -3569.1368 0.0082084607 0.02271389 0.0076954077 -0.0057839159 -3569.1368 0 667300 -3569.1368 -3569.1368 -0.00081825571 -0.012939769 0.010016692 0.00046831002 -3569.1368 0 667400 -3569.1368 -3569.1368 -1.4884089e-06 -1.7240554e-05 1.6833069e-05 -4.0577417e-06 -3569.1368 0 667470 -3569.1368 -3569.1368 2.4833067e-06 3.97779e-06 2.9119767e-06 5.6015352e-07 -3569.1368 0 Loop time of 2.37568 on 1 procs for 1018 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 = -3569.04601667 -3569.13680956 -3569.13680956 Force two-norm initial, final = 21.6817 5.48865e-09 Force max component initial, final = 20.1415 4.2045e-09 Final line search alpha, max atom move = 1 4.2045e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7009 | 1.7009 | 1.7009 | 0.0 | 71.60 Neigh | 0.36262 | 0.36262 | 0.36262 | 0.0 | 15.26 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 4.39 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.05 Other | | 0.2064 | | | 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: 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 = 268 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 : 667470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667470 -3569.9723 -3569.9723 -3894.0589 3282.8523 -3469.1743 -11495.855 -3569.9723 0 667500 -3570.0032 -3570.0032 797.59965 1455.2364 -407.40959 1344.9721 -3570.0032 0 667600 -3570.0057 -3570.0057 103.28104 124.8713 10.668286 174.30354 -3570.0057 0 667700 -3570.0058 -3570.0058 4.0417034 1.4491697 13.644815 -2.9688747 -3570.0058 0 667800 -3570.0058 -3570.0058 -2.9249787 -0.42638447 -1.6381118 -6.71044 -3570.0058 0 667900 -3570.0058 -3570.0058 0.23634922 1.0951748 -0.28679322 -0.099333941 -3570.0058 0 668000 -3570.0058 -3570.0058 0.10726329 0.40966088 -0.10929487 0.02142385 -3570.0058 0 668100 -3570.0058 -3570.0058 0.14213003 0.047888833 0.28015461 0.098346645 -3570.0058 0 668200 -3570.0058 -3570.0058 0.026420235 -0.053583285 0.014113136 0.11873086 -3570.0058 0 668300 -3570.0058 -3570.0058 -0.0006105493 -0.0033829093 0.0055867382 -0.0040354768 -3570.0058 0 668400 -3570.0058 -3570.0058 -5.8966261e-05 -0.00014012856 -4.9946814e-05 1.3176593e-05 -3570.0058 0 668470 -3570.0058 -3570.0058 -7.6833698e-06 -1.4898165e-05 -4.2288428e-06 -3.9231012e-06 -3570.0058 0 Loop time of 2.02863 on 1 procs for 1000 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 = -3569.97225338 -3570.0057845 -3570.0057845 Force two-norm initial, final = 13.6651 1.69928e-08 Force max component initial, final = 12.1531 1.5745e-08 Final line search alpha, max atom move = 1 1.5745e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 72.80 Neigh | 0.31988 | 0.31988 | 0.31988 | 0.0 | 15.77 Comm | 0.065714 | 0.065714 | 0.065714 | 0.0 | 3.24 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.05 Other | | 0.1649 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 216 Dangerous builds = 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 : 668470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668470 -3570.0241 -3570.0241 -54.678431 2954.9928 -2715.9949 -403.03322 -3570.0241 0 668500 -3570.0244 -3570.0244 -0.87823231 -12.807405 10.592359 -0.41965048 -3570.0244 0 668600 -3570.0244 -3570.0244 -12.522498 -17.258531 -14.013956 -6.2950079 -3570.0244 0 668700 -3570.0244 -3570.0244 0.14603015 -0.22482327 0.66203875 0.00087497986 -3570.0244 0 668800 -3570.0244 -3570.0244 0.10373681 0.34551033 -0.32844533 0.29414544 -3570.0244 0 668900 -3570.0244 -3570.0244 -0.0075398051 -0.0098517357 -0.0080932745 -0.0046744051 -3570.0244 0 669000 -3570.0244 -3570.0244 1.0746873e-05 -0.00042674504 0.0021231564 -0.0016641708 -3570.0244 0 669100 -3570.0244 -3570.0244 4.2287464e-05 -0.00024757534 7.6323316e-05 0.00029811441 -3570.0244 0 669200 -3570.0244 -3570.0244 -7.7774457e-06 -2.6542579e-05 -3.2676475e-05 3.5886716e-05 -3570.0244 0 669300 -3570.0244 -3570.0244 -2.3268551e-08 -2.0246226e-08 -4.1305665e-08 -8.2537636e-09 -3570.0244 0 669315 -3570.0244 -3570.0244 9.974499e-09 2.460334e-08 3.3304128e-09 1.989744e-09 -3570.0244 0 Loop time of 1.8646 on 1 procs for 845 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 = -3570.02408859 -3570.02438989 -3570.02438989 Force two-norm initial, final = 4.26615 7.38829e-11 Force max component initial, final = 3.12342 2.60033e-11 Final line search alpha, max atom move = 1 2.60033e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 80.48 Neigh | 0.086022 | 0.086022 | 0.086022 | 0.0 | 4.61 Comm | 0.071345 | 0.071345 | 0.071345 | 0.0 | 3.83 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.2055 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 669315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669315 -3569.0787 -3569.0787 4431.6626 2129.5082 -1377.0844 12542.564 -3569.0787 0 669400 -3569.1144 -3569.1144 189.42595 15.308136 193.08521 359.88452 -3569.1144 0 669500 -3569.1148 -3569.1148 -41.311364 -114.95911 18.694931 -27.669916 -3569.1148 0 669600 -3569.1148 -3569.1148 8.8844729 -50.377339 62.891156 14.139602 -3569.1148 0 669700 -3569.1148 -3569.1148 25.070209 42.281538 13.804748 19.124339 -3569.1148 0 669800 -3569.1148 -3569.1148 1.1792103 -2.86462 1.1942387 5.2080123 -3569.1148 0 669900 -3569.1148 -3569.1148 0.14523314 0.020899085 0.27514931 0.13965101 -3569.1148 0 670000 -3569.1148 -3569.1148 0.084374065 0.19539625 0.16357673 -0.10585079 -3569.1148 0 670100 -3569.1148 -3569.1148 -2.2284256e-05 -0.00025595247 -0.00042688946 0.00061598916 -3569.1148 0 670200 -3569.1148 -3569.1148 9.5090931e-05 -0.00039686631 0.00042984377 0.00025229533 -3569.1148 0 670292 -3569.1148 -3569.1148 6.8041437e-06 1.0145211e-05 4.8097445e-06 5.4574755e-06 -3569.1148 0 Loop time of 2.34044 on 1 procs for 977 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 = -3569.07874835 -3569.11479638 -3569.11479638 Force two-norm initial, final = 14.1159 1.35516e-08 Force max component initial, final = 13.2574 1.07254e-08 Final line search alpha, max atom move = 1 1.07254e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 71.87 Neigh | 0.29841 | 0.29841 | 0.29841 | 0.0 | 12.75 Comm | 0.11463 | 0.11463 | 0.11463 | 0.0 | 4.90 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.2439 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 252 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 : 670292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670292 -3567.3131 -3567.3131 8377.3608 1146.724 -259.19372 24244.552 -3567.3131 0 670300 -3567.4012 -3567.4012 -5400.6821 -10652.299 -9224.2851 3674.5374 -3567.4012 0 670400 -3567.4407 -3567.4407 283.74252 -590.51008 1112.88 328.85761 -3567.4407 0 670500 -3567.4411 -3567.4411 1.1231645 -18.274117 19.867529 1.776081 -3567.4411 0 670600 -3567.4411 -3567.4411 3.5632444 -9.7745753 9.2716292 11.192679 -3567.4411 0 670700 -3567.4411 -3567.4411 -4.6015439 -4.1275229 3.2247407 -12.90185 -3567.4411 0 670800 -3567.4411 -3567.4411 -1.4411599 -1.3040769 -1.5166648 -1.5027379 -3567.4411 0 670900 -3567.4411 -3567.4411 0.0022230422 -0.016874512 0.0071683546 0.016375284 -3567.4411 0 671000 -3567.4411 -3567.4411 0.00013965229 0.0010749331 -3.8431646e-05 -0.00061754459 -3567.4411 0 671100 -3567.4411 -3567.4411 -7.0418978e-07 -6.5572117e-07 2.0187546e-07 -1.6587236e-06 -3567.4411 0 671116 -3567.4411 -3567.4411 8.4012396e-08 -2.6393695e-07 1.1863511e-07 3.9733902e-07 -3567.4411 0 Loop time of 1.90088 on 1 procs for 824 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 = -3567.3130826 -3567.44114241 -3567.44114241 Force two-norm initial, final = 26.8169 5.57361e-10 Force max component initial, final = 25.6309 4.20029e-10 Final line search alpha, max atom move = 1 4.20029e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 66.93 Neigh | 0.37811 | 0.37811 | 0.37811 | 0.0 | 19.89 Comm | 0.076295 | 0.076295 | 0.076295 | 0.0 | 4.01 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.05 Other | | 0.1731 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 250 Dangerous builds = 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 : 671116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671116 -3565.0987 -3565.0987 10959.228 -262.59483 733.45808 32406.822 -3565.0987 0 671200 -3565.3118 -3565.3118 130.68953 -79.68747 433.68379 38.072251 -3565.3118 0 671300 -3565.3142 -3565.3142 -77.306085 -17.205506 -172.024 -42.688749 -3565.3142 0 671400 -3565.3142 -3565.3142 2.1670412 -11.468245 -1.081386 19.050754 -3565.3142 0 671500 -3565.3142 -3565.3142 0.30993504 0.43567651 -0.88005969 1.3741883 -3565.3142 0 671600 -3565.3142 -3565.3142 -1.0246199 -1.8018947 0.98091988 -2.2528849 -3565.3142 0 671700 -3565.3142 -3565.3142 -0.012504782 -0.0044846619 0.030439041 -0.063468727 -3565.3142 0 671800 -3565.3142 -3565.3142 -0.0015138631 -0.0032104742 0.0016545314 -0.0029856465 -3565.3142 0 671863 -3565.3142 -3565.3142 -0.00098633042 -0.0010733636 -0.00092814148 -0.00095748624 -3565.3142 0 Loop time of 2.00333 on 1 procs for 747 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 = -3565.09873166 -3565.31420227 -3565.31420227 Force two-norm initial, final = 35.7797 1.82086e-06 Force max component initial, final = 34.2711 1.13575e-06 Final line search alpha, max atom move = 1 1.13575e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4542 | 1.4542 | 1.4542 | 0.0 | 72.59 Neigh | 0.27914 | 0.27914 | 0.27914 | 0.0 | 13.93 Comm | 0.073635 | 0.073635 | 0.073635 | 0.0 | 3.68 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.1953 | | | 9.75 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 235 Dangerous builds = 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 : 671863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671863 -3562.7756 -3562.7756 12098.311 -916.5869 1265.4326 35946.087 -3562.7756 0 671900 -3563.02 -3563.02 968.57694 2578.6418 -1825.4227 2152.5118 -3563.02 0 672000 -3563.0318 -3563.0318 2122.4195 2162.777 289.60633 3914.8751 -3563.0318 0 672100 -3563.0326 -3563.0326 6.8236657 43.834274 14.635533 -37.99881 -3563.0326 0 672200 -3563.0326 -3563.0326 -19.820184 2.9598114 -23.175062 -39.2453 -3563.0326 0 672300 -3563.0326 -3563.0326 -0.24950108 0.73737403 -1.4965621 0.010684805 -3563.0326 0 672400 -3563.0326 -3563.0326 0.015738176 -0.0056698096 -0.050742769 0.10362711 -3563.0326 0 672500 -3563.0326 -3563.0326 0.011450184 0.092259863 -0.0085573097 -0.049352001 -3563.0326 0 672600 -3563.0326 -3563.0326 -0.015569884 -0.016231026 -0.019589861 -0.010888766 -3563.0326 0 672700 -3563.0326 -3563.0326 0.00010665781 0.0021526884 -0.0012598397 -0.00057287529 -3563.0326 0 672754 -3563.0326 -3563.0326 -3.5698238e-05 -0.0004552779 0.00027356732 7.4615867e-05 -3563.0326 0 Loop time of 1.78573 on 1 procs for 891 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 = -3562.77559545 -3563.03263725 -3563.03263725 Force two-norm initial, final = 39.6904 5.99719e-07 Force max component initial, final = 38.0303 4.8197e-07 Final line search alpha, max atom move = 1 4.8197e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2921 | 1.2921 | 1.2921 | 0.0 | 72.36 Neigh | 0.26807 | 0.26807 | 0.26807 | 0.0 | 15.01 Comm | 0.067415 | 0.067415 | 0.067415 | 0.0 | 3.78 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.1569 | | | 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: 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 = 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 : 672754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672754 -3560.5589 -3560.5589 11837.719 -1731.004 1466.5685 35777.593 -3560.5589 0 672800 -3560.8001 -3560.8001 -1595.359 -1860.0203 -1062.6104 -1863.4464 -3560.8001 0 672900 -3560.8096 -3560.8096 -59.74258 30.296844 -62.737917 -146.78667 -3560.8096 0 673000 -3560.8096 -3560.8096 -13.607762 -28.493699 -9.7661968 -2.5633892 -3560.8096 0 673100 -3560.8097 -3560.8097 3.5192852 2.0766051 3.2351218 5.2461287 -3560.8097 0 673200 -3560.8097 -3560.8097 -2.9272828 -4.4535673 -3.5435236 -0.78475756 -3560.8097 0 673300 -3560.8097 -3560.8097 -0.47710499 -0.87954459 0.23913124 -0.79090161 -3560.8097 0 673400 -3560.8097 -3560.8097 0.049413767 0.094414289 -0.073767672 0.12759468 -3560.8097 0 673500 -3560.8097 -3560.8097 -0.024190473 0.13232632 0.015174044 -0.22007178 -3560.8097 0 673600 -3560.8097 -3560.8097 -0.012805154 -0.010368388 -0.0064569079 -0.021590167 -3560.8097 0 673700 -3560.8097 -3560.8097 -0.00012080425 -1.1097017e-05 -0.00015951402 -0.00019180172 -3560.8097 0 673800 -3560.8097 -3560.8097 -1.0215766e-06 2.2790687e-07 -3.2461682e-06 -4.6468419e-08 -3560.8097 0 673846 -3560.8097 -3560.8097 -1.6781155e-07 2.0719813e-07 -1.3929975e-06 6.8236475e-07 -3560.8097 0 Loop time of 2.07702 on 1 procs for 1092 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 = -3560.55888139 -3560.80965394 -3560.80965394 Force two-norm initial, final = 39.5274 3.18147e-09 Force max component initial, final = 37.8705 1.47512e-09 Final line search alpha, max atom move = 1 1.47512e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 73.39 Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 12.38 Comm | 0.09374 | 0.09374 | 0.09374 | 0.0 | 4.51 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.06 Other | | 0.2004 | | | 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: 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 = 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 : 673846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673846 -3559.9607 -3559.9607 4137.659 963.2535 -1121.0772 12570.801 -3559.9607 0 673900 -3559.9932 -3559.9932 -409.10547 -105.93614 -263.09901 -858.28124 -3559.9932 0 674000 -3559.9939 -3559.9939 71.924193 149.16458 -23.408513 90.016508 -3559.9939 0 674100 -3559.9939 -3559.9939 14.041212 29.972922 2.5513348 9.5993783 -3559.9939 0 674200 -3559.9939 -3559.9939 22.008721 9.003361 34.220439 22.802364 -3559.9939 0 674300 -3559.9939 -3559.9939 -1.9301802 -1.7185342 -2.0753773 -1.996629 -3559.9939 0 674400 -3559.9939 -3559.9939 -0.55195674 0.60576969 -1.7924097 -0.46923018 -3559.9939 0 674500 -3559.9939 -3559.9939 -0.82458879 -1.4463844 -2.1148187 1.0874368 -3559.9939 0 674600 -3559.9939 -3559.9939 -0.19585491 -0.29559059 -0.81572032 0.52374618 -3559.9939 0 674700 -3559.9939 -3559.9939 0.00025145598 -0.0011352592 -0.00075101459 0.0026406417 -3559.9939 0 674800 -3559.9939 -3559.9939 2.1770909e-05 -0.00052844685 -2.0834327e-05 0.00061459391 -3559.9939 0 674900 -3559.9939 -3559.9939 -3.3345775e-06 -2.5161821e-05 4.4672217e-05 -2.9514129e-05 -3559.9939 0 674992 -3559.9939 -3559.9939 -2.5141642e-07 -1.8152412e-07 -3.9040458e-07 -1.8232055e-07 -3559.9939 0 Loop time of 2.14717 on 1 procs for 1146 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 = -3559.96073884 -3559.99392958 -3559.99392958 Force two-norm initial, final = 13.9439 1.06754e-09 Force max component initial, final = 13.3127 4.13532e-10 Final line search alpha, max atom move = 1 4.13532e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6179 | 1.6179 | 1.6179 | 0.0 | 75.35 Neigh | 0.23802 | 0.23802 | 0.23802 | 0.0 | 11.09 Comm | 0.082339 | 0.082339 | 0.082339 | 0.0 | 3.83 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.06 Other | | 0.2074 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 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 : 674992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674992 -3557.7221 -3557.7221 11192.062 -1843.861 1173.3876 34246.66 -3557.7221 0 675000 -3557.8741 -3557.8741 -7347.2 -7738.8376 -15155.53 852.76732 -3557.8741 0 675100 -3557.9457 -3557.9457 119.48555 149.04134 96.061179 113.35414 -3557.9457 0 675200 -3557.9463 -3557.9463 -43.66579 9.0567489 -133.45204 -6.6020796 -3557.9463 0 675300 -3557.9464 -3557.9464 -5.2142712 -21.966145 6.0976941 0.22563707 -3557.9464 0 675400 -3557.9464 -3557.9464 10.401146 11.557951 12.177411 7.4680751 -3557.9464 0 675500 -3557.9464 -3557.9464 -1.0799734 -0.69891888 -1.1046998 -1.4363016 -3557.9464 0 675586 -3557.9464 -3557.9464 0.0012909857 0.15196694 0.032412808 -0.18050679 -3557.9464 0 Loop time of 1.45622 on 1 procs for 594 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 = -3557.72206399 -3557.94636815 -3557.94636815 Force two-norm initial, final = 37.7869 0.000272828 Force max component initial, final = 36.2747 0.000191191 Final line search alpha, max atom move = 1 0.000191191 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86654 | 0.86654 | 0.86654 | 0.0 | 59.51 Neigh | 0.43273 | 0.43273 | 0.43273 | 0.0 | 29.72 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 3.62 Output | 0.012872 | 0.012872 | 0.012872 | 0.0 | 0.88 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.04 Other | | 0.09072 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 315 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675586 -3556.0012 -3556.0012 9541.4431 -2153.9818 994.08809 29784.223 -3556.0012 0 675600 -3556.141 -3556.141 -3924.6763 -1181.2052 -8821.2959 -1771.5278 -3556.141 0 675700 -3556.1724 -3556.1724 -477.02913 -20.828501 -545.43156 -864.82732 -3556.1724 0 675800 -3556.173 -3556.173 93.962987 58.352561 131.51041 92.025988 -3556.173 0 675900 -3556.173 -3556.173 -10.725126 -12.942587 -12.138644 -7.0941461 -3556.173 0 676000 -3556.173 -3556.173 -2.1384824 -4.9261823 1.1927948 -2.6820597 -3556.173 0 676100 -3556.173 -3556.173 0.36309891 0.41380668 0.2723409 0.40314914 -3556.173 0 676200 -3556.173 -3556.173 -0.0025104688 0.017028009 -0.010937408 -0.013622008 -3556.173 0 676300 -3556.173 -3556.173 1.4639769e-05 -0.00012200032 0.0012007701 -0.0010348505 -3556.173 0 676400 -3556.173 -3556.173 2.9941406e-06 2.5238091e-06 8.202669e-07 5.638346e-06 -3556.173 0 676455 -3556.173 -3556.173 6.3507162e-08 5.0619546e-08 9.4638873e-08 4.5263068e-08 -3556.173 0 Loop time of 1.76957 on 1 procs for 869 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 = -3556.00123651 -3556.17299173 -3556.17299173 Force two-norm initial, final = 32.9041 1.8575e-10 Force max component initial, final = 31.5636 1.00331e-10 Final line search alpha, max atom move = 1 1.00331e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.296 | 1.296 | 1.296 | 0.0 | 73.24 Neigh | 0.2542 | 0.2542 | 0.2542 | 0.0 | 14.37 Comm | 0.061025 | 0.061025 | 0.061025 | 0.0 | 3.45 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.1572 | | | 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: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 200 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 : 676455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676455 -3554.5628 -3554.5628 7958.4315 -2125.1812 896.91797 25103.558 -3554.5628 0 676500 -3554.6805 -3554.6805 -120.73719 -911.17505 33.755357 515.20813 -3554.6805 0 676600 -3554.6862 -3554.6862 -8.025914 -121.63792 85.958347 11.601829 -3554.6862 0 676700 -3554.6863 -3554.6863 -5.2273782 0.41939078 -14.099356 -2.0021688 -3554.6863 0 676800 -3554.6863 -3554.6863 0.18780657 0.87353743 1.3376498 -1.6477675 -3554.6863 0 676900 -3554.6863 -3554.6863 0.22695551 -1.0882544 0.43778629 1.3313346 -3554.6863 0 677000 -3554.6863 -3554.6863 0.29907184 0.2864057 -0.77829715 1.389107 -3554.6863 0 677100 -3554.6863 -3554.6863 0.23210358 0.28559088 0.068363632 0.34235624 -3554.6863 0 677200 -3554.6863 -3554.6863 -0.0031836791 0.0091009437 -0.027166094 0.0085141132 -3554.6863 0 677300 -3554.6863 -3554.6863 -0.0010194363 -0.0014203106 -0.00048630453 -0.0011516939 -3554.6863 0 677400 -3554.6863 -3554.6863 0.00014950167 0.0001675776 0.00022694732 5.3980074e-05 -3554.6863 0 677500 -3554.6863 -3554.6863 -3.6325427e-06 -1.6999547e-06 -3.9931137e-06 -5.2045596e-06 -3554.6863 0 677600 -3554.6863 -3554.6863 2.5430293e-07 3.2760775e-07 6.0635223e-07 -1.7105119e-07 -3554.6863 0 677622 -3554.6863 -3554.6863 1.071732e-07 2.6421147e-07 8.3651538e-09 4.8942985e-08 -3554.6863 0 Loop time of 2.14299 on 1 procs for 1167 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 = -3554.56277557 -3554.68633161 -3554.68633161 Force two-norm initial, final = 27.7559 2.87701e-10 Force max component initial, final = 26.6148 2.80236e-10 Final line search alpha, max atom move = 1 2.80236e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5674 | 1.5674 | 1.5674 | 0.0 | 73.14 Neigh | 0.29856 | 0.29856 | 0.29856 | 0.0 | 13.93 Comm | 0.077637 | 0.077637 | 0.077637 | 0.0 | 3.62 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.06 Other | | 0.1978 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 253 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 : 677622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677622 -3553.4042 -3553.4042 6416.8116 -1884.0145 796.93875 20337.511 -3553.4042 0 677700 -3553.4847 -3553.4847 -125.30187 -105.29325 -286.43658 15.824214 -3553.4847 0 677800 -3553.486 -3553.486 101.33382 293.57196 -73.026924 83.456431 -3553.486 0 677900 -3553.4862 -3553.4862 0.93799076 -2.5528712 2.6263032 2.7405404 -3553.4862 0 678000 -3553.4862 -3553.4862 2.6835474 2.7680575 5.751145 -0.46856032 -3553.4862 0 678100 -3553.4862 -3553.4862 0.11046588 0.64264366 0.15721191 -0.46845793 -3553.4862 0 678200 -3553.4862 -3553.4862 1.2705411 4.3806283 -3.7952863 3.2262814 -3553.4862 0 678300 -3553.4862 -3553.4862 -0.0021338655 -0.00096204764 -0.002509526 -0.0029300229 -3553.4862 0 678400 -3553.4862 -3553.4862 -3.7074106e-06 6.2561411e-05 1.5709681e-06 -7.5254611e-05 -3553.4862 0 678426 -3553.4862 -3553.4862 -1.7874491e-06 1.2393664e-06 -5.2081918e-06 -1.3935219e-06 -3553.4862 0 Loop time of 1.56528 on 1 procs for 804 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 = -3553.40419963 -3553.48616741 -3553.48616741 Force two-norm initial, final = 22.4986 7.09279e-09 Force max component initial, final = 21.57 5.52534e-09 Final line search alpha, max atom move = 1 5.52534e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 67.70 Neigh | 0.31767 | 0.31767 | 0.31767 | 0.0 | 20.29 Comm | 0.059884 | 0.059884 | 0.059884 | 0.0 | 3.83 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.127 | | | 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: 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 = 248 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 : 678426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678426 -3552.5161 -3552.5161 4913.1962 -1500.1406 569.38083 15670.348 -3552.5161 0 678500 -3552.5644 -3552.5644 -23.807999 -93.102792 -14.755026 36.433823 -3552.5644 0 678600 -3552.5651 -3552.5651 -72.675332 -50.306502 -301.42823 133.70873 -3552.5651 0 678700 -3552.5651 -3552.5651 -4.895342 -7.0908023 -9.4245617 1.8293381 -3552.5651 0 678800 -3552.5651 -3552.5651 -4.1792569 -7.6368846 -5.5147822 0.61389597 -3552.5651 0 678900 -3552.5651 -3552.5651 -0.026080321 0.69343364 -2.8884899 2.1168153 -3552.5651 0 679000 -3552.5651 -3552.5651 0.0018969458 -0.2134172 0.26491767 -0.04580963 -3552.5651 0 679100 -3552.5651 -3552.5651 0.038594151 -0.0094842479 0.092916422 0.032350279 -3552.5651 0 679200 -3552.5651 -3552.5651 -0.0032614098 -0.0022292157 -0.0038160262 -0.0037389874 -3552.5651 0 679300 -3552.5651 -3552.5651 -0.00093282936 -0.0011760497 -0.00043112585 -0.0011913125 -3552.5651 0 679400 -3552.5651 -3552.5651 -0.00040557535 -0.0001313469 -0.00070353089 -0.00038184826 -3552.5651 0 679500 -3552.5651 -3552.5651 -3.6907761e-06 -3.7974553e-06 -5.3616884e-06 -1.9131846e-06 -3552.5651 0 679600 -3552.5651 -3552.5651 -1.5185735e-07 -1.5094746e-07 -2.8485214e-07 -1.9772457e-08 -3552.5651 0 679637 -3552.5651 -3552.5651 5.3755028e-08 6.4554182e-08 -7.6793138e-08 1.7350404e-07 -3552.5651 0 Loop time of 2.15036 on 1 procs for 1211 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 = -3552.5160684 -3552.56508312 -3552.56508312 Force two-norm initial, final = 17.3301 3.25889e-10 Force max component initial, final = 16.6251 1.84076e-10 Final line search alpha, max atom move = 1 1.84076e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5994 | 1.5994 | 1.5994 | 0.0 | 74.38 Neigh | 0.25247 | 0.25247 | 0.25247 | 0.0 | 11.74 Comm | 0.077189 | 0.077189 | 0.077189 | 0.0 | 3.59 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.02 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.06 Other | | 0.2195 | | | 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: 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 = 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 : 679637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679637 -3551.8908 -3551.8908 3406.3999 -1190.9508 374.93618 11035.214 -3551.8908 0 679700 -3551.9147 -3551.9147 -398.14265 -1083.4753 -250.30163 139.349 -3551.9147 0 679800 -3551.9154 -3551.9154 -5.6051297 -2.913622 -6.4026946 -7.4990725 -3551.9154 0 679900 -3551.9155 -3551.9155 -1.2934422 2.6521244 -7.7574775 1.2250264 -3551.9155 0 680000 -3551.9155 -3551.9155 3.5797671 6.5937662 4.007219 0.13831606 -3551.9155 0 680100 -3551.9155 -3551.9155 -0.32744438 0.47532244 -0.65532725 -0.80232833 -3551.9155 0 680200 -3551.9155 -3551.9155 -0.028922273 -0.088033796 -0.028846038 0.030113014 -3551.9155 0 680300 -3551.9155 -3551.9155 0.027355966 0.030437235 0.074155606 -0.022524943 -3551.9155 0 680400 -3551.9155 -3551.9155 0.0013248054 0.004368967 0.0021843111 -0.0025788619 -3551.9155 0 680500 -3551.9155 -3551.9155 -0.00012958681 -5.5626869e-05 -0.00020994817 -0.00012318538 -3551.9155 0 680600 -3551.9155 -3551.9155 3.5209993e-05 4.3828355e-05 2.7345345e-05 3.445628e-05 -3551.9155 0 680683 -3551.9155 -3551.9155 1.7993228e-06 2.8183791e-06 8.2071226e-07 1.758877e-06 -3551.9155 0 Loop time of 2.07033 on 1 procs for 1046 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 = -3551.89077946 -3551.91545288 -3551.91545288 Force two-norm initial, final = 12.2134 3.67428e-09 Force max component initial, final = 11.7104 2.99141e-09 Final line search alpha, max atom move = 1 2.99141e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5624 | 1.5624 | 1.5624 | 0.0 | 75.46 Neigh | 0.22202 | 0.22202 | 0.22202 | 0.0 | 10.72 Comm | 0.091887 | 0.091887 | 0.091887 | 0.0 | 4.44 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Other | | 0.1927 | | | 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: 59434 ave 59434 max 59434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59434 Ave neighs/atom = 512.362 Neighbor list builds = 180 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 : 680683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680683 -3551.5207 -3551.5207 2037.6207 -647.56275 240.62115 6519.8036 -3551.5207 0 680700 -3551.5283 -3551.5283 -529.03403 -658.49898 -495.11806 -433.48504 -3551.5283 0 680800 -3551.5294 -3551.5294 0.1534122 1.5490204 3.816474 -4.9052578 -3551.5294 0 680900 -3551.5294 -3551.5294 9.526235 13.958898 13.722687 0.89711965 -3551.5294 0 681000 -3551.5294 -3551.5294 1.0677113 17.160398 -7.2798542 -6.6774099 -3551.5294 0 681100 -3551.5294 -3551.5294 3.865327 3.4919149 2.530938 5.5731282 -3551.5294 0 681200 -3551.5294 -3551.5294 0.46327245 0.38402755 0.066742803 0.93904701 -3551.5294 0 681300 -3551.5294 -3551.5294 0.1465798 -0.0081203072 0.2218384 0.22602132 -3551.5294 0 681400 -3551.5294 -3551.5294 -0.0017935688 0.037476439 0.030261364 -0.07311851 -3551.5294 0 681447 -3551.5294 -3551.5294 0.0013390139 -0.0070262927 0.00062958621 0.010413748 -3551.5294 0 Loop time of 1.58356 on 1 procs for 764 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 = -3551.52065515 -3551.52941153 -3551.52941153 Force two-norm initial, final = 7.20977 1.45658e-05 Force max component initial, final = 6.91996 1.10529e-05 Final line search alpha, max atom move = 1 1.10529e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 74.82 Neigh | 0.21725 | 0.21725 | 0.21725 | 0.0 | 13.72 Comm | 0.05522 | 0.05522 | 0.05522 | 0.0 | 3.49 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.05 Other | | 0.1253 | | | 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: 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 = 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 : 681447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681447 -3551.4029 -3551.4029 660.73267 -193.98905 91.475942 2084.7111 -3551.4029 0 681500 -3551.4038 -3551.4038 -26.425047 -47.424911 25.232769 -57.082999 -3551.4038 0 681600 -3551.4039 -3551.4039 -9.8378857 -15.661753 -4.3048169 -9.5470873 -3551.4039 0 681700 -3551.4039 -3551.4039 0.60634238 1.0173944 -0.41778962 1.2194223 -3551.4039 0 681800 -3551.4039 -3551.4039 1.5410963 2.5142037 -2.3158124 4.4248974 -3551.4039 0 681900 -3551.4039 -3551.4039 0.078022129 0.20678569 0.02837407 -0.0010933787 -3551.4039 0 682000 -3551.4039 -3551.4039 0.010349218 0.026055126 0.0065418906 -0.0015493629 -3551.4039 0 682100 -3551.4039 -3551.4039 0.037930715 0.070208554 0.048026289 -0.0044426988 -3551.4039 0 682200 -3551.4039 -3551.4039 0.0015153156 0.0016022919 0.0014003238 0.001543331 -3551.4039 0 682300 -3551.4039 -3551.4039 1.3788492e-05 9.9572916e-06 8.2526259e-06 2.3155558e-05 -3551.4039 0 682360 -3551.4039 -3551.4039 7.9529297e-08 -5.7473946e-08 -5.3643762e-07 8.3249946e-07 -3551.4039 0 Loop time of 1.80172 on 1 procs for 913 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 = -3551.40294731 -3551.40388002 -3551.40388002 Force two-norm initial, final = 2.30797 1.07787e-09 Force max component initial, final = 2.2129 8.83691e-10 Final line search alpha, max atom move = 1 8.83691e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4214 | 1.4214 | 1.4214 | 0.0 | 78.89 Neigh | 0.14161 | 0.14161 | 0.14161 | 0.0 | 7.86 Comm | 0.073915 | 0.073915 | 0.073915 | 0.0 | 4.10 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.1636 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 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 : 682360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682360 -3551.5351 -3551.5351 -646.17409 261.51596 -80.242047 -2119.7962 -3551.5351 0 682400 -3551.536 -3551.536 62.965838 28.412306 85.064616 75.420593 -3551.536 0 682500 -3551.536 -3551.536 -53.375112 -101.16976 -23.8994 -35.056177 -3551.536 0 682600 -3551.536 -3551.536 -0.11531409 -0.29945634 -0.33011121 0.28362529 -3551.536 0 682700 -3551.536 -3551.536 -0.72388901 -1.3207288 -0.16975355 -0.68118469 -3551.536 0 682800 -3551.536 -3551.536 0.0056904933 0.052966436 -0.02815636 -0.0077385964 -3551.536 0 682847 -3551.536 -3551.536 -0.0025548009 0.0038317335 -0.010836884 -0.00065925266 -3551.536 0 Loop time of 0.966405 on 1 procs for 487 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 = -3551.53505069 -3551.53601756 -3551.53601756 Force two-norm initial, final = 2.35133 1.47615e-05 Force max component initial, final = 2.25022 1.15033e-05 Final line search alpha, max atom move = 1 1.15033e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67663 | 0.67663 | 0.67663 | 0.0 | 70.02 Neigh | 0.17763 | 0.17763 | 0.17763 | 0.0 | 18.38 Comm | 0.035897 | 0.035897 | 0.035897 | 0.0 | 3.71 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.05 Other | | 0.07562 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 682847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682847 -3551.9181 -3551.9181 -1921.4801 681.19229 -171.76435 -6273.8682 -3551.9181 0 682900 -3551.9263 -3551.9263 -30.982403 -411.0134 171.3729 146.69329 -3551.9263 0 683000 -3551.9267 -3551.9267 -29.587578 -27.337718 10.534395 -71.959412 -3551.9267 0 683100 -3551.9267 -3551.9267 -0.81942768 -1.6835565 -1.2523682 0.47764163 -3551.9267 0 683200 -3551.9267 -3551.9267 2.0942933 3.9706733 1.5967108 0.71549567 -3551.9267 0 683300 -3551.9267 -3551.9267 -0.024829222 -0.034129894 -0.046413813 0.0060560419 -3551.9267 0 683400 -3551.9267 -3551.9267 0.00085862301 0.0023232773 0.0023314946 -0.0020789029 -3551.9267 0 683500 -3551.9267 -3551.9267 -1.9920512e-05 -0.00013815755 -0.00014657427 0.00022497028 -3551.9267 0 683600 -3551.9267 -3551.9267 -2.3124683e-08 -8.8922236e-07 -1.2873074e-06 2.1071557e-06 -3551.9267 0 683649 -3551.9267 -3551.9267 -1.2370664e-07 -2.779159e-07 -1.1958257e-07 2.6378536e-08 -3551.9267 0 Loop time of 1.47446 on 1 procs for 802 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 = -3551.91809268 -3551.92665759 -3551.92665759 Force two-norm initial, final = 6.94321 3.27646e-10 Force max component initial, final = 6.65965 2.94972e-10 Final line search alpha, max atom move = 1 2.94972e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 72.45 Neigh | 0.22132 | 0.22132 | 0.22132 | 0.0 | 15.01 Comm | 0.054341 | 0.054341 | 0.054341 | 0.0 | 3.69 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1295 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 162 Dangerous builds = 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 : 683649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683649 -3552.5572 -3552.5572 -3203.1775 1097.5534 -345.57525 -10361.511 -3552.5572 0 683700 -3552.5801 -3552.5801 -441.67807 -691.87333 -169.8753 -463.28558 -3552.5801 0 683800 -3552.581 -3552.581 48.421995 58.62526 64.77341 21.867316 -3552.581 0 683900 -3552.581 -3552.581 1.3002046 1.5383264 1.020062 1.3422254 -3552.581 0 684000 -3552.581 -3552.581 -2.6898556 -2.7553414 -2.1889124 -3.125313 -3552.581 0 684100 -3552.581 -3552.581 -0.13738655 3.8795436 -0.95092375 -3.3407795 -3552.581 0 684200 -3552.581 -3552.581 -0.010720291 -0.12190638 0.13517512 -0.045429611 -3552.581 0 684300 -3552.581 -3552.581 -0.070783735 0.023773416 -0.14072094 -0.095403682 -3552.581 0 684367 -3552.581 -3552.581 -0.013052562 0.041865786 0.0031911114 -0.084214584 -3552.581 0 Loop time of 1.28024 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.55724798 -3552.58096397 -3552.58096397 Force two-norm initial, final = 11.4637 0.000106758 Force max component initial, final = 10.9975 8.93837e-05 Final line search alpha, max atom move = 1 8.93837e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91384 | 0.91384 | 0.91384 | 0.0 | 71.38 Neigh | 0.20514 | 0.20514 | 0.20514 | 0.0 | 16.02 Comm | 0.050084 | 0.050084 | 0.050084 | 0.0 | 3.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.1102 | | | 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: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 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 : 684367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684367 -3553.4588 -3553.4588 -4548.6925 1223.452 -528.79705 -14340.733 -3553.4588 0 684400 -3553.5007 -3553.5007 276.87561 948.91476 -78.026062 -40.261855 -3553.5007 0 684500 -3553.505 -3553.505 78.676059 156.96636 5.3020604 73.759756 -3553.505 0 684600 -3553.5052 -3553.5052 -1.4917339 -4.243419 -0.52926093 0.29747829 -3553.5052 0 684700 -3553.5052 -3553.5052 -2.7938148 0.4372214 -7.157001 -1.6616648 -3553.5052 0 684800 -3553.5052 -3553.5052 -0.090809802 0.14962525 -0.0018154832 -0.42023918 -3553.5052 0 684900 -3553.5052 -3553.5052 -0.072256718 -0.1300787 0.045343467 -0.13203492 -3553.5052 0 685000 -3553.5052 -3553.5052 -0.084239382 -0.047434562 -0.065579507 -0.13970408 -3553.5052 0 685100 -3553.5052 -3553.5052 -0.0041047563 0.012170769 -0.015262835 -0.0092222031 -3553.5052 0 685169 -3553.5052 -3553.5052 0.0031564238 0.0077245489 0.0042171353 -0.0024724128 -3553.5052 0 Loop time of 1.47869 on 1 procs for 802 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 = -3553.45881982 -3553.50520348 -3553.50520348 Force two-norm initial, final = 15.8414 1.43946e-05 Force max component initial, final = 15.2183 8.19505e-06 Final line search alpha, max atom move = 1 8.19505e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 68.64 Neigh | 0.27926 | 0.27926 | 0.27926 | 0.0 | 18.89 Comm | 0.058352 | 0.058352 | 0.058352 | 0.0 | 3.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.06 Other | | 0.1251 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 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 : 685169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685169 -3554.632 -3554.632 -5796.8167 1515.9196 -717.04126 -18189.329 -3554.632 0 685200 -3554.7005 -3554.7005 130.72814 2784.1887 -4136.785 1744.7807 -3554.7005 0 685300 -3554.7081 -3554.7081 -41.159711 -6.1591434 -68.789943 -48.530048 -3554.7081 0 685400 -3554.7082 -3554.7082 -3.7002273 34.186506 -34.644992 -10.642196 -3554.7082 0 685500 -3554.7082 -3554.7082 0.64875597 2.3772273 2.6478392 -3.0787986 -3554.7082 0 685600 -3554.7082 -3554.7082 0.47160976 0.69226203 -1.3871209 2.1096881 -3554.7082 0 685700 -3554.7082 -3554.7082 -1.0095166 -0.13831437 -0.92955466 -1.9606807 -3554.7082 0 685800 -3554.7082 -3554.7082 -0.044022702 -0.1117963 -0.023067583 0.0027957743 -3554.7082 0 685900 -3554.7082 -3554.7082 0.1461415 -0.039377704 0.20175778 0.27604443 -3554.7082 0 686000 -3554.7082 -3554.7082 2.3993682e-05 0.0049889499 -0.0036604155 -0.0012565533 -3554.7082 0 686100 -3554.7082 -3554.7082 -4.71501e-06 -4.4134833e-06 -1.606404e-06 -8.1251428e-06 -3554.7082 0 686200 -3554.7082 -3554.7082 -1.1098773e-07 -3.4404752e-07 -9.6327415e-08 1.0741175e-07 -3554.7082 0 686230 -3554.7082 -3554.7082 2.2265877e-08 -2.7639411e-08 -5.6825826e-08 1.5126287e-07 -3554.7082 0 Loop time of 2.6811 on 1 procs for 1061 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 = -3554.63196462 -3554.70820672 -3554.70820672 Force two-norm initial, final = 20.0952 2.22398e-10 Force max component initial, final = 19.2976 1.6048e-10 Final line search alpha, max atom move = 1 1.6048e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0651 | 2.0651 | 2.0651 | 0.0 | 77.02 Neigh | 0.27405 | 0.27405 | 0.27405 | 0.0 | 10.22 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 4.71 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.04 Other | | 0.2143 | | | 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: 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 = 256 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686230 -3556.0837 -3556.0837 -6988.31 1674.1145 -776.11814 -21862.926 -3556.0837 0 686300 -3556.1924 -3556.1924 -316.07937 -168.15781 -155.7709 -624.30939 -3556.1924 0 686400 -3556.1963 -3556.1963 10.62551 93.555858 -57.168355 -4.5109724 -3556.1963 0 686500 -3556.1963 -3556.1963 -97.857551 -76.288585 -146.81563 -70.468438 -3556.1963 0 686600 -3556.1964 -3556.1964 6.5501761 11.095702 15.907512 -7.3526855 -3556.1964 0 686700 -3556.1964 -3556.1964 -0.66646198 0.84449075 -5.8567344 3.0128577 -3556.1964 0 686800 -3556.1964 -3556.1964 0.25473412 1.3684997 -2.5916476 1.9873502 -3556.1964 0 686900 -3556.1964 -3556.1964 0.22226168 0.26627266 -0.1801135 0.58062586 -3556.1964 0 687000 -3556.1964 -3556.1964 -0.004830913 -0.0058721645 -0.0013965764 -0.0072239981 -3556.1964 0 687005 -3556.1964 -3556.1964 0.0020057122 4.4070564e-05 0.0022163321 0.003756734 -3556.1964 0 Loop time of 1.9997 on 1 procs for 775 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 = -3556.0837432 -3556.19635965 -3556.19635965 Force two-norm initial, final = 24.1443 7.3705e-06 Force max component initial, final = 23.1878 3.98441e-06 Final line search alpha, max atom move = 1 3.98441e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 63.54 Neigh | 0.48627 | 0.48627 | 0.48627 | 0.0 | 24.32 Comm | 0.076925 | 0.076925 | 0.076925 | 0.0 | 3.85 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.1648 | | | 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: 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 = 328 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 : 687005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687005 -3557.8174 -3557.8174 -8259.0309 1629.4705 -1069.3062 -25337.257 -3557.8174 0 687100 -3557.9689 -3557.9689 279.07152 1815.6395 -1823.0041 844.57921 -3557.9689 0 687200 -3557.9721 -3557.9721 -15.308539 -41.185585 241.37498 -246.11501 -3557.9721 0 687300 -3557.9721 -3557.9721 16.599819 41.304228 -7.0372682 15.532498 -3557.9721 0 687400 -3557.9721 -3557.9721 9.0325892 -2.8896106 25.339043 4.6483353 -3557.9721 0 687500 -3557.9721 -3557.9721 0.64651342 3.8017382 0.12104602 -1.9832439 -3557.9721 0 687600 -3557.9721 -3557.9721 0.15195225 0.19038916 0.19473328 0.070734312 -3557.9721 0 687700 -3557.9721 -3557.9721 0.072659217 -0.024425239 0.050653878 0.19174901 -3557.9721 0 687800 -3557.9721 -3557.9721 -0.00016178084 0.00022436689 -0.00069960389 -1.0105517e-05 -3557.9721 0 687900 -3557.9721 -3557.9721 -1.0137756e-07 -1.2523971e-07 -2.4291769e-07 6.4024712e-08 -3557.9721 0 687908 -3557.9721 -3557.9721 -8.7719572e-08 -7.9901594e-08 3.9343068e-08 -2.2260019e-07 -3557.9721 0 Loop time of 2.1413 on 1 procs for 903 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 = -3557.81743778 -3557.97214082 -3557.97214082 Force two-norm initial, final = 27.9697 3.09538e-10 Force max component initial, final = 26.8625 2.36003e-10 Final line search alpha, max atom move = 1 2.36003e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4272 | 1.4272 | 1.4272 | 0.0 | 66.65 Neigh | 0.42364 | 0.42364 | 0.42364 | 0.0 | 19.78 Comm | 0.077474 | 0.077474 | 0.077474 | 0.0 | 3.62 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.2117 | | | 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: 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 = 316 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 : 687908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687908 -3559.8223 -3559.8223 -9246.4786 1592.5737 -977.53732 -28354.472 -3559.8223 0 688000 -3560.0163 -3560.0163 -1719.9062 -2382.965 -946.70655 -1830.0471 -3560.0163 0 688100 -3560.0194 -3560.0194 -401.49543 -459.97155 -120.63335 -623.8814 -3560.0194 0 688200 -3560.0196 -3560.0196 29.915492 72.106321 7.2707015 10.369452 -3560.0196 0 688300 -3560.0196 -3560.0196 2.4391195 5.4369798 -4.0886858 5.9690644 -3560.0196 0 688400 -3560.0196 -3560.0196 0.28902435 1.0072802 0.070124258 -0.21033142 -3560.0196 0 688500 -3560.0196 -3560.0196 0.041541715 -1.4584498 0.21903089 1.3640441 -3560.0196 0 688600 -3560.0196 -3560.0196 1.1184301 1.4635146 1.4793628 0.41241281 -3560.0196 0 688700 -3560.0196 -3560.0196 0.022748279 -0.0069265762 0.06987173 0.0052996841 -3560.0196 0 688800 -3560.0196 -3560.0196 -0.0032218248 -0.0026202637 -0.0012589024 -0.0057863085 -3560.0196 0 688900 -3560.0196 -3560.0196 0.00013353682 -0.00096663238 0.0012416689 0.00012557393 -3560.0196 0 689000 -3560.0196 -3560.0196 -4.7703148e-05 -0.0002204946 6.3119123e-05 1.426603e-05 -3560.0196 0 689089 -3560.0196 -3560.0196 -1.1944104e-07 -8.4709747e-08 -1.7473215e-07 -9.888123e-08 -3560.0196 0 Loop time of 2.35623 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.82233793 -3560.01958566 -3560.01958566 Force two-norm initial, final = 31.2817 2.53484e-10 Force max component initial, final = 30.0481 1.85089e-10 Final line search alpha, max atom move = 1 1.85089e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 72.93 Neigh | 0.31901 | 0.31901 | 0.31901 | 0.0 | 13.54 Comm | 0.091449 | 0.091449 | 0.091449 | 0.0 | 3.88 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.06 Other | | 0.2258 | | | 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: 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 = 254 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689089 -3562.0567 -3562.0567 -9993.9026 1188.2885 -880.51661 -30289.48 -3562.0567 0 689100 -3562.2392 -3562.2392 -375.8326 -2217.403 -6239.0482 7328.9534 -3562.2392 0 689200 -3562.2863 -3562.2863 184.36332 121.05518 808.68731 -376.65253 -3562.2863 0 689300 -3562.2875 -3562.2875 -283.12706 -183.32053 -522.34419 -143.71646 -3562.2875 0 689400 -3562.2875 -3562.2875 -0.22537178 23.652037 -10.041393 -14.28676 -3562.2875 0 689500 -3562.2875 -3562.2875 0.21401582 -0.88444012 0.73734038 0.7891472 -3562.2875 0 689600 -3562.2875 -3562.2875 0.66697094 1.2017241 0.72577941 0.073409289 -3562.2875 0 689700 -3562.2875 -3562.2875 -0.0015841633 0.0036390472 -0.0024521271 -0.00593941 -3562.2875 0 689800 -3562.2875 -3562.2875 -0.0011022679 -0.0010052389 -0.000983338 -0.0013182268 -3562.2875 0 689900 -3562.2875 -3562.2875 4.7339508e-08 2.9150046e-07 -2.3272142e-07 8.3239476e-08 -3562.2875 0 689927 -3562.2875 -3562.2875 1.546809e-08 1.9341591e-08 -2.7840089e-08 5.4902767e-08 -3562.2875 0 Loop time of 1.71553 on 1 procs for 838 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 = -3562.0566624 -3562.28754415 -3562.28754415 Force two-norm initial, final = 33.4148 1.95234e-10 Force max component initial, final = 32.083 5.81562e-11 Final line search alpha, max atom move = 1 5.81562e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 68.82 Neigh | 0.30051 | 0.30051 | 0.30051 | 0.0 | 17.52 Comm | 0.06775 | 0.06775 | 0.06775 | 0.0 | 3.95 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1655 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 264 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 : 689927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689927 -3564.422 -3564.422 -10347.222 590.95032 -686.49796 -30946.117 -3564.422 0 690000 -3564.6603 -3564.6603 297.42873 566.03146 -27.483841 353.73858 -3564.6603 0 690100 -3564.6677 -3564.6677 16.824498 18.464086 15.616953 16.392457 -3564.6677 0 690200 -3564.6678 -3564.6678 -4.4191146 -6.2835347 -6.8269451 -0.14686401 -3564.6678 0 690300 -3564.6678 -3564.6678 -14.111732 -32.650855 3.2737988 -12.958139 -3564.6678 0 690400 -3564.6678 -3564.6678 -0.38999342 -1.0502326 0.93907119 -1.0588189 -3564.6678 0 690500 -3564.6678 -3564.6678 -0.024116268 -0.0062190688 -0.030260492 -0.035869245 -3564.6678 0 690600 -3564.6678 -3564.6678 -0.00024061822 0.00058826535 -0.00050973516 -0.00080038486 -3564.6678 0 690700 -3564.6678 -3564.6678 4.0835518e-07 1.7238344e-07 2.7559481e-07 7.7708728e-07 -3564.6678 0 690716 -3564.6678 -3564.6678 -1.6257575e-08 -2.3316458e-08 -2.7689045e-08 2.2327779e-09 -3564.6678 0 Loop time of 1.7164 on 1 procs for 789 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 = -3564.42202139 -3564.66776367 -3564.66776367 Force two-norm initial, final = 34.1349 6.81079e-11 Force max component initial, final = 32.7617 2.93002e-11 Final line search alpha, max atom move = 1 2.93002e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 67.18 Neigh | 0.34815 | 0.34815 | 0.34815 | 0.0 | 20.28 Comm | 0.066581 | 0.066581 | 0.066581 | 0.0 | 3.88 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1475 | | | 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: 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 = 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 : 690716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690716 -3566.7488 -3566.7488 -10000.333 -249.34494 -281.8077 -29469.848 -3566.7488 0 690800 -3566.9722 -3566.9722 228.07779 181.35035 146.94779 355.93523 -3566.9722 0 690900 -3566.9736 -3566.9736 -2.2336834 -114.44348 -188.22144 295.96387 -3566.9736 0 691000 -3566.9736 -3566.9736 -30.69019 -83.696197 -20.370847 11.996472 -3566.9736 0 691100 -3566.9736 -3566.9736 -1.6243314 -3.7271889 -3.6786586 2.5328534 -3566.9736 0 691200 -3566.9736 -3566.9736 19.718967 26.60634 27.020686 5.5298759 -3566.9736 0 691300 -3566.9736 -3566.9736 1.5863616 2.2396266 2.0546694 0.4647887 -3566.9736 0 691400 -3566.9736 -3566.9736 -0.0059827448 0.0015992853 -0.037770505 0.018222985 -3566.9736 0 691407 -3566.9736 -3566.9736 0.076911115 0.19885778 0.085383402 -0.053507833 -3566.9736 0 Loop time of 1.56591 on 1 procs for 691 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 = -3566.74883092 -3566.97364408 -3566.97364408 Force two-norm initial, final = 32.5105 0.000244808 Force max component initial, final = 31.1828 0.000210291 Final line search alpha, max atom move = 1 0.000210291 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98723 | 0.98723 | 0.98723 | 0.0 | 63.05 Neigh | 0.38952 | 0.38952 | 0.38952 | 0.0 | 24.87 Comm | 0.063659 | 0.063659 | 0.063659 | 0.0 | 4.07 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Other | | 0.1245 | | | 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: 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 = 320 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691407 -3568.7677 -3568.7677 -8544.9462 -1358.5884 566.76868 -24843.019 -3568.7677 0 691500 -3568.9255 -3568.9255 300.67003 -416.3006 577.66931 740.64138 -3568.9255 0 691600 -3568.9269 -3568.9269 25.543431 4.9612583 16.002345 55.666691 -3568.9269 0 691700 -3568.927 -3568.927 -3.3809585 -6.4085517 -5.2006466 1.4663228 -3568.927 0 691800 -3568.927 -3568.927 4.7412366 5.778385 6.2888266 2.1564982 -3568.927 0 691900 -3568.927 -3568.927 -1.9840325 -7.2399564 0.38060765 0.90725136 -3568.927 0 692000 -3568.927 -3568.927 -0.54438813 -0.78278929 -0.60225844 -0.24811667 -3568.927 0 692100 -3568.927 -3568.927 -0.00011004287 0.0013927168 0.0012596899 -0.0029825353 -3568.927 0 692200 -3568.927 -3568.927 -1.6541836e-07 -4.9623237e-07 -6.3760472e-08 6.3737759e-08 -3568.927 0 692204 -3568.927 -3568.927 -7.6128556e-07 -3.7663919e-07 -4.1333576e-08 -1.8658839e-06 -3568.927 0 Loop time of 1.61522 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.76774006 -3568.92701394 -3568.92701394 Force two-norm initial, final = 27.4589 2.01777e-09 Force max component initial, final = 26.2746 1.97356e-09 Final line search alpha, max atom move = 1 1.97356e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 68.93 Neigh | 0.29514 | 0.29514 | 0.29514 | 0.0 | 18.27 Comm | 0.063755 | 0.063755 | 0.063755 | 0.0 | 3.95 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1418 | | | 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: 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 = 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 : 692204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692204 -3570.1383 -3570.1383 -5622.3145 -2473.4558 1751.3924 -16144.88 -3570.1383 0 692300 -3570.2051 -3570.2051 -257.7371 -701.65066 -246.99538 175.43475 -3570.2051 0 692400 -3570.2055 -3570.2055 -35.606795 -86.707811 -60.929546 40.816972 -3570.2055 0 692500 -3570.2055 -3570.2055 -35.437356 -44.178548 -30.994488 -31.139033 -3570.2055 0 692600 -3570.2055 -3570.2055 -0.57575364 -34.396789 15.347838 17.32169 -3570.2055 0 692700 -3570.2055 -3570.2055 -1.9295242 -4.2182011 -0.85887649 -0.71149508 -3570.2055 0 692800 -3570.2055 -3570.2055 1.2328073 1.5057281 1.6565602 0.53613355 -3570.2055 0 692900 -3570.2055 -3570.2055 0.0011504655 0.0011826532 0.0047691207 -0.0025003775 -3570.2055 0 692983 -3570.2055 -3570.2055 8.3704092e-08 1.8092659e-06 -1.1023017e-06 -4.5585197e-07 -3570.2055 0 Loop time of 1.64346 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.13833262 -3570.2054658 -3570.2054658 Force two-norm initial, final = 18.1309 2.35741e-09 Force max component initial, final = 17.0686 1.91228e-09 Final line search alpha, max atom move = 1 1.91228e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 66.26 Neigh | 0.34812 | 0.34812 | 0.34812 | 0.0 | 21.18 Comm | 0.066381 | 0.066381 | 0.066381 | 0.0 | 4.04 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.06 Other | | 0.1389 | | | 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: 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 = 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 : 692983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692983 -3570.5737 -3570.5737 -1798.2683 -3561.3372 2915.7878 -4749.2555 -3570.5737 0 693000 -3570.5786 -3570.5786 -1974.6505 -1803.7556 -1727.4409 -2392.7551 -3570.5786 0 693100 -3570.5795 -3570.5795 60.108279 16.004651 174.95595 -10.635765 -3570.5795 0 693200 -3570.5795 -3570.5795 10.745446 2.10077 12.472003 17.663564 -3570.5795 0 693300 -3570.5795 -3570.5795 3.1526745 4.3621988 3.9840004 1.1118242 -3570.5795 0 693400 -3570.5795 -3570.5795 0.077275944 0.33959766 0.0034451014 -0.11121493 -3570.5795 0 693500 -3570.5795 -3570.5795 0.026595245 0.028472225 0.0041069173 0.047206593 -3570.5795 0 693600 -3570.5795 -3570.5795 0.0020831298 0.002852865 0.00062114651 0.0027753779 -3570.5795 0 693700 -3570.5795 -3570.5795 0.00014838288 6.2675559e-05 0.00012202512 0.00026044795 -3570.5795 0 693800 -3570.5795 -3570.5795 2.0124757e-06 1.7297118e-06 3.1770485e-07 3.9900104e-06 -3570.5795 0 693893 -3570.5795 -3570.5795 4.2076205e-08 8.014083e-08 -9.1361372e-08 1.3744916e-07 -3570.5795 0 Loop time of 1.70642 on 1 procs for 910 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.57370103 -3570.57951689 -3570.57951689 Force two-norm initial, final = 7.15754 2.99322e-10 Force max component initial, final = 5.01976 1.45279e-10 Final line search alpha, max atom move = 1 1.45279e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 76.70 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 10.20 Comm | 0.061789 | 0.061789 | 0.061789 | 0.0 | 3.62 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.06 Other | | 0.1605 | | | 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: 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 = 142 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 : 693893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693893 -3570.0362 -3570.0362 2349.71 -4460.9286 4142.7574 7367.3013 -3570.0362 0 693900 -3570.0458 -3570.0458 -608.11784 -720.77016 -706.69902 -396.88434 -3570.0458 0 694000 -3570.0496 -3570.0496 -14.564756 157.77008 212.41732 -413.88167 -3570.0496 0 694100 -3570.0497 -3570.0497 -27.619909 -22.534297 -44.115591 -16.209838 -3570.0497 0 694200 -3570.0497 -3570.0497 -4.2016789 -1.5235899 -5.7886347 -5.2928122 -3570.0497 0 694300 -3570.0497 -3570.0497 0.33439285 4.8329367 -2.9445351 -0.88522307 -3570.0497 0 694400 -3570.0497 -3570.0497 0.022808111 0.1536438 0.080031576 -0.16525105 -3570.0497 0 694493 -3570.0497 -3570.0497 0.0085956598 0.047283206 0.017714408 -0.039210635 -3570.0497 0 Loop time of 1.27079 on 1 procs for 600 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 = -3570.03623737 -3570.04973997 -3570.04973997 Force two-norm initial, final = 10.3817 7.00359e-05 Force max component initial, final = 7.78634 4.9985e-05 Final line search alpha, max atom move = 1 4.9985e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88602 | 0.88602 | 0.88602 | 0.0 | 69.72 Neigh | 0.2232 | 0.2232 | 0.2232 | 0.0 | 17.56 Comm | 0.049591 | 0.049591 | 0.049591 | 0.0 | 3.90 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.1111 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 192 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694493 -3568.7691 -3568.7691 5767.3794 -4802.0541 4922.4446 17181.748 -3568.7691 0 694500 -3568.8154 -3568.8154 -821.79416 -399.64413 -1948.4311 -117.30725 -3568.8154 0 694600 -3568.8361 -3568.8361 -18.521556 24.467793 -126.11661 46.08415 -3568.8361 0 694700 -3568.8366 -3568.8366 11.625707 6.1137755 4.2545378 24.508807 -3568.8366 0 694800 -3568.8366 -3568.8366 2.3975215 -1.4267264 0.092973717 8.5263171 -3568.8366 0 694900 -3568.8367 -3568.8367 6.589682 -4.6140119 6.7171409 17.665917 -3568.8367 0 695000 -3568.8367 -3568.8367 0.18201557 0.089420614 -0.29604556 0.75267167 -3568.8367 0 695100 -3568.8367 -3568.8367 0.0056044684 0.0077454232 0.012174987 -0.003107005 -3568.8367 0 695200 -3568.8367 -3568.8367 -0.00046137411 -0.0012684867 -0.0014405921 0.0013249565 -3568.8367 0 695300 -3568.8367 -3568.8367 -2.2205522e-06 -1.2344936e-05 2.8954996e-06 2.7877792e-06 -3568.8367 0 695397 -3568.8367 -3568.8367 -3.293622e-08 -3.2538615e-08 -3.2716189e-08 -3.3553854e-08 -3568.8367 0 Loop time of 1.96392 on 1 procs for 904 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 = -3568.76913818 -3568.83665184 -3568.83665184 Force two-norm initial, final = 20.3402 1.14247e-10 Force max component initial, final = 18.1607 3.54634e-11 Final line search alpha, max atom move = 1 3.54634e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 69.15 Neigh | 0.34759 | 0.34759 | 0.34759 | 0.0 | 17.70 Comm | 0.072335 | 0.072335 | 0.072335 | 0.0 | 3.68 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.05 Other | | 0.1847 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 243 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 : 695397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695397 -3567.1379 -3567.1379 8008.6382 -4541.6352 5122.1008 23445.449 -3567.1379 0 695400 -3567.1537 -3567.1537 8675.8545 4561.3891 542.36847 20923.806 -3567.1537 0 695500 -3567.254 -3567.254 1557.8115 1797.9993 533.83701 2341.5981 -3567.254 0 695600 -3567.2549 -3567.2549 -10.953323 32.738683 -37.414811 -28.183839 -3567.2549 0 695700 -3567.2549 -3567.2549 -7.7639314 -2.2749341 -17.126493 -3.8903669 -3567.2549 0 695800 -3567.2549 -3567.2549 0.11557046 0.35647977 0.11730308 -0.12707148 -3567.2549 0 695900 -3567.2549 -3567.2549 0.073333786 -0.1386133 0.31752785 0.041086811 -3567.2549 0 696000 -3567.2549 -3567.2549 0.002763949 0.0027780251 0.0022277874 0.0032860346 -3567.2549 0 696100 -3567.2549 -3567.2549 -1.4607051e-07 -1.4922855e-07 -9.5631817e-07 6.673352e-07 -3567.2549 0 696200 -3567.2549 -3567.2549 8.8295908e-08 -3.9166675e-07 -8.1508719e-08 7.3806319e-07 -3567.2549 0 696217 -3567.2549 -3567.2549 1.7984801e-07 6.2640349e-08 6.3632164e-08 4.1327152e-07 -3567.2549 0 Loop time of 1.63154 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 = -3567.13790795 -3567.25490077 -3567.25490077 Force two-norm initial, final = 26.8679 4.4946e-10 Force max component initial, final = 24.7869 4.36888e-10 Final line search alpha, max atom move = 1 4.36888e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 71.96 Neigh | 0.24594 | 0.24594 | 0.24594 | 0.0 | 15.07 Comm | 0.063605 | 0.063605 | 0.063605 | 0.0 | 3.90 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.06 Other | | 0.1468 | | | 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: 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 = 209 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696217 -3565.4379 -3565.4379 8545.5863 -4302.5615 4826.6281 25112.692 -3565.4379 0 696300 -3565.5696 -3565.5696 -396.75101 -157.82439 -557.51955 -474.9091 -3565.5696 0 696400 -3565.5709 -3565.5709 -83.912433 4.7735418 -169.03856 -87.47228 -3565.5709 0 696500 -3565.571 -3565.571 17.876414 13.704721 30.299754 9.6247661 -3565.571 0 696600 -3565.571 -3565.571 0.77831325 0.68250176 0.96140623 0.69103175 -3565.571 0 696700 -3565.571 -3565.571 -1.5171647 0.6730369 -0.73058064 -4.4939503 -3565.571 0 696800 -3565.571 -3565.571 0.078214337 0.63703126 0.031330783 -0.43371903 -3565.571 0 696900 -3565.571 -3565.571 -0.16051377 -0.97360723 0.16386502 0.3282009 -3565.571 0 697000 -3565.571 -3565.571 0.0046020458 0.011404486 0.020458243 -0.018056592 -3565.571 0 697100 -3565.571 -3565.571 -0.0036355247 0.011194543 -0.014398793 -0.0077023244 -3565.571 0 697200 -3565.571 -3565.571 -0.0076150133 -0.006634679 -0.012032589 -0.0041777716 -3565.571 0 697300 -3565.571 -3565.571 4.8317636e-05 0.0038705518 -0.0091698276 0.0054442287 -3565.571 0 697400 -3565.571 -3565.571 -8.0921513e-07 7.9928246e-06 6.8931158e-06 -1.7313586e-05 -3565.571 0 697483 -3565.571 -3565.571 -2.1881035e-08 -4.5205696e-08 -7.3576994e-08 5.3139586e-08 -3565.571 0 Loop time of 2.72011 on 1 procs for 1266 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 = -3565.43791345 -3565.57096082 -3565.57096082 Force two-norm initial, final = 28.557 1.5638e-10 Force max component initial, final = 26.5579 7.78321e-11 Final line search alpha, max atom move = 1 7.78321e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 72.96 Neigh | 0.34034 | 0.34034 | 0.34034 | 0.0 | 12.51 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 3.88 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.05 Other | | 0.2879 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 243 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 : 697483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697483 -3563.8515 -3563.8515 8267.4532 -3834.1965 4226.6129 24409.943 -3563.8515 0 697500 -3563.9589 -3563.9589 -2468.5044 -4910.3462 -1096.5917 -1398.5752 -3563.9589 0 697600 -3563.9734 -3563.9734 362.84644 420.34811 322.97793 345.21327 -3563.9734 0 697700 -3563.9736 -3563.9736 18.788245 -0.1602433 46.515723 10.009254 -3563.9736 0 697800 -3563.9737 -3563.9737 -23.819765 -25.536315 -13.001156 -32.921823 -3563.9737 0 697900 -3563.9737 -3563.9737 -1.0823462 -0.26793933 -1.8962795 -1.0828198 -3563.9737 0 698000 -3563.9737 -3563.9737 0.42681175 0.57585235 0.31605918 0.38852373 -3563.9737 0 698092 -3563.9737 -3563.9737 0.030036885 0.076743874 -0.051393112 0.064759894 -3563.9737 0 Loop time of 1.38077 on 1 procs for 609 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 = -3563.85147849 -3563.97365302 -3563.97365302 Force two-norm initial, final = 27.5843 0.000261164 Force max component initial, final = 25.8236 8.12244e-05 Final line search alpha, max atom move = 1 8.12244e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91605 | 0.91605 | 0.91605 | 0.0 | 66.34 Neigh | 0.28442 | 0.28442 | 0.28442 | 0.0 | 20.60 Comm | 0.052898 | 0.052898 | 0.052898 | 0.0 | 3.83 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.1265 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 231 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698092 -3562.4742 -3562.4742 7243.1589 -3200.3725 3554.8236 21375.025 -3562.4742 0 698100 -3562.5383 -3562.5383 -3028.3119 -1472.8714 -6209.8731 -1402.1911 -3562.5383 0 698200 -3562.5677 -3562.5677 -80.578196 51.701827 -161.26722 -132.1692 -3562.5677 0 698300 -3562.5691 -3562.5691 -1.4097882 -26.062486 -1.281943 23.115064 -3562.5691 0 698400 -3562.5692 -3562.5692 -5.4078329 6.6037206 -15.185154 -7.6420653 -3562.5692 0 698500 -3562.5692 -3562.5692 3.8394057 0.72229322 9.1700257 1.6258982 -3562.5692 0 698600 -3562.5692 -3562.5692 -0.047194144 -0.040535626 1.0445814 -1.1456282 -3562.5692 0 698700 -3562.5692 -3562.5692 -0.025222955 -0.1467675 0.28868098 -0.21758234 -3562.5692 0 698800 -3562.5692 -3562.5692 0.10856196 -0.081654264 0.023474263 0.38386589 -3562.5692 0 698888 -3562.5692 -3562.5692 -0.029053167 -0.2015913 -0.061747387 0.17617919 -3562.5692 0 Loop time of 1.7917 on 1 procs for 796 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 = -3562.47423727 -3562.56916324 -3562.56916324 Force two-norm initial, final = 24.1158 0.000305087 Force max component initial, final = 22.6206 0.00021342 Final line search alpha, max atom move = 1 0.00021342 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 68.09 Neigh | 0.34877 | 0.34877 | 0.34877 | 0.0 | 19.47 Comm | 0.079942 | 0.079942 | 0.079942 | 0.0 | 4.46 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.05 Other | | 0.1419 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 289 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 : 698888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698888 -3561.3518 -3561.3518 5973.5107 -2525.9388 2812.0861 17634.385 -3561.3518 0 698900 -3561.4039 -3561.4039 -442.69838 -1956.2728 503.79876 124.3789 -3561.4039 0 699000 -3561.4162 -3561.4162 134.6275 280.37414 -116.27771 239.78608 -3561.4162 0 699100 -3561.4165 -3561.4165 6.6347133 13.606177 11.373274 -5.0753105 -3561.4165 0 699200 -3561.4165 -3561.4165 -12.503919 -24.669474 -7.4239174 -5.4183644 -3561.4165 0 699300 -3561.4165 -3561.4165 1.5322063 1.4988349 1.5014618 1.5963221 -3561.4165 0 699400 -3561.4165 -3561.4165 -0.35264863 4.6580066 6.1380682 -11.854021 -3561.4165 0 699500 -3561.4165 -3561.4165 -0.037628793 0.040668394 0.26884575 -0.42240052 -3561.4165 0 699600 -3561.4165 -3561.4165 -0.0011626685 0.0062060312 0.013676596 -0.023370632 -3561.4165 0 699700 -3561.4165 -3561.4165 6.2977523e-05 -0.00044412201 0.00087260184 -0.00023954726 -3561.4165 0 699800 -3561.4165 -3561.4165 4.1862077e-07 1.1002461e-06 2.6527116e-06 -2.4970954e-06 -3561.4165 0 699821 -3561.4165 -3561.4165 -1.3264721e-07 -4.1612494e-08 -1.9729021e-07 -1.5903893e-07 -3561.4165 0 Loop time of 2.39336 on 1 procs for 933 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 = -3561.3517885 -3561.41650532 -3561.41650532 Force two-norm initial, final = 19.8504 4.24034e-10 Force max component initial, final = 18.6677 2.08899e-10 Final line search alpha, max atom move = 1 2.08899e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.686 | 1.686 | 1.686 | 0.0 | 70.45 Neigh | 0.35793 | 0.35793 | 0.35793 | 0.0 | 14.95 Comm | 0.12012 | 0.12012 | 0.12012 | 0.0 | 5.02 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.05 Other | | 0.2279 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 265 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699821 -3560.5043 -3560.5043 4553.4744 -1904.7625 2115.5224 13449.663 -3560.5043 0 699900 -3560.5409 -3560.5409 -10.603692 -74.4488 58.603344 -15.965621 -3560.5409 0 700000 -3560.5419 -3560.5419 13.750987 13.072243 13.897938 14.282779 -3560.5419 0 700100 -3560.5419 -3560.5419 22.401691 39.617179 -10.657586 38.245481 -3560.5419 0 700200 -3560.5419 -3560.5419 -7.3612297 -4.7685212 -5.4170334 -11.898135 -3560.5419 0 700300 -3560.5419 -3560.5419 1.9447519 2.9567697 0.47843713 2.3990488 -3560.5419 0 700400 -3560.5419 -3560.5419 0.0066224407 -0.034993859 -0.038650087 0.093511269 -3560.5419 0 700500 -3560.5419 -3560.5419 -0.0050563995 -0.0088984855 0.02323833 -0.029509043 -3560.5419 0 700600 -3560.5419 -3560.5419 6.1103489e-05 6.3497401e-05 6.3503418e-05 5.6309648e-05 -3560.5419 0 700688 -3560.5419 -3560.5419 7.2993323e-09 -1.3675079e-08 -3.1700099e-09 3.8743086e-08 -3560.5419 0 Loop time of 1.81654 on 1 procs for 867 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 = -3560.50430468 -3560.54192658 -3560.54192658 Force two-norm initial, final = 15.1213 1.16547e-10 Force max component initial, final = 14.2415 4.10236e-11 Final line search alpha, max atom move = 1 4.10236e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 72.71 Neigh | 0.27441 | 0.27441 | 0.27441 | 0.0 | 15.11 Comm | 0.066612 | 0.066612 | 0.066612 | 0.0 | 3.67 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Other | | 0.1536 | | | 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: 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 = 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 : 700688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700688 -3559.9418 -3559.9418 2802.4169 -1475.8517 1277.0539 8606.0486 -3559.9418 0 700700 -3559.9551 -3559.9551 -164.87601 -501.82323 95.220903 -88.025704 -3559.9551 0 700800 -3559.9583 -3559.9583 120.09329 79.169914 70.54345 210.56651 -3559.9583 0 700900 -3559.9584 -3559.9584 -9.3985439 -1.0572914 -32.603646 5.465306 -3559.9584 0 701000 -3559.9584 -3559.9584 -5.8741433 -3.366514 -11.638457 -2.6174585 -3559.9584 0 701100 -3559.9584 -3559.9584 2.5148028 4.9298596 -3.2026407 5.8171896 -3559.9584 0 701200 -3559.9584 -3559.9584 -0.55342239 -0.49959759 -0.38311729 -0.77755228 -3559.9584 0 701300 -3559.9584 -3559.9584 -0.30627322 -0.090354732 -0.34435968 -0.48410524 -3559.9584 0 701370 -3559.9584 -3559.9584 -0.034479299 -0.088923607 -0.015177282 0.00066299268 -3559.9584 0 Loop time of 1.56572 on 1 procs for 682 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 = -3559.94180551 -3559.9583559 -3559.9583559 Force two-norm initial, final = 9.72668 0.000201725 Force max component initial, final = 9.11457 9.41925e-05 Final line search alpha, max atom move = 1 9.41925e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 66.51 Neigh | 0.34022 | 0.34022 | 0.34022 | 0.0 | 21.73 Comm | 0.058338 | 0.058338 | 0.058338 | 0.0 | 3.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.05 Other | | 0.1248 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 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 : 701370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701370 -3559.6667 -3559.6667 1376.423 -617.30136 620.30534 4126.2652 -3559.6667 0 701400 -3559.6705 -3559.6705 377.6338 167.18075 928.85397 36.866678 -3559.6705 0 701500 -3559.6707 -3559.6707 12.292082 36.614694 -19.289294 19.550846 -3559.6707 0 701600 -3559.6707 -3559.6707 1.4333511 -2.4450843 3.0552836 3.6898539 -3559.6707 0 701700 -3559.6707 -3559.6707 0.75910165 0.32136192 0.87754987 1.0783932 -3559.6707 0 701800 -3559.6707 -3559.6707 0.13784388 0.01409859 0.29712279 0.10231028 -3559.6707 0 701900 -3559.6707 -3559.6707 0.41513306 0.32914129 0.46051614 0.45574175 -3559.6707 0 702000 -3559.6707 -3559.6707 0.018295618 0.019171096 0.013718389 0.02199737 -3559.6707 0 702100 -3559.6707 -3559.6707 -0.009728211 -0.009344671 -0.0094678167 -0.010372145 -3559.6707 0 702200 -3559.6707 -3559.6707 1.90733e-06 1.6611158e-06 1.9357713e-06 2.125103e-06 -3559.6707 0 702230 -3559.6707 -3559.6707 -3.5361025e-07 -1.5249926e-05 1.1117915e-05 3.07118e-06 -3559.6707 0 Loop time of 1.58927 on 1 procs for 860 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 = -3559.66671585 -3559.67073802 -3559.67073802 Force two-norm initial, final = 4.661 2.0311e-08 Force max component initial, final = 4.37065 1.61543e-08 Final line search alpha, max atom move = 1 1.61543e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 76.54 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 10.43 Comm | 0.057849 | 0.057849 | 0.057849 | 0.0 | 3.64 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.1482 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 702230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702230 -3559.6772 -3559.6772 -21.187386 7.9575786 -8.5449808 -62.974754 -3559.6772 0 702300 -3559.6772 -3559.6772 -0.32545926 0.95657185 0.7540846 -2.6870342 -3559.6772 0 702400 -3559.6772 -3559.6772 0.42151605 1.0513153 0.92253039 -0.70929752 -3559.6772 0 702500 -3559.6772 -3559.6772 -0.98086055 -1.4353322 -0.66107303 -0.84617643 -3559.6772 0 702600 -3559.6772 -3559.6772 0.041105978 -0.2068608 0.0027014797 0.32747725 -3559.6772 0 702656 -3559.6772 -3559.6772 0.0093872582 -0.0081452066 0.093725561 -0.057418579 -3559.6772 0 Loop time of 0.755026 on 1 procs for 426 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 = -3559.67721695 -3559.67721761 -3559.67721761 Force two-norm initial, final = 0.0695124 0.000135733 Force max component initial, final = 0.0667089 9.9283e-05 Final line search alpha, max atom move = 1 9.9283e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63799 | 0.63799 | 0.63799 | 0.0 | 84.50 Neigh | 0.016382 | 0.016382 | 0.016382 | 0.0 | 2.17 Comm | 0.025174 | 0.025174 | 0.025174 | 0.0 | 3.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.06 Other | | 0.0749 | | | 9.92 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: 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 = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702656 -3559.9749 -3559.9749 -1411.5046 636.05717 -643.52365 -4227.0474 -3559.9749 0 702700 -3559.9788 -3559.9788 112.71575 396.81869 97.921752 -156.59319 -3559.9788 0 702800 -3559.979 -3559.979 -61.672688 -123.22939 59.037012 -120.82569 -3559.979 0 702900 -3559.9791 -3559.9791 2.3920814 3.1857915 2.0958956 1.8945572 -3559.9791 0 703000 -3559.9791 -3559.9791 -2.9229957 -2.6567007 -1.1657376 -4.9465487 -3559.9791 0 703100 -3559.9791 -3559.9791 0.49190128 0.19766215 0.82160973 0.45643198 -3559.9791 0 703200 -3559.9791 -3559.9791 -0.0059668614 -0.028061749 0.030375291 -0.020214126 -3559.9791 0 703300 -3559.9791 -3559.9791 -0.0058210859 -0.022875668 0.03179166 -0.02637925 -3559.9791 0 703400 -3559.9791 -3559.9791 -0.0012171005 -0.0013356649 -0.0017006145 -0.00061502203 -3559.9791 0 703500 -3559.9791 -3559.9791 2.5850928e-07 1.4290558e-06 4.422653e-06 -5.076181e-06 -3559.9791 0 703517 -3559.9791 -3559.9791 -4.0857125e-06 -4.0844678e-06 -2.0717476e-05 1.2544806e-05 -3559.9791 0 Loop time of 1.66975 on 1 procs for 861 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 = -3559.97485671 -3559.97905814 -3559.97905814 Force two-norm initial, final = 4.76645 2.63663e-08 Force max component initial, final = 4.47769 2.19446e-08 Final line search alpha, max atom move = 1 2.19446e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2025 | 1.2025 | 1.2025 | 0.0 | 72.01 Neigh | 0.24218 | 0.24218 | 0.24218 | 0.0 | 14.50 Comm | 0.064609 | 0.064609 | 0.064609 | 0.0 | 3.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.06 Other | | 0.1593 | | | 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: 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 = 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 : 703517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703517 -3560.5584 -3560.5584 -2777.679 1443.4811 -1271.9303 -8504.588 -3560.5584 0 703600 -3560.5746 -3560.5746 -66.428054 332.64476 -236.01725 -295.91167 -3560.5746 0 703700 -3560.5749 -3560.5749 41.74873 -8.250604 85.806789 47.690006 -3560.5749 0 703800 -3560.5749 -3560.5749 -10.703475 -18.738729 -8.1151917 -5.2565034 -3560.5749 0 703900 -3560.5749 -3560.5749 4.7556674 2.9463444 10.969484 0.35117418 -3560.5749 0 704000 -3560.5749 -3560.5749 1.168848 1.869105 -0.077441461 1.7148806 -3560.5749 0 704100 -3560.5749 -3560.5749 -0.038893252 -0.15399253 -0.014902436 0.05221521 -3560.5749 0 704200 -3560.5749 -3560.5749 0.018260997 -0.032071122 0.034403401 0.052450711 -3560.5749 0 704300 -3560.5749 -3560.5749 -0.00016290855 -7.1043802e-05 -0.00024734692 -0.00017033492 -3560.5749 0 704400 -3560.5749 -3560.5749 4.6216596e-08 7.7195647e-08 -1.3910603e-08 7.5364744e-08 -3560.5749 0 704450 -3560.5749 -3560.5749 9.1927817e-08 4.2934381e-08 1.6526175e-07 6.7587323e-08 -3560.5749 0 Loop time of 1.8228 on 1 procs for 933 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 = -3560.55842324 -3560.5749024 -3560.5749024 Force two-norm initial, final = 9.5914 2.53495e-10 Force max component initial, final = 9.00826 1.75028e-10 Final line search alpha, max atom move = 1 1.75028e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3176 | 1.3176 | 1.3176 | 0.0 | 72.29 Neigh | 0.27076 | 0.27076 | 0.27076 | 0.0 | 14.85 Comm | 0.068491 | 0.068491 | 0.068491 | 0.0 | 3.76 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.06 Other | | 0.1646 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 704450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704450 -3561.4243 -3561.4243 -4154.6535 1750.2496 -1827.2439 -12386.966 -3561.4243 0 704500 -3561.4591 -3561.4591 76.305097 -97.522615 232.95811 93.479792 -3561.4591 0 704600 -3561.4602 -3561.4602 35.665264 -172.71372 133.16495 146.54456 -3561.4602 0 704700 -3561.4602 -3561.4602 1.3892864 1.8835193 2.0089422 0.27539772 -3561.4602 0 704800 -3561.4602 -3561.4602 -4.7241442 -4.7346884 -2.0167785 -7.4209655 -3561.4602 0 704900 -3561.4602 -3561.4602 2.5186257 4.3968348 -2.6905107 5.8495529 -3561.4602 0 705000 -3561.4602 -3561.4602 -0.21165856 0.31334522 -0.79052115 -0.15779976 -3561.4602 0 705100 -3561.4602 -3561.4602 -0.08481206 -0.071787776 -0.18097098 -0.0016774234 -3561.4602 0 705200 -3561.4602 -3561.4602 0.093134767 -0.13637879 -0.26226438 0.67804747 -3561.4602 0 705300 -3561.4602 -3561.4602 0.0030775124 0.00097689006 0.00033108264 0.0079245646 -3561.4602 0 705400 -3561.4602 -3561.4602 -1.7513939e-06 -7.0455439e-06 -2.3794923e-06 4.1708545e-06 -3561.4602 0 705500 -3561.4602 -3561.4602 -1.1752275e-07 4.0857508e-08 6.1881075e-08 -4.5530682e-07 -3561.4602 0 705561 -3561.4602 -3561.4602 1.9462203e-07 3.7793273e-07 -1.1501723e-07 3.209506e-07 -3561.4602 0 Loop time of 2.08985 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.42431883 -3561.4602284 -3561.4602284 Force two-norm initial, final = 13.9175 5.41473e-10 Force max component initial, final = 13.1188 4.00168e-10 Final line search alpha, max atom move = 1 4.00168e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5424 | 1.5424 | 1.5424 | 0.0 | 73.81 Neigh | 0.26447 | 0.26447 | 0.26447 | 0.0 | 12.66 Comm | 0.080766 | 0.080766 | 0.080766 | 0.0 | 3.86 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.06 Other | | 0.2005 | | | 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: 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 = 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 : 705561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705561 -3562.5633 -3562.5633 -5289.8638 2409.5026 -2344.9117 -15934.182 -3562.5633 0 705600 -3562.6202 -3562.6202 -942.10158 -597.82356 -934.42726 -1294.0539 -3562.6202 0 705700 -3562.6239 -3562.6239 -25.977039 -66.037571 -37.383703 25.490157 -3562.6239 0 705800 -3562.624 -3562.624 -2.9951349 -2.6239418 -5.0465722 -1.3148908 -3562.624 0 705900 -3562.624 -3562.624 -0.95945475 -1.1320888 -2.2739932 0.52771768 -3562.624 0 706000 -3562.624 -3562.624 -5.9407516 -5.2418769 -9.4528481 -3.1275299 -3562.624 0 706100 -3562.624 -3562.624 -0.013928866 0.016977052 0.36600247 -0.42476612 -3562.624 0 706200 -3562.624 -3562.624 -0.00010528978 0.0001737519 -0.00057771076 8.808952e-05 -3562.624 0 706300 -3562.624 -3562.624 1.4086848e-06 1.5958837e-06 2.2633188e-06 3.6685177e-07 -3562.624 0 706342 -3562.624 -3562.624 2.3535944e-07 -3.015186e-08 5.2902799e-07 2.072022e-07 -3562.624 0 Loop time of 1.72502 on 1 procs for 781 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 = -3562.56334769 -3562.62399758 -3562.62399758 Force two-norm initial, final = 17.9285 6.29972e-10 Force max component initial, final = 16.8722 5.60043e-10 Final line search alpha, max atom move = 1 5.60043e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1846 | 1.1846 | 1.1846 | 0.0 | 68.67 Neigh | 0.32166 | 0.32166 | 0.32166 | 0.0 | 18.65 Comm | 0.067189 | 0.067189 | 0.067189 | 0.0 | 3.89 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1504 | | | 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: 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 = 268 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 : 706342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706342 -3563.9499 -3563.9499 -6465.4256 2793.6098 -3117.7294 -19072.157 -3563.9499 0 706400 -3564.0349 -3564.0349 -270.62784 -380.02097 -120.89264 -310.9699 -3564.0349 0 706500 -3564.0379 -3564.0379 29.612682 39.633196 32.91095 16.293899 -3564.0379 0 706600 -3564.0379 -3564.0379 5.9636324 -7.0854001 20.246673 4.7296247 -3564.0379 0 706700 -3564.038 -3564.038 9.1225122 26.306653 -5.5246233 6.5855063 -3564.038 0 706800 -3564.038 -3564.038 -0.02572693 0.89112226 -2.2655452 1.2972421 -3564.038 0 706900 -3564.038 -3564.038 0.95378884 0.99562448 0.65546839 1.2102736 -3564.038 0 707000 -3564.038 -3564.038 0.95905081 1.4788971 0.55791836 0.84033694 -3564.038 0 707100 -3564.038 -3564.038 -0.38212783 -0.39448062 -0.31359209 -0.43831076 -3564.038 0 707200 -3564.038 -3564.038 -0.26258931 -0.20806214 -0.16742315 -0.41228264 -3564.038 0 707300 -3564.038 -3564.038 -0.13324512 0.0010533056 -0.16876087 -0.2320278 -3564.038 0 707400 -3564.038 -3564.038 -0.012892581 -0.15239573 0.18948904 -0.075771049 -3564.038 0 707500 -3564.038 -3564.038 -7.2967637e-05 -8.9329295e-05 -0.00034529781 0.0002157242 -3564.038 0 707600 -3564.038 -3564.038 2.3100181e-07 4.4740967e-07 -1.5520682e-06 1.797664e-06 -3564.038 0 707700 -3564.038 -3564.038 1.3155758e-07 -6.1735142e-07 5.8339954e-07 4.2862462e-07 -3564.038 0 707800 -3564.038 -3564.038 1.4399924e-07 -4.7686737e-08 5.2670155e-08 4.270143e-07 -3564.038 0 707802 -3564.038 -3564.038 -1.3210576e-07 3.2263467e-08 -7.2104301e-08 -3.5647645e-07 -3564.038 0 Loop time of 2.87918 on 1 procs for 1460 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 = -3563.9498517 -3564.03795744 -3564.03795744 Force two-norm initial, final = 21.4913 3.92621e-10 Force max component initial, final = 20.1897 3.77376e-10 Final line search alpha, max atom move = 1 3.77376e-10 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1714 | 2.1714 | 2.1714 | 0.0 | 75.42 Neigh | 0.33646 | 0.33646 | 0.33646 | 0.0 | 11.69 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 3.55 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.06 Other | | 0.267 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 246 Dangerous builds = 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 : 707802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707802 -3565.5312 -3565.5312 -7209.395 3309.7856 -3670.6955 -21267.275 -3565.5312 0 707900 -3565.6422 -3565.6422 -717.46853 -1808.2187 -132.0035 -212.18337 -3565.6422 0 708000 -3565.6433 -3565.6433 -5.2914639 -11.035505 6.0972436 -10.93613 -3565.6433 0 708100 -3565.6433 -3565.6433 12.151794 -3.5902019 16.677446 23.368137 -3565.6433 0 708200 -3565.6433 -3565.6433 0.14025461 7.7008323 -2.2756586 -5.0044099 -3565.6433 0 708300 -3565.6433 -3565.6433 0.70010256 0.94330821 0.49398019 0.66301928 -3565.6433 0 708400 -3565.6433 -3565.6433 -0.57157483 -0.055967873 0.094534596 -1.7532912 -3565.6433 0 708500 -3565.6433 -3565.6433 -0.83453061 -0.79374278 -1.0984487 -0.61140035 -3565.6433 0 708586 -3565.6433 -3565.6433 0.039943874 0.027752985 0.13974254 -0.047663908 -3565.6433 0 Loop time of 1.83792 on 1 procs for 784 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 = -3565.53122004 -3565.64332628 -3565.64332628 Force two-norm initial, final = 24.0297 0.000229633 Force max component initial, final = 22.5065 0.000147843 Final line search alpha, max atom move = 1 0.000147843 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2795 | 1.2795 | 1.2795 | 0.0 | 69.61 Neigh | 0.34208 | 0.34208 | 0.34208 | 0.0 | 18.61 Comm | 0.079942 | 0.079942 | 0.079942 | 0.0 | 4.35 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.05 Other | | 0.1354 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 279 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 : 708586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708586 -3567.2104 -3567.2104 -7444.8066 3705.2769 -4139.3861 -21900.311 -3567.2104 0 708600 -3567.3087 -3567.3087 -5214.4553 -8154.0746 -4143.3493 -3345.9421 -3567.3087 0 708700 -3567.3308 -3567.3308 52.695577 52.568493 122.59914 -17.080902 -3567.3308 0 708800 -3567.3311 -3567.3311 33.551464 68.953622 87.369936 -55.669165 -3567.3311 0 708900 -3567.3311 -3567.3311 3.3148749 -1.1322737 0.27617188 10.800726 -3567.3311 0 709000 -3567.3312 -3567.3312 -8.4126983 2.2344979 -33.004916 5.5323232 -3567.3312 0 709100 -3567.3312 -3567.3312 0.0011988478 -0.097318875 -0.029718427 0.13063385 -3567.3312 0 709200 -3567.3312 -3567.3312 -0.00023002573 -0.0027083213 0.0013506633 0.00066758085 -3567.3312 0 709300 -3567.3312 -3567.3312 0.0014051955 0.0010537808 0.00089352685 0.002268279 -3567.3312 0 709400 -3567.3312 -3567.3312 -3.406119e-06 5.2056195e-07 -4.6463942e-06 -6.0925247e-06 -3567.3312 0 709419 -3567.3312 -3567.3312 2.0164331e-06 2.1921776e-06 1.6045504e-06 2.2525713e-06 -3567.3312 0 Loop time of 2.37323 on 1 procs for 833 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 = -3567.2103561 -3567.33115998 -3567.33115998 Force two-norm initial, final = 24.8718 3.76505e-09 Force max component initial, final = 23.1685 2.38315e-09 Final line search alpha, max atom move = 1 2.38315e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 63.39 Neigh | 0.54756 | 0.54756 | 0.54756 | 0.0 | 23.07 Comm | 0.081179 | 0.081179 | 0.081179 | 0.0 | 3.42 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.04 Other | | 0.239 | | | 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: 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 = 300 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 : 709419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709419 -3568.8045 -3568.8045 -6915.7402 4003.3689 -4427.4397 -20323.15 -3568.8045 0 709500 -3568.9075 -3568.9075 -701.20852 1041.3859 -2784.2301 -360.78138 -3568.9075 0 709600 -3568.9105 -3568.9105 170.96421 -288.24267 395.42164 405.71365 -3568.9105 0 709700 -3568.9105 -3568.9105 0.015851506 3.2187348 2.1874893 -5.3586696 -3568.9105 0 709800 -3568.9105 -3568.9105 1.1004511 5.1370229 -2.3589746 0.52330481 -3568.9105 0 709900 -3568.9105 -3568.9105 -0.20628642 -0.17451381 -0.13593256 -0.30841291 -3568.9105 0 710000 -3568.9105 -3568.9105 0.020285765 0.0074514872 0.029367494 0.024038313 -3568.9105 0 710100 -3568.9105 -3568.9105 0.0012973585 0.00039068081 0.00064743803 0.0028539566 -3568.9105 0 710137 -3568.9105 -3568.9105 0.00029911279 0.00030182172 0.00030731204 0.0002882046 -3568.9105 0 Loop time of 1.75099 on 1 procs for 718 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 = -3568.80452236 -3568.91053042 -3568.91053042 Force two-norm initial, final = 23.3096 5.84722e-07 Force max component initial, final = 21.4926 3.24927e-07 Final line search alpha, max atom move = 1 3.24927e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 65.41 Neigh | 0.40183 | 0.40183 | 0.40183 | 0.0 | 22.95 Comm | 0.072898 | 0.072898 | 0.072898 | 0.0 | 4.16 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.1299 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 710137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710137 -3570.0486 -3570.0486 -5291.4228 4102.8698 -4426.27 -15550.868 -3570.0486 0 710200 -3570.1094 -3570.1094 -34.147736 23.390106 -186.50185 60.668535 -3570.1094 0 710300 -3570.1103 -3570.1103 89.924345 -40.887391 203.41013 107.2503 -3570.1103 0 710400 -3570.1105 -3570.1105 2.29667 1.3197838 1.2754863 4.29474 -3570.1105 0 710500 -3570.1105 -3570.1105 -1.4390703 3.6966273 -2.6102043 -5.4036338 -3570.1105 0 710600 -3570.1105 -3570.1105 0.61623433 0.41230146 0.4954382 0.94096334 -3570.1105 0 710700 -3570.1105 -3570.1105 3.4558463e-05 0.00072495105 -0.00048751619 -0.00013375947 -3570.1105 0 710800 -3570.1105 -3570.1105 -4.2866537e-06 8.3515911e-06 -1.2427233e-05 -8.7843187e-06 -3570.1105 0 710900 -3570.1105 -3570.1105 -7.3631338e-09 5.5924458e-08 2.7093811e-07 -3.4895197e-07 -3570.1105 0 710943 -3570.1105 -3570.1105 -2.2947498e-07 -8.7656371e-08 -4.9863468e-07 -1.021339e-07 -3570.1105 0 Loop time of 1.70864 on 1 procs for 806 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 = -3570.04855059 -3570.110503 -3570.110503 Force two-norm initial, final = 18.3246 5.7708e-10 Force max component initial, final = 16.4406 5.27104e-10 Final line search alpha, max atom move = 1 5.27104e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 65.80 Neigh | 0.37096 | 0.37096 | 0.37096 | 0.0 | 21.71 Comm | 0.062302 | 0.062302 | 0.062302 | 0.0 | 3.65 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.1499 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 710943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710943 -3570.6067 -3570.6067 -2234.0635 4091.5809 -3940.106 -6853.6654 -3570.6067 0 711000 -3570.6186 -3570.6186 -228.59657 -33.980167 -223.0457 -428.76384 -3570.6186 0 711100 -3570.619 -3570.619 -12.485537 -14.750158 -9.8956113 -12.810842 -3570.619 0 711200 -3570.619 -3570.619 0.7878993 -4.8602953 -1.8922117 9.1162049 -3570.619 0 711300 -3570.619 -3570.619 -6.3693549 -9.6740849 -3.7398129 -5.6941669 -3570.619 0 711400 -3570.619 -3570.619 0.29340966 1.1099189 0.015769634 -0.24545954 -3570.619 0 711500 -3570.619 -3570.619 0.00074049594 -0.00047195722 0.00033669099 0.0023567541 -3570.619 0 711600 -3570.619 -3570.619 -4.4304255e-05 -0.00012398567 -0.00096358924 0.00095466214 -3570.619 0 711700 -3570.619 -3570.619 -1.8035085e-05 -1.9768396e-05 -1.7692019e-05 -1.664484e-05 -3570.619 0 711775 -3570.619 -3570.619 -4.2862214e-07 -5.3459758e-07 -1.6543977e-07 -5.8582906e-07 -3570.619 0 Loop time of 1.92613 on 1 procs for 832 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 = -3570.60671049 -3570.61899697 -3570.61899697 Force two-norm initial, final = 9.66529 9.44639e-10 Force max component initial, final = 7.24413 6.19226e-10 Final line search alpha, max atom move = 1 6.19226e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 71.76 Neigh | 0.29094 | 0.29094 | 0.29094 | 0.0 | 15.11 Comm | 0.082022 | 0.082022 | 0.082022 | 0.0 | 4.26 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1699 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 208 Dangerous builds = 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 : 711775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711775 -3570.2106 -3570.2106 1907.8807 3638.1289 -3091.4125 5176.9259 -3570.2106 0 711800 -3570.2167 -3570.2167 -40.780565 -171.67104 -133.67133 183.00067 -3570.2167 0 711900 -3570.2172 -3570.2172 22.444916 146.12249 438.66639 -517.45413 -3570.2172 0 712000 -3570.2172 -3570.2172 -6.2249923 -10.942901 -13.510651 5.7785757 -3570.2172 0 712100 -3570.2172 -3570.2172 -1.3767961 -1.4685838 -1.8151738 -0.8466308 -3570.2172 0 712200 -3570.2172 -3570.2172 -0.21128803 -1.8268442 2.1253602 -0.93238007 -3570.2172 0 712300 -3570.2172 -3570.2172 0.0056405846 -0.014332629 0.1948145 -0.16356012 -3570.2172 0 712400 -3570.2172 -3570.2172 -0.017264921 -0.19305918 0.12740779 0.013856634 -3570.2172 0 712500 -3570.2172 -3570.2172 0.063251352 0.14813835 -0.27469851 0.31631422 -3570.2172 0 712600 -3570.2172 -3570.2172 -0.0027959206 -0.0029733121 -0.0021283384 -0.0032861112 -3570.2172 0 712700 -3570.2172 -3570.2172 0.00024206064 0.00024027515 -0.00032455832 0.00081046508 -3570.2172 0 712800 -3570.2172 -3570.2172 -6.095153e-06 1.0806578e-05 -1.8941675e-05 -1.0150362e-05 -3570.2172 0 712900 -3570.2172 -3570.2172 3.7228287e-07 1.8808291e-07 4.9643967e-07 4.3232604e-07 -3570.2172 0 712984 -3570.2172 -3570.2172 -1.8746421e-07 -1.986719e-07 -2.7713699e-07 -8.6583737e-08 -3570.2172 0 Loop time of 2.80007 on 1 procs for 1209 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 = -3570.21064351 -3570.21724919 -3570.21724919 Force two-norm initial, final = 7.62965 4.29902e-10 Force max component initial, final = 5.47136 2.92946e-10 Final line search alpha, max atom move = 1 2.92946e-10 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0086 | 2.0086 | 2.0086 | 0.0 | 71.73 Neigh | 0.4207 | 0.4207 | 0.4207 | 0.0 | 15.02 Comm | 0.13012 | 0.13012 | 0.13012 | 0.0 | 4.65 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.05 Other | | 0.239 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 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 : 712984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712984 -3568.8387 -3568.8387 6503.4438 2897.3749 -1775.7221 18388.679 -3568.8387 0 713000 -3568.9039 -3568.9039 -1923.6931 3089.6726 -6973.5835 -1887.1682 -3568.9039 0 713100 -3568.9137 -3568.9137 -32.498336 183.91066 -155.06719 -126.33848 -3568.9137 0 713200 -3568.9138 -3568.9138 -6.0675888 -21.286792 -40.722389 43.806414 -3568.9138 0 713300 -3568.9138 -3568.9138 2.6399135 7.4563736 0.74359501 -0.28022815 -3568.9138 0 713400 -3568.9138 -3568.9138 -23.111022 4.2140189 -44.414128 -29.132956 -3568.9138 0 713500 -3568.9138 -3568.9138 0.099439431 -1.7235115 -0.081175227 2.103005 -3568.9138 0 713600 -3568.9138 -3568.9138 0.43926698 0.077086538 0.87922795 0.36148643 -3568.9138 0 713700 -3568.9138 -3568.9138 0.10952277 -0.4476312 0.1637081 0.61249141 -3568.9138 0 713800 -3568.9138 -3568.9138 0.022979194 0.044158036 -0.00084812273 0.02562767 -3568.9138 0 713900 -3568.9138 -3568.9138 0.018089952 0.038083485 -0.0064699612 0.022656331 -3568.9138 0 714000 -3568.9138 -3568.9138 0.006630916 -3.7099917e-05 0.0081182445 0.011811603 -3568.9138 0 714100 -3568.9138 -3568.9138 -2.0678503e-05 -9.3218118e-05 4.4685825e-05 -1.3503217e-05 -3568.9138 0 714187 -3568.9138 -3568.9138 5.7904962e-08 1.6366536e-07 -5.4326349e-09 1.5482163e-08 -3568.9138 0 Loop time of 2.19672 on 1 procs for 1203 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 = -3568.8387045 -3568.91377771 -3568.91377771 Force two-norm initial, final = 20.6262 6.9875e-10 Force max component initial, final = 19.436 1.73033e-10 Final line search alpha, max atom move = 1 1.73033e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 75.87 Neigh | 0.25445 | 0.25445 | 0.25445 | 0.0 | 11.58 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 3.56 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.06 Other | | 0.196 | | | 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: 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 = 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 : 714187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714187 -3566.7608 -3566.7608 10064.374 1672.025 -599.66851 29120.764 -3566.7608 0 714200 -3566.906 -3566.906 2027.557 1900.0823 1125.8117 3056.7771 -3566.906 0 714300 -3566.9395 -3566.9395 263.09521 804.93748 -165.28057 149.62871 -3566.9395 0 714400 -3566.9408 -3566.9408 -215.77171 -135.02565 -321.6012 -190.68829 -3566.9408 0 714500 -3566.9408 -3566.9408 3.3807204 4.7077886 3.1081752 2.3261973 -3566.9408 0 714600 -3566.9408 -3566.9408 3.1382849 9.3752483 1.3410828 -1.3014765 -3566.9408 0 714700 -3566.9408 -3566.9408 0.047816201 0.35231927 -0.083942057 -0.12492861 -3566.9408 0 714800 -3566.9408 -3566.9408 0.81659371 0.63438688 1.1971235 0.61827072 -3566.9408 0 714900 -3566.9408 -3566.9408 -0.0079486309 -0.0089279204 -0.0090339615 -0.0058840107 -3566.9408 0 715000 -3566.9408 -3566.9408 -8.1921495e-06 1.7416927e-05 -8.6514774e-05 4.4521398e-05 -3566.9408 0 715100 -3566.9408 -3566.9408 -3.032934e-07 -1.0890443e-06 -1.3123654e-06 1.4915295e-06 -3566.9408 0 715102 -3566.9408 -3566.9408 -7.9215848e-08 -5.293912e-08 -1.067393e-07 -7.7969121e-08 -3566.9408 0 Loop time of 1.72445 on 1 procs for 915 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 = -3566.76075001 -3566.9408281 -3566.9408281 Force two-norm initial, final = 32.2217 3.09504e-10 Force max component initial, final = 30.787 1.1289e-10 Final line search alpha, max atom move = 1 1.1289e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 71.68 Neigh | 0.26735 | 0.26735 | 0.26735 | 0.0 | 15.50 Comm | 0.064677 | 0.064677 | 0.064677 | 0.0 | 3.75 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.06 Other | | 0.1551 | | | 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: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 254 Dangerous builds = 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 : 715102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715102 -3564.3652 -3564.3652 12038.598 183.10134 373.70136 35558.99 -3564.3652 0 715200 -3564.62 -3564.62 -544.84049 -97.70589 -703.48867 -833.32692 -3564.62 0 715300 -3564.6228 -3564.6228 -74.404042 93.313382 -2.9282903 -313.59722 -3564.6228 0 715400 -3564.6229 -3564.6229 -58.779763 -96.580383 -28.123512 -51.635395 -3564.6229 0 715500 -3564.6229 -3564.6229 -33.720635 -20.962278 -43.951942 -36.247684 -3564.6229 0 715600 -3564.6229 -3564.6229 -1.0027212 2.063342 -2.4535817 -2.6179237 -3564.6229 0 715700 -3564.6229 -3564.6229 -0.35478119 -0.65561241 0.10674624 -0.51547741 -3564.6229 0 715727 -3564.6229 -3564.6229 0.43038886 0.94012936 0.18944933 0.16158789 -3564.6229 0 Loop time of 1.61244 on 1 procs for 625 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 = -3564.3652423 -3564.62289993 -3564.62289993 Force two-norm initial, final = 39.2676 0.00105732 Force max component initial, final = 37.6083 0.00099491 Final line search alpha, max atom move = 1 0.00099491 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 66.44 Neigh | 0.31241 | 0.31241 | 0.31241 | 0.0 | 19.37 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 7.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.04 Other | | 0.112 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 715727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715727 -3561.9553 -3561.9553 12763.854 -626.04614 879.00528 38038.602 -3561.9553 0 715800 -3562.2338 -3562.2338 -1050.0604 560.99906 -1951.0901 -1760.0901 -3562.2338 0 715900 -3562.2392 -3562.2392 40.34194 62.757954 26.492924 31.774944 -3562.2392 0 716000 -3562.2393 -3562.2393 30.598692 -15.276074 61.646489 45.425662 -3562.2393 0 716100 -3562.2393 -3562.2393 -18.190181 -31.409615 -11.288385 -11.872543 -3562.2393 0 716200 -3562.2393 -3562.2393 0.093394722 0.21332058 -0.22991428 0.29677786 -3562.2393 0 716300 -3562.2393 -3562.2393 -0.73853007 3.6141772 -3.4136798 -2.4160876 -3562.2393 0 716400 -3562.2393 -3562.2393 0.16948645 1.0706083 -0.45549284 -0.10665611 -3562.2393 0 716465 -3562.2393 -3562.2393 0.00026331885 0.00026557142 0.00024198587 0.00028239926 -3562.2393 0 Loop time of 1.49012 on 1 procs for 738 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 = -3561.95533017 -3562.23930227 -3562.23930227 Force two-norm initial, final = 41.9724 8.46949e-07 Force max component initial, final = 40.25 2.98798e-07 Final line search alpha, max atom move = 1 2.98798e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 67.13 Neigh | 0.29854 | 0.29854 | 0.29854 | 0.0 | 20.03 Comm | 0.06094 | 0.06094 | 0.06094 | 0.0 | 4.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.1293 | | | 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: 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 = 259 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 : 716465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716465 -3559.7073 -3559.7073 12174.368 -1506.9262 1095.0884 36934.941 -3559.7073 0 716500 -3559.9594 -3559.9594 -4146.7885 -6337.6507 -1983.9371 -4118.7778 -3559.9594 0 716600 -3559.9708 -3559.9708 -132.90747 -244.9586 -78.857367 -74.90645 -3559.9708 0 716700 -3559.9717 -3559.9717 -11.531405 -13.919203 -24.666711 3.9916985 -3559.9717 0 716800 -3559.9718 -3559.9718 -10.004736 -12.711157 -32.299138 14.996087 -3559.9718 0 716900 -3559.9718 -3559.9718 8.5268668 -1.7579769 18.095697 9.2428803 -3559.9718 0 717000 -3559.9718 -3559.9718 0.47187762 -0.8418529 2.1782553 0.079230466 -3559.9718 0 717100 -3559.9718 -3559.9718 -0.0019138403 -0.005984085 0.0096723448 -0.0094297807 -3559.9718 0 717200 -3559.9718 -3559.9718 -0.00033317953 -0.00090105941 0.00032290839 -0.00042138758 -3559.9718 0 717246 -3559.9718 -3559.9718 7.4735672e-08 5.5308207e-07 -8.0866359e-07 4.7978854e-07 -3559.9718 0 Loop time of 1.6842 on 1 procs for 781 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 = -3559.70726457 -3559.97176854 -3559.97176854 Force two-norm initial, final = 40.77 1.27315e-09 Force max component initial, final = 39.1023 8.56504e-10 Final line search alpha, max atom move = 1 8.56504e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 65.93 Neigh | 0.35865 | 0.35865 | 0.35865 | 0.0 | 21.30 Comm | 0.069025 | 0.069025 | 0.069025 | 0.0 | 4.10 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.145 | | | 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: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 313 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 : 717246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717246 -3559.2203 -3559.2203 3673.917 862.27685 -1075.1417 11234.616 -3559.2203 0 717300 -3559.2459 -3559.2459 111.63885 -158.76928 -414.14088 907.82671 -3559.2459 0 717400 -3559.2468 -3559.2468 -4.9889195 -3.1370588 -1.1035675 -10.726132 -3559.2468 0 717500 -3559.2468 -3559.2468 4.4873028 9.5025143 7.9522206 -3.9928264 -3559.2468 0 717600 -3559.2468 -3559.2468 -10.847311 -2.7562612 -2.83476 -26.950912 -3559.2468 0 717700 -3559.2468 -3559.2468 0.48026461 0.5219067 0.53297403 0.3859131 -3559.2468 0 717800 -3559.2468 -3559.2468 0.067258689 -0.5630792 0.35471622 0.41013905 -3559.2468 0 717818 -3559.2468 -3559.2468 -0.021783268 0.0050675675 0.023480757 -0.093898129 -3559.2468 0 Loop time of 1.18484 on 1 procs for 572 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 = -3559.22033071 -3559.24682478 -3559.24682478 Force two-norm initial, final = 12.4661 0.000125435 Force max component initial, final = 11.9 9.9458e-05 Final line search alpha, max atom move = 1 9.9458e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77057 | 0.77057 | 0.77057 | 0.0 | 65.04 Neigh | 0.25194 | 0.25194 | 0.25194 | 0.0 | 21.26 Comm | 0.062859 | 0.062859 | 0.062859 | 0.0 | 5.31 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.09869 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 221 Dangerous builds = 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 : 717818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717818 -3556.9659 -3556.9659 11453.535 -1595.2153 886.58921 35069.23 -3556.9659 0 717900 -3557.1908 -3557.1908 337.0933 772.97439 238.46583 -0.16030893 -3557.1908 0 718000 -3557.1952 -3557.1952 37.864844 3.6107568 55.680774 54.303002 -3557.1952 0 718100 -3557.1952 -3557.1952 -30.299184 -25.191652 -30.261381 -35.444521 -3557.1952 0 718200 -3557.1953 -3557.1953 -4.6595974 -7.7087843 -0.36203751 -5.9079706 -3557.1953 0 718300 -3557.1953 -3557.1953 -0.012986 0.26646204 -0.71578543 0.41036538 -3557.1953 0 718400 -3557.1953 -3557.1953 0.0033146252 0.073849547 -0.19903402 0.13512835 -3557.1953 0 718500 -3557.1953 -3557.1953 -0.031704749 -0.078069935 -0.07466631 0.057621997 -3557.1953 0 718600 -3557.1953 -3557.1953 0.00049502689 6.5302642e-05 0.00122771 0.00019206807 -3557.1953 0 718700 -3557.1953 -3557.1953 2.1301405e-06 -8.0622367e-06 1.6403628e-05 -1.9509701e-06 -3557.1953 0 718800 -3557.1953 -3557.1953 -3.9964538e-08 -2.3550515e-07 1.0030294e-07 1.5308601e-08 -3557.1953 0 718818 -3557.1953 -3557.1953 3.8834856e-09 1.2242544e-07 -6.4038582e-08 -4.6736407e-08 -3557.1953 0 Loop time of 1.94163 on 1 procs for 1000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.96592626 -3557.19526423 -3557.19526423 Force two-norm initial, final = 38.6348 1.63533e-10 Force max component initial, final = 37.1524 1.29773e-10 Final line search alpha, max atom move = 1 1.29773e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3873 | 1.3873 | 1.3873 | 0.0 | 71.45 Neigh | 0.29297 | 0.29297 | 0.29297 | 0.0 | 15.09 Comm | 0.077136 | 0.077136 | 0.077136 | 0.0 | 3.97 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.06 Other | | 0.1828 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 243 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718818 -3555.2572 -3555.2572 9633.7024 -1941.4757 857.60154 29984.981 -3555.2572 0 718900 -3555.4281 -3555.4281 943.44365 1809.816 635.40824 385.10671 -3555.4281 0 719000 -3555.4302 -3555.4302 38.223476 74.818507 5.8657579 33.986162 -3555.4302 0 719100 -3555.4302 -3555.4302 -7.2243518 -14.244607 1.6129307 -9.0413793 -3555.4302 0 719200 -3555.4302 -3555.4302 -3.8555118 10.647959 -18.788819 -3.4256763 -3555.4302 0 719300 -3555.4302 -3555.4302 2.1624752 6.5447062 -6.8235941 6.7663134 -3555.4302 0 719400 -3555.4302 -3555.4302 0.30632796 0.32691121 0.39323855 0.1988341 -3555.4302 0 719500 -3555.4302 -3555.4302 -0.42247149 -0.12359565 0.08832952 -1.2321483 -3555.4302 0 719600 -3555.4302 -3555.4302 0.11235303 0.083732679 0.13761727 0.11570913 -3555.4302 0 719700 -3555.4302 -3555.4302 -0.00029157612 0.0018782081 -0.0030155643 0.00026262776 -3555.4302 0 719800 -3555.4302 -3555.4302 -7.2145336e-05 -0.00013200114 0.00018149869 -0.00026593356 -3555.4302 0 719900 -3555.4302 -3555.4302 1.4165099e-08 2.5905702e-07 -3.6969772e-07 1.53136e-07 -3555.4302 0 719943 -3555.4302 -3555.4302 -6.4474817e-07 -8.7812431e-07 -2.6429915e-07 -7.9182106e-07 -3555.4302 0 Loop time of 2.71938 on 1 procs for 1125 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 = -3555.25722727 -3555.43022596 -3555.43022596 Force two-norm initial, final = 33.0978 1.28648e-09 Force max component initial, final = 31.7821 9.3122e-10 Final line search alpha, max atom move = 1 9.3122e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8757 | 1.8757 | 1.8757 | 0.0 | 68.98 Neigh | 0.46623 | 0.46623 | 0.46623 | 0.0 | 17.14 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 5.25 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.05 Other | | 0.2331 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 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 : 719943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719943 -3553.8337 -3553.8337 7953.5675 -1975.2901 640.62134 25195.371 -3553.8337 0 720000 -3553.9531 -3553.9531 -328.00153 -426.51303 -238.60784 -318.88374 -3553.9531 0 720100 -3553.9569 -3553.9569 -210.76032 -511.33008 93.690444 -214.64134 -3553.9569 0 720200 -3553.9569 -3553.9569 34.984131 100.5787 24.854006 -20.480316 -3553.9569 0 720300 -3553.9569 -3553.9569 -3.2840281 -2.511376 -5.0678458 -2.2728623 -3553.9569 0 720400 -3553.9569 -3553.9569 1.4621383 -0.7829782 -1.1065994 6.2759925 -3553.9569 0 720500 -3553.9569 -3553.9569 0.055331763 0.014287971 0.12436444 0.027342881 -3553.9569 0 720600 -3553.9569 -3553.9569 0.0040959506 -0.010107408 0.0097757252 0.012619535 -3553.9569 0 720700 -3553.9569 -3553.9569 -0.00042069266 0.00083726871 -0.00014671323 -0.0019526335 -3553.9569 0 720800 -3553.9569 -3553.9569 4.1252987e-08 -5.7369569e-08 9.7183767e-08 8.3944764e-08 -3553.9569 0 720900 -3553.9569 -3553.9569 -7.0442961e-08 -1.3593371e-07 -6.9840888e-08 -5.5542904e-09 -3553.9569 0 720908 -3553.9569 -3553.9569 -1.3300398e-07 1.2680182e-07 -2.5116489e-08 -5.0069726e-07 -3553.9569 0 Loop time of 2.07283 on 1 procs for 965 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 = -3553.83370227 -3553.95694754 -3553.95694754 Force two-norm initial, final = 27.8256 5.56719e-10 Force max component initial, final = 26.7172 5.30937e-10 Final line search alpha, max atom move = 1 5.30937e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 71.96 Neigh | 0.32498 | 0.32498 | 0.32498 | 0.0 | 15.68 Comm | 0.082103 | 0.082103 | 0.082103 | 0.0 | 3.96 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Other | | 0.1729 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 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 : 720908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720908 -3552.69 -3552.69 6342.0196 -1822.923 573.92119 20275.061 -3552.69 0 721000 -3552.7702 -3552.7702 127.44359 285.93513 39.933008 56.462642 -3552.7702 0 721100 -3552.7712 -3552.7712 -8.8134661 -35.434996 -21.906501 30.901099 -3552.7712 0 721200 -3552.7712 -3552.7712 -5.62194 -55.36519 14.93415 23.56522 -3552.7712 0 721300 -3552.7712 -3552.7712 -1.1242975 -0.85946058 -1.1010205 -1.4124114 -3552.7712 0 721400 -3552.7712 -3552.7712 0.085214051 1.1133896 -0.028756025 -0.8289914 -3552.7712 0 721500 -3552.7712 -3552.7712 0.0037145907 -0.045167413 0.054415653 0.0018955325 -3552.7712 0 721600 -3552.7712 -3552.7712 6.2405148e-05 -0.00014121334 0.00022698415 0.00010144463 -3552.7712 0 721661 -3552.7712 -3552.7712 4.2723278e-06 5.4337885e-06 2.3634651e-06 5.0197297e-06 -3552.7712 0 Loop time of 1.91238 on 1 procs for 753 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 = -3552.69004756 -3552.77122668 -3552.77122668 Force two-norm initial, final = 22.4134 1.00791e-08 Force max component initial, final = 21.5078 5.76615e-09 Final line search alpha, max atom move = 1 5.76615e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 65.93 Neigh | 0.40559 | 0.40559 | 0.40559 | 0.0 | 21.21 Comm | 0.089959 | 0.089959 | 0.089959 | 0.0 | 4.70 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.05 Other | | 0.1549 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 721661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721661 -3551.8154 -3551.8154 4891.1348 -1428.286 509.20452 15592.486 -3551.8154 0 721700 -3551.8609 -3551.8609 -83.250889 108.51754 -362.90277 4.632565 -3551.8609 0 721800 -3551.8637 -3551.8637 -7.8191047 -119.01394 117.20685 -21.650228 -3551.8637 0 721900 -3551.8638 -3551.8638 6.6844346 -1.7049248 11.548478 10.20975 -3551.8638 0 722000 -3551.8638 -3551.8638 3.4500116 1.6576787 6.4377032 2.254653 -3551.8638 0 722100 -3551.8638 -3551.8638 0.4962667 1.0396548 0.32515418 0.12399112 -3551.8638 0 722200 -3551.8638 -3551.8638 0.18675175 0.56852964 -0.089955011 0.081680634 -3551.8638 0 722300 -3551.8638 -3551.8638 0.0059421583 0.019486562 -0.035497336 0.033837249 -3551.8638 0 722400 -3551.8638 -3551.8638 -5.7783233e-05 -0.00098298354 -0.00081806583 0.0016276997 -3551.8638 0 722500 -3551.8638 -3551.8638 -3.67199e-06 8.9152688e-06 -1.1420236e-05 -8.5110032e-06 -3551.8638 0 722600 -3551.8638 -3551.8638 2.2050538e-07 3.3719073e-07 4.049044e-08 2.8383496e-07 -3551.8638 0 722645 -3551.8638 -3551.8638 5.1252063e-08 6.9563511e-08 2.2478102e-08 6.1714578e-08 -3551.8638 0 Loop time of 2.45532 on 1 procs for 984 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 = -3551.81538035 -3551.86376726 -3551.86376726 Force two-norm initial, final = 17.2335 1.12827e-10 Force max component initial, final = 16.5457 7.38357e-11 Final line search alpha, max atom move = 1 7.38357e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8163 | 1.8163 | 1.8163 | 0.0 | 73.98 Neigh | 0.25872 | 0.25872 | 0.25872 | 0.0 | 10.54 Comm | 0.097102 | 0.097102 | 0.097102 | 0.0 | 3.95 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.04 Other | | 0.2818 | | | 11.48 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: 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 = 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 : 722645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722645 -3551.201 -3551.201 3390.8507 -1107.3759 322.88678 10957.041 -3551.201 0 722700 -3551.2246 -3551.2246 -814.768 -2086.394 2.6045717 -360.51452 -3551.2246 0 722800 -3551.2252 -3551.2252 29.972856 -9.4980321 26.53847 72.878131 -3551.2252 0 722900 -3551.2252 -3551.2252 -3.0711515 -3.3203834 -3.8157253 -2.0773459 -3551.2252 0 723000 -3551.2252 -3551.2252 -3.4226153 -11.153149 14.049375 -13.164072 -3551.2252 0 723100 -3551.2252 -3551.2252 -4.8669416 -0.9272675 -11.831329 -1.8422285 -3551.2252 0 723200 -3551.2252 -3551.2252 -0.057202391 -0.96072929 -0.17458787 0.96370999 -3551.2252 0 723228 -3551.2252 -3551.2252 0.030686983 0.26461304 0.22377185 -0.39632395 -3551.2252 0 Loop time of 1.4625 on 1 procs for 583 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 = -3551.20100049 -3551.22519531 -3551.22519531 Force two-norm initial, final = 12.1158 0.00071971 Force max component initial, final = 11.6297 0.000420655 Final line search alpha, max atom move = 1 0.000420655 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87787 | 0.87787 | 0.87787 | 0.0 | 60.03 Neigh | 0.37521 | 0.37521 | 0.37521 | 0.0 | 25.66 Comm | 0.060678 | 0.060678 | 0.060678 | 0.0 | 4.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1479 | | | 10.11 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: 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 = 254 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723228 -3550.8379 -3550.8379 1979.6573 -664.83475 159.36049 6444.4462 -3550.8379 0 723300 -3550.8462 -3550.8462 -80.264363 -60.441851 -57.283964 -123.06727 -3550.8462 0 723400 -3550.8464 -3550.8464 16.595335 11.359862 20.982717 17.443426 -3550.8464 0 723500 -3550.8464 -3550.8464 1.5235686 -4.2702084 -10.635506 19.476421 -3550.8464 0 723600 -3550.8464 -3550.8464 0.42642744 0.45252291 0.42319638 0.40356304 -3550.8464 0 723700 -3550.8464 -3550.8464 -0.38078641 -0.12623046 -0.31875487 -0.69737392 -3550.8464 0 723800 -3550.8464 -3550.8464 -0.16138694 -0.054793911 -0.15807203 -0.27129488 -3550.8464 0 723900 -3550.8464 -3550.8464 -0.052891561 -0.1503768 -0.11416565 0.10586777 -3550.8464 0 724000 -3550.8464 -3550.8464 0.36457804 0.45437067 0.25274446 0.386619 -3550.8464 0 724100 -3550.8464 -3550.8464 -0.0015921597 -0.0029053582 -0.001942379 7.1258183e-05 -3550.8464 0 724200 -3550.8464 -3550.8464 0.0005400474 0.00077687447 0.0024847501 -0.0016414824 -3550.8464 0 724300 -3550.8464 -3550.8464 -4.4555676e-06 -6.2142099e-05 -4.1734098e-05 9.0509494e-05 -3550.8464 0 724369 -3550.8464 -3550.8464 -2.0145828e-06 -1.0644721e-08 -5.1713222e-06 -8.6178145e-07 -3550.8464 0 Loop time of 2.15919 on 1 procs for 1141 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 = -3550.83785475 -3550.84635929 -3550.84635929 Force two-norm initial, final = 7.12564 5.58553e-09 Force max component initial, final = 6.84126 5.49027e-09 Final line search alpha, max atom move = 1 5.49027e-09 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6417 | 1.6417 | 1.6417 | 0.0 | 76.03 Neigh | 0.22722 | 0.22722 | 0.22722 | 0.0 | 10.52 Comm | 0.078899 | 0.078899 | 0.078899 | 0.0 | 3.65 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.06 Other | | 0.2097 | | | 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 = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724369 -3550.7239 -3550.7239 723.73216 -40.296663 98.133472 2113.3597 -3550.7239 0 724400 -3550.7247 -3550.7247 124.76711 -42.201206 299.97021 116.53233 -3550.7247 0 724500 -3550.7248 -3550.7248 2.7012206 3.3971806 3.2051394 1.5013416 -3550.7248 0 724600 -3550.7248 -3550.7248 0.48741037 0.67308659 0.15633002 0.63281449 -3550.7248 0 724700 -3550.7248 -3550.7248 0.12552462 -0.30385428 -0.39266355 1.0730917 -3550.7248 0 724800 -3550.7248 -3550.7248 0.0035871152 -0.01853854 -0.0048020449 0.034101931 -3550.7248 0 724900 -3550.7248 -3550.7248 0.0029929171 0.0061337344 -0.0072516636 0.01009668 -3550.7248 0 725000 -3550.7248 -3550.7248 0.00019862672 0.0012864127 -0.00036585695 -0.00032467561 -3550.7248 0 725100 -3550.7248 -3550.7248 0.00030381727 0.00031529275 0.00032887979 0.00026727927 -3550.7248 0 725124 -3550.7248 -3550.7248 -2.9710927e-06 -1.7375974e-05 -5.6234771e-06 1.4086173e-05 -3550.7248 0 Loop time of 1.38211 on 1 procs for 755 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 = -3550.72386505 -3550.72478206 -3550.72478206 Force two-norm initial, final = 2.32535 2.45585e-08 Force max component initial, final = 2.24372 1.84485e-08 Final line search alpha, max atom move = 1 1.84485e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 74.91 Neigh | 0.15495 | 0.15495 | 0.15495 | 0.0 | 11.21 Comm | 0.049715 | 0.049715 | 0.049715 | 0.0 | 3.60 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.141 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 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 : 725124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725124 -3550.8566 -3550.8566 -598.60979 262.50708 55.633847 -2113.9703 -3550.8566 0 725200 -3550.8575 -3550.8575 -127.6599 -90.828185 -154.80645 -137.34507 -3550.8575 0 725300 -3550.8576 -3550.8576 -2.5694467 -2.0498832 -5.81439 0.15593306 -3550.8576 0 725400 -3550.8576 -3550.8576 1.5182109 2.4482585 2.0202572 0.086117184 -3550.8576 0 725500 -3550.8576 -3550.8576 0.61448965 0.94906469 0.58997638 0.30442788 -3550.8576 0 725600 -3550.8576 -3550.8576 -0.28467969 -0.20157656 0.015753648 -0.66821616 -3550.8576 0 725700 -3550.8576 -3550.8576 0.090550144 0.18604765 -0.015290994 0.10089378 -3550.8576 0 725800 -3550.8576 -3550.8576 -0.0084137399 -0.11461014 -0.031513674 0.1208826 -3550.8576 0 725900 -3550.8576 -3550.8576 -4.719082e-06 0.00052568152 -9.2133754e-05 -0.00044770501 -3550.8576 0 726000 -3550.8576 -3550.8576 4.9549533e-06 4.5925872e-06 4.4669909e-06 5.8052818e-06 -3550.8576 0 726100 -3550.8576 -3550.8576 -3.6249912e-08 -6.8025356e-08 9.9461841e-08 -1.4018622e-07 -3550.8576 0 726163 -3550.8576 -3550.8576 -3.9867121e-08 1.807432e-08 -9.3732534e-08 -4.3943148e-08 -3550.8576 0 Loop time of 1.84732 on 1 procs for 1039 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 = -3550.85657585 -3550.8575509 -3550.8575509 Force two-norm initial, final = 2.34616 1.82425e-10 Force max component initial, final = 2.24446 9.9515e-11 Final line search alpha, max atom move = 1 9.9515e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 80.99 Neigh | 0.099576 | 0.099576 | 0.099576 | 0.0 | 5.39 Comm | 0.061148 | 0.061148 | 0.061148 | 0.0 | 3.31 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.06 Other | | 0.1891 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 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 : 726163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726163 -3551.2366 -3551.2366 -1889.1762 708.05338 -93.863106 -6281.719 -3551.2366 0 726200 -3551.2446 -3551.2446 113.71727 195.24506 29.372787 116.53396 -3551.2446 0 726300 -3551.2452 -3551.2452 -17.562623 -7.903558 -25.733109 -19.051202 -3551.2452 0 726400 -3551.2452 -3551.2452 -2.2472661 -8.184639 -0.66151451 2.1043553 -3551.2452 0 726500 -3551.2452 -3551.2452 -1.0180356 -1.1519395 -0.80295814 -1.0992092 -3551.2452 0 726600 -3551.2452 -3551.2452 -0.32042799 -1.9063109 -1.7801521 2.725179 -3551.2452 0 726700 -3551.2452 -3551.2452 -0.14922795 -0.21870265 -0.19254882 -0.036432395 -3551.2452 0 726800 -3551.2452 -3551.2452 -0.026884149 -0.010174819 -0.014117907 -0.056359721 -3551.2452 0 726900 -3551.2452 -3551.2452 -0.0072099817 -0.0092505526 -0.0064844899 -0.0058949027 -3551.2452 0 726944 -3551.2452 -3551.2452 0.0038061478 -0.01047394 -0.0010024657 0.022894849 -3551.2452 0 Loop time of 1.40321 on 1 procs for 781 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 = -3551.23662838 -3551.24519945 -3551.24519945 Force two-norm initial, final = 6.95241 2.72589e-05 Force max component initial, final = 6.66924 2.43072e-05 Final line search alpha, max atom move = 1 2.43072e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 72.45 Neigh | 0.2113 | 0.2113 | 0.2113 | 0.0 | 15.06 Comm | 0.052575 | 0.052575 | 0.052575 | 0.0 | 3.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1217 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 188 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 : 726944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726944 -3551.8699 -3551.8699 -3161.9706 1092.2595 -246.32096 -10331.85 -3551.8699 0 727000 -3551.8928 -3551.8928 -218.96379 -292.33608 -21.010833 -343.54444 -3551.8928 0 727100 -3551.8935 -3551.8935 25.306624 -53.809078 24.933861 104.79509 -3551.8935 0 727200 -3551.8935 -3551.8935 -21.886363 -91.377081 67.123575 -41.405583 -3551.8935 0 727300 -3551.8935 -3551.8935 2.4472035 1.9302086 2.8260945 2.5853072 -3551.8935 0 727400 -3551.8935 -3551.8935 1.3771535 0.39435967 3.5839116 0.15318919 -3551.8935 0 727500 -3551.8935 -3551.8935 -0.016439218 0.31896868 -0.072191527 -0.2960948 -3551.8935 0 727537 -3551.8935 -3551.8935 -0.19907588 -0.035031766 0.42541555 -0.98761143 -3551.8935 0 Loop time of 1.39203 on 1 procs for 593 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 = -3551.86991756 -3551.89352279 -3551.89352279 Force two-norm initial, final = 11.4285 0.00115944 Force max component initial, final = 10.9681 0.00104843 Final line search alpha, max atom move = 1 0.00104843 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93837 | 0.93837 | 0.93837 | 0.0 | 67.41 Neigh | 0.28404 | 0.28404 | 0.28404 | 0.0 | 20.40 Comm | 0.046191 | 0.046191 | 0.046191 | 0.0 | 3.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.1227 | | | 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: 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 = 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 : 727537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727537 -3552.7634 -3552.7634 -4556.8427 1160.6239 -483.30594 -14347.846 -3552.7634 0 727600 -3552.8078 -3552.8078 390.70207 453.19677 -13.490375 732.39982 -3552.8078 0 727700 -3552.8096 -3552.8096 70.942093 308.29139 -99.718103 4.2529919 -3552.8096 0 727800 -3552.8097 -3552.8097 -9.40581 -3.7794741 -11.134152 -13.303804 -3552.8097 0 727900 -3552.8097 -3552.8097 -13.885539 22.137192 -27.034667 -36.759142 -3552.8097 0 728000 -3552.8097 -3552.8097 0.19016065 -1.5966145 0.99378532 1.1733111 -3552.8097 0 728100 -3552.8097 -3552.8097 -0.22883689 -0.38371213 -0.87709381 0.57429525 -3552.8097 0 728200 -3552.8097 -3552.8097 -0.22157696 0.9054242 -0.89867836 -0.67147672 -3552.8097 0 728298 -3552.8097 -3552.8097 -0.067348789 -0.093461214 -0.066260794 -0.04232436 -3552.8097 0 Loop time of 1.44385 on 1 procs for 761 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 = -3552.7633838 -3552.80970157 -3552.80970157 Force two-norm initial, final = 15.8403 0.000207028 Force max component initial, final = 15.2287 9.91722e-05 Final line search alpha, max atom move = 1 9.91722e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99332 | 0.99332 | 0.99332 | 0.0 | 68.80 Neigh | 0.2825 | 0.2825 | 0.2825 | 0.0 | 19.57 Comm | 0.053691 | 0.053691 | 0.053691 | 0.0 | 3.72 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.05 Other | | 0.1134 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 728298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728298 -3553.9271 -3553.9271 -5750.9762 1467.8616 -518.86559 -18201.925 -3553.9271 0 728300 -3553.9316 -3553.9316 -2794.113 -4193.4544 -3943.8706 -245.01393 -3553.9316 0 728400 -3554.0029 -3554.0029 173.95154 778.46678 -109.19943 -147.41274 -3554.0029 0 728500 -3554.0032 -3554.0032 93.579921 -89.448591 149.91322 220.27514 -3554.0032 0 728600 -3554.0033 -3554.0033 -1.6927515 4.4393968 2.812274 -12.329925 -3554.0033 0 728700 -3554.0033 -3554.0033 -3.788407 1.0585752 -10.022032 -2.4017636 -3554.0033 0 728800 -3554.0033 -3554.0033 -0.67186785 -1.0030999 -0.42330191 -0.58920172 -3554.0033 0 728900 -3554.0033 -3554.0033 -0.73435802 -0.91992574 -0.9836295 -0.29951883 -3554.0033 0 729000 -3554.0033 -3554.0033 -0.56902253 -0.71794657 -0.47193508 -0.51718593 -3554.0033 0 729100 -3554.0033 -3554.0033 -0.066696583 0.053139747 -0.14151541 -0.11171408 -3554.0033 0 729200 -3554.0033 -3554.0033 -0.0034915729 -0.0016187101 -0.014369015 0.0055130069 -3554.0033 0 729300 -3554.0033 -3554.0033 -0.037408059 -0.047608983 -0.015184695 -0.0494305 -3554.0033 0 729400 -3554.0033 -3554.0033 0.00018620887 0.0002568597 1.0358485e-05 0.00029140843 -3554.0033 0 729500 -3554.0033 -3554.0033 7.1577159e-07 2.383304e-06 3.6576794e-06 -3.8936686e-06 -3554.0033 0 729553 -3554.0033 -3554.0033 -8.5782257e-07 -2.4504012e-06 3.4616998e-07 -4.6923647e-07 -3554.0033 0 Loop time of 2.21409 on 1 procs for 1255 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 = -3553.92709401 -3554.00326045 -3554.00326045 Force two-norm initial, final = 20.0955 2.67636e-09 Force max component initial, final = 19.3146 2.59928e-09 Final line search alpha, max atom move = 1 2.59928e-09 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6702 | 1.6702 | 1.6702 | 0.0 | 75.43 Neigh | 0.26808 | 0.26808 | 0.26808 | 0.0 | 12.11 Comm | 0.080454 | 0.080454 | 0.080454 | 0.0 | 3.63 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.06 Other | | 0.1938 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 729553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729553 -3555.3705 -3555.3705 -7035.9934 1551.0626 -693.93426 -21965.108 -3555.3705 0 729600 -3555.4779 -3555.4779 -1816.8311 -130.90917 -2002.1766 -3317.4076 -3555.4779 0 729700 -3555.4836 -3555.4836 -86.77205 178.93164 -306.34171 -132.90608 -3555.4836 0 729800 -3555.4837 -3555.4837 -3.793187 -3.7905327 -1.1452441 -6.4437843 -3555.4837 0 729900 -3555.4837 -3555.4837 -2.1089322 -2.6943886 1.9882385 -5.6206465 -3555.4837 0 730000 -3555.4837 -3555.4837 -0.119576 -6.3441061 7.1853368 -1.1999587 -3555.4837 0 730100 -3555.4837 -3555.4837 0.12405083 -0.1620267 0.22362906 0.31055012 -3555.4837 0 730200 -3555.4837 -3555.4837 0.67779498 1.1752182 0.58867849 0.26948829 -3555.4837 0 730300 -3555.4837 -3555.4837 0.021467725 0.013709406 0.012070745 0.038623024 -3555.4837 0 730400 -3555.4837 -3555.4837 5.8211853e-05 -0.0015468336 -0.0013767124 0.0030981815 -3555.4837 0 730500 -3555.4837 -3555.4837 9.1772883e-06 8.4809845e-05 -1.0412046e-05 -4.6865934e-05 -3555.4837 0 730600 -3555.4837 -3555.4837 -2.6474977e-06 -2.4184774e-06 -1.6859842e-06 -3.8380313e-06 -3555.4837 0 730632 -3555.4837 -3555.4837 4.1660542e-07 1.0352521e-06 1.075166e-06 -8.6060182e-07 -3555.4837 0 Loop time of 2.16592 on 1 procs for 1079 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 = -3555.37050774 -3555.48372667 -3555.48372667 Force two-norm initial, final = 24.2389 1.86069e-09 Force max component initial, final = 23.3004 1.14014e-09 Final line search alpha, max atom move = 1 1.14014e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 70.33 Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 17.28 Comm | 0.087678 | 0.087678 | 0.087678 | 0.0 | 4.05 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.05 Other | | 0.1793 | | | 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: 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 = 306 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730632 -3557.1007 -3557.1007 -8172.4593 1557.0589 -723.9882 -25350.449 -3557.1007 0 730700 -3557.2527 -3557.2527 -478.50607 212.92076 -744.14542 -904.29355 -3557.2527 0 730800 -3557.2558 -3557.2558 -19.090866 -22.975637 -37.830214 3.5332533 -3557.2558 0 730900 -3557.2558 -3557.2558 4.6563258 2.0050694 6.8825526 5.0813555 -3557.2558 0 731000 -3557.2559 -3557.2559 -17.107191 -35.887456 -2.4941725 -12.939943 -3557.2559 0 731100 -3557.2559 -3557.2559 -0.5103552 -1.6965821 0.40295049 -0.23743398 -3557.2559 0 731200 -3557.2559 -3557.2559 -0.13309254 -0.20991796 0.35331291 -0.54267258 -3557.2559 0 731300 -3557.2559 -3557.2559 -0.012055568 0.025166523 -0.01966183 -0.041671396 -3557.2559 0 731400 -3557.2559 -3557.2559 1.1362975e-06 -5.0047243e-06 -7.6197623e-06 1.6033379e-05 -3557.2559 0 731500 -3557.2559 -3557.2559 -8.3280069e-08 -9.1670659e-08 -4.0821482e-08 -1.1734807e-07 -3557.2559 0 731562 -3557.2559 -3557.2559 -3.6706367e-08 3.4873154e-08 -7.4320693e-08 -7.0671561e-08 -3557.2559 0 Loop time of 2.07902 on 1 procs for 930 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 = -3557.10065817 -3557.25586913 -3557.25586913 Force two-norm initial, final = 27.9735 1.30796e-10 Force max component initial, final = 26.8813 7.87778e-11 Final line search alpha, max atom move = 1 7.87778e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 70.47 Neigh | 0.34459 | 0.34459 | 0.34459 | 0.0 | 16.57 Comm | 0.095072 | 0.095072 | 0.095072 | 0.0 | 4.57 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.05 Other | | 0.1731 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 268 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 : 731562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731562 -3559.1119 -3559.1119 -9350.4201 1378.9013 -793.06812 -28637.093 -3559.1119 0 731600 -3559.2956 -3559.2956 -2544.2895 -191.60698 -1356.1025 -6085.1591 -3559.2956 0 731700 -3559.3129 -3559.3129 -14.844429 -380.71074 9.1347856 327.04267 -3559.3129 0 731800 -3559.3133 -3559.3133 -26.660214 -31.080653 -30.467812 -18.432177 -3559.3133 0 731900 -3559.3134 -3559.3134 -17.48989 -50.708489 9.7441134 -11.505293 -3559.3134 0 732000 -3559.3134 -3559.3134 3.9884732 0.78292415 7.4702404 3.712255 -3559.3134 0 732100 -3559.3134 -3559.3134 -28.963672 -14.881332 -56.395814 -15.613869 -3559.3134 0 732200 -3559.3134 -3559.3134 -0.27373395 0.89165129 -1.717909 0.0050558719 -3559.3134 0 732300 -3559.3134 -3559.3134 -0.27949006 -0.0090053955 -0.54900584 -0.28045896 -3559.3134 0 732400 -3559.3134 -3559.3134 -0.10088141 -0.13227339 -0.20028997 0.029919121 -3559.3134 0 732500 -3559.3134 -3559.3134 -0.049381549 -0.029067416 -0.01279511 -0.10628212 -3559.3134 0 732600 -3559.3134 -3559.3134 -0.094566 -0.24261064 -0.075730417 0.034643058 -3559.3134 0 732700 -3559.3134 -3559.3134 0.0023933443 -0.0048888287 0.001072061 0.010996801 -3559.3134 0 Loop time of 2.36449 on 1 procs for 1138 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 = -3559.11185239 -3559.31337553 -3559.31337553 Force two-norm initial, final = 31.5744 2.16903e-05 Force max component initial, final = 30.353 1.1656e-05 Final line search alpha, max atom move = 1 1.1656e-05 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6443 | 1.6443 | 1.6443 | 0.0 | 69.54 Neigh | 0.43063 | 0.43063 | 0.43063 | 0.0 | 18.21 Comm | 0.08836 | 0.08836 | 0.08836 | 0.0 | 3.74 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.05 Other | | 0.1997 | | | 8.44 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: 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 = 371 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732700 -3561.378 -3561.378 -10181.041 1020.3608 -622.638 -30940.845 -3561.378 0 732800 -3561.6164 -3561.6164 -490.95429 -861.56816 -217.18202 -394.11269 -3561.6164 0 732900 -3561.6186 -3561.6186 60.426724 2.9531459 78.580728 99.746299 -3561.6186 0 733000 -3561.6186 -3561.6186 24.686719 21.389509 25.523054 27.147594 -3561.6186 0 733100 -3561.6186 -3561.6186 2.7222258 -4.7001438 5.9105419 6.9562792 -3561.6186 0 733200 -3561.6186 -3561.6186 -1.3131503 1.4784166 1.7019856 -7.119853 -3561.6186 0 733300 -3561.6186 -3561.6186 0.41676694 0.53528978 -0.30326148 1.0182725 -3561.6186 0 733400 -3561.6186 -3561.6186 0.099054755 -0.10934992 0.12046858 0.28604561 -3561.6186 0 733500 -3561.6186 -3561.6186 0.012955904 0.01418412 0.016046775 0.0086368173 -3561.6186 0 733600 -3561.6186 -3561.6186 0.0048740852 0.0065304914 0.010039344 -0.00194758 -3561.6186 0 733700 -3561.6186 -3561.6186 3.7254385e-05 5.1351533e-06 -6.3587559e-05 0.00017021556 -3561.6186 0 733800 -3561.6186 -3561.6186 6.2262219e-08 1.5215799e-07 1.8837261e-07 -1.5374394e-07 -3561.6186 0 733839 -3561.6186 -3561.6186 -9.7099813e-08 5.5460867e-08 1.7075834e-07 -5.1751865e-07 -3561.6186 0 Loop time of 2.47401 on 1 procs for 1139 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 = -3561.37801387 -3561.6186081 -3561.6186081 Force two-norm initial, final = 34.1137 5.92881e-10 Force max component initial, final = 32.7783 5.48273e-10 Final line search alpha, max atom move = 1 5.48273e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7872 | 1.7872 | 1.7872 | 0.0 | 72.24 Neigh | 0.32958 | 0.32958 | 0.32958 | 0.0 | 13.32 Comm | 0.086696 | 0.086696 | 0.086696 | 0.0 | 3.50 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.05 Other | | 0.269 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 733839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733839 -3563.8182 -3563.8182 -10686.764 385.08202 -342.56393 -32102.81 -3563.8182 0 733900 -3564.0755 -3564.0755 142.53605 228.74967 215.81559 -16.957114 -3564.0755 0 734000 -3564.0826 -3564.0826 -35.040516 -6.5064604 -31.223736 -67.391352 -3564.0826 0 734100 -3564.0827 -3564.0827 -113.79259 -79.375636 -213.75065 -48.251477 -3564.0827 0 734200 -3564.0827 -3564.0827 5.8382241 7.0941538 1.2975383 9.12298 -3564.0827 0 734300 -3564.0827 -3564.0827 -0.8613038 5.7381079 -7.3163987 -1.0056206 -3564.0827 0 734400 -3564.0827 -3564.0827 -8.2019206 -4.9610375 -15.956161 -3.6885632 -3564.0827 0 734500 -3564.0827 -3564.0827 -0.011848024 -0.012708719 -0.0168332 -0.0060021522 -3564.0827 0 734600 -3564.0827 -3564.0827 -1.1585553e-05 -1.3347917e-05 -1.1433106e-05 -9.9756352e-06 -3564.0827 0 734700 -3564.0827 -3564.0827 2.2939058e-08 2.9232541e-08 2.2697428e-08 1.6887204e-08 -3564.0827 0 734715 -3564.0827 -3564.0827 -4.1694576e-08 -3.7274108e-08 -1.7610871e-08 -7.0198749e-08 -3564.0827 0 Loop time of 1.83617 on 1 procs for 876 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 = -3563.81821584 -3564.0827197 -3564.0827197 Force two-norm initial, final = 35.3949 9.81927e-11 Force max component initial, final = 33.9913 7.43328e-11 Final line search alpha, max atom move = 1 7.43328e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 68.01 Neigh | 0.35746 | 0.35746 | 0.35746 | 0.0 | 19.47 Comm | 0.071085 | 0.071085 | 0.071085 | 0.0 | 3.87 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1576 | | | 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: 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 = 294 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734715 -3566.2894 -3566.2894 -10701.455 -537.9172 -122.65454 -31443.793 -3566.2894 0 734800 -3566.5437 -3566.5437 -257.05101 760.52996 -1929.4242 397.74126 -3566.5437 0 734900 -3566.5459 -3566.5459 -15.67789 -20.633633 -16.861065 -9.5389725 -3566.5459 0 735000 -3566.546 -3566.546 -68.649703 -66.141093 -96.015765 -43.792251 -3566.546 0 735100 -3566.546 -3566.546 27.258129 42.447577 -27.285275 66.612083 -3566.546 0 735200 -3566.546 -3566.546 3.4346194 12.67171 8.0175225 -10.385375 -3566.546 0 735300 -3566.546 -3566.546 -1.7461258 -3.7557849 0.63223269 -2.1148251 -3566.546 0 735400 -3566.546 -3566.546 -0.52399382 -0.47102307 -0.13903242 -0.96192596 -3566.546 0 735500 -3566.546 -3566.546 -0.11222022 -0.79078854 0.22634229 0.22778559 -3566.546 0 735600 -3566.546 -3566.546 -0.11488363 -0.20514955 0.49744312 -0.63694447 -3566.546 0 735700 -3566.546 -3566.546 0.16098435 0.35049065 0.035672575 0.096789833 -3566.546 0 735800 -3566.546 -3566.546 -0.015375623 -0.014224711 -0.061335343 0.029433185 -3566.546 0 735900 -3566.546 -3566.546 -0.0029629966 0.03215573 -0.0017698665 -0.039274853 -3566.546 0 736000 -3566.546 -3566.546 -3.7498122e-06 -5.4788428e-06 -5.1916219e-06 -5.789719e-07 -3566.546 0 736100 -3566.546 -3566.546 -1.2689939e-06 -9.9544266e-07 -1.8056394e-06 -1.0058996e-06 -3566.546 0 736134 -3566.546 -3566.546 -9.9375925e-07 -1.2020379e-07 -1.8197644e-06 -1.0413096e-06 -3566.546 0 Loop time of 3.10811 on 1 procs for 1419 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 = -3566.28941417 -3566.54598684 -3566.54598684 Force two-norm initial, final = 34.683 2.24479e-09 Force max component initial, final = 33.2756 1.92488e-09 Final line search alpha, max atom move = 1 1.92488e-09 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3323 | 2.3323 | 2.3323 | 0.0 | 75.04 Neigh | 0.37791 | 0.37791 | 0.37791 | 0.0 | 12.16 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 3.82 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.05 Other | | 0.2772 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 294 Dangerous builds = 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 : 736134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736134 -3568.5509 -3568.5509 -9659.6153 -1796.5756 775.91951 -27958.19 -3568.5509 0 736200 -3568.749 -3568.749 -1041.3932 -3474.1469 -2337.8964 2687.8637 -3568.749 0 736300 -3568.7528 -3568.7528 -3.6376127 -9.14675 148.22042 -149.98651 -3568.7528 0 736400 -3568.7528 -3568.7528 3.1865449 2.2000701 9.2924396 -1.932875 -3568.7528 0 736500 -3568.7528 -3568.7528 -3.7316665 -11.703402 5.6424012 -5.1339989 -3568.7528 0 736600 -3568.7528 -3568.7528 -0.08996845 0.60507756 -0.99088454 0.11590163 -3568.7528 0 736700 -3568.7529 -3568.7529 0.92905628 0.57580905 0.43872412 1.7726357 -3568.7529 0 736800 -3568.7529 -3568.7529 0.29238823 0.3636182 -0.33399064 0.84753714 -3568.7529 0 736900 -3568.7529 -3568.7529 0.11637858 0.31783666 -0.031603957 0.062903046 -3568.7529 0 737000 -3568.7529 -3568.7529 0.010609576 0.0044284965 0.012856351 0.01454388 -3568.7529 0 737020 -3568.7529 -3568.7529 -0.03895061 -0.03075334 -0.050966712 -0.035131778 -3568.7529 0 Loop time of 1.66017 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.55089124 -3568.75285027 -3568.75285027 Force two-norm initial, final = 30.9105 7.41421e-05 Force max component initial, final = 29.5717 5.38847e-05 Final line search alpha, max atom move = 1 5.38847e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 69.69 Neigh | 0.29789 | 0.29789 | 0.29789 | 0.0 | 17.94 Comm | 0.063989 | 0.063989 | 0.063989 | 0.0 | 3.85 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.05 Other | | 0.1402 | | | 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: 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 = 273 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 : 737020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737020 -3570.2716 -3570.2716 -7192.1889 -3054.0782 1906.8272 -20429.316 -3570.2716 0 737100 -3570.3772 -3570.3772 1613.5204 3130.8571 49.303607 1660.4004 -3570.3772 0 737200 -3570.3798 -3570.3798 27.017443 -15.645206 -4.4783899 101.17592 -3570.3798 0 737300 -3570.3799 -3570.3799 -5.7204519 -25.255773 0.087979442 8.0064377 -3570.3799 0 737400 -3570.3799 -3570.3799 -0.010298541 0.28957685 -0.91450996 0.59403748 -3570.3799 0 737500 -3570.3799 -3570.3799 4.5801109 7.7604421 -0.098391753 6.0782823 -3570.3799 0 737600 -3570.3799 -3570.3799 0.031026315 0.083263715 -0.040657096 0.050472327 -3570.3799 0 737700 -3570.3799 -3570.3799 0.0031776171 -8.7427893e-05 0.0053050866 0.0043151926 -3570.3799 0 737800 -3570.3799 -3570.3799 -1.1374068e-06 -7.2651954e-06 1.8001943e-06 2.0527807e-06 -3570.3799 0 737900 -3570.3799 -3570.3799 3.5009032e-07 1.7285822e-07 -1.1376881e-06 2.0151009e-06 -3570.3799 0 737919 -3570.3799 -3570.3799 -2.2578664e-06 -2.0534065e-06 -3.0025104e-06 -1.7176824e-06 -3570.3799 0 Loop time of 1.76515 on 1 procs for 899 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 = -3570.27163536 -3570.37988171 -3570.37988171 Force two-norm initial, final = 22.8867 4.26701e-09 Force max component initial, final = 21.5988 3.17326e-09 Final line search alpha, max atom move = 1 3.17326e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 70.24 Neigh | 0.32452 | 0.32452 | 0.32452 | 0.0 | 18.38 Comm | 0.061877 | 0.061877 | 0.061877 | 0.0 | 3.51 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.05 Other | | 0.1378 | | | 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: 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 = 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 : 737919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737919 -3571.1241 -3571.1241 -3419.6586 -4109.2392 3435.4607 -9585.1973 -3571.1241 0 738000 -3571.1472 -3571.1472 -429.64559 -678.96345 -761.37636 151.40304 -3571.1472 0 738100 -3571.1479 -3571.1479 -4.8531386 -28.724193 8.0423289 6.1224481 -3571.1479 0 738200 -3571.1479 -3571.1479 -7.8968096 -4.2817678 -15.504461 -3.9041999 -3571.1479 0 738300 -3571.1479 -3571.1479 -1.2500599 -9.632019 5.0942986 0.78754064 -3571.1479 0 738400 -3571.1479 -3571.1479 0.72179907 -1.1247209 0.43632784 2.8537903 -3571.1479 0 738480 -3571.1479 -3571.1479 -0.3163673 -0.062839457 -0.84818856 -0.038073869 -3571.1479 0 Loop time of 1.13401 on 1 procs for 561 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 = -3571.1240913 -3571.14794312 -3571.14794312 Force two-norm initial, final = 12.0231 0.000986785 Force max component initial, final = 10.1307 0.000896244 Final line search alpha, max atom move = 1 0.000896244 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79759 | 0.79759 | 0.79759 | 0.0 | 70.33 Neigh | 0.19695 | 0.19695 | 0.19695 | 0.0 | 17.37 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 4.38 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.08909 | | | 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: 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 = 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 : 738480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738480 -3570.977 -3570.977 641.17688 -5145.5599 4617.0374 2452.0531 -3570.977 0 738500 -3570.979 -3570.979 -19.666779 -190.55852 322.87252 -191.31434 -3570.979 0 738600 -3570.9792 -3570.9792 -28.863061 -31.560089 -262.04318 207.01408 -3570.9792 0 738700 -3570.9792 -3570.9792 -2.1801575 -5.8607248 7.1497632 -7.8295109 -3570.9792 0 738800 -3570.9792 -3570.9792 -1.5807008 -1.5584251 -0.83650909 -2.347168 -3570.9792 0 738900 -3570.9792 -3570.9792 0.031893424 -0.085888573 0.14902474 0.032544102 -3570.9792 0 739000 -3570.9792 -3570.9792 0.0058208608 -0.0047062428 0.0021106385 0.020058187 -3570.9792 0 739100 -3570.9792 -3570.9792 0.0025719358 -0.00015759295 0.0075326196 0.00034078066 -3570.9792 0 739200 -3570.9792 -3570.9792 0.0012869431 -0.0022253688 -0.0049047025 0.010990901 -3570.9792 0 739300 -3570.9792 -3570.9792 4.1498031e-05 0.00013222069 -0.00019045718 0.00018273058 -3570.9792 0 739400 -3570.9792 -3570.9792 1.1763727e-05 1.3035839e-05 -2.3311266e-06 2.4586469e-05 -3570.9792 0 739500 -3570.9792 -3570.9792 -6.0035033e-06 -5.877064e-06 -4.7731538e-06 -7.3602921e-06 -3570.9792 0 739574 -3570.9792 -3570.9792 2.8516821e-07 8.6070517e-08 7.452213e-07 2.4212809e-08 -3570.9792 0 Loop time of 2.13632 on 1 procs for 1094 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 = -3570.97698006 -3570.97920009 -3570.97920009 Force two-norm initial, final = 7.79281 8.46284e-10 Force max component initial, final = 5.43764 7.87438e-10 Final line search alpha, max atom move = 1 7.87438e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6941 | 1.6941 | 1.6941 | 0.0 | 79.30 Neigh | 0.13977 | 0.13977 | 0.13977 | 0.0 | 6.54 Comm | 0.079708 | 0.079708 | 0.079708 | 0.0 | 3.73 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.05 Other | | 0.2213 | | | 10.36 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: 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 = 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 : 739574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739574 -3569.9953 -3569.9953 4371.34 -5533.37 5552.2006 13095.19 -3569.9953 0 739600 -3570.0324 -3570.0324 130.25055 257.45476 269.3012 -136.00433 -3570.0324 0 739700 -3570.036 -3570.036 -73.33442 33.700959 -21.000738 -232.70348 -3570.036 0 739800 -3570.0361 -3570.0361 32.049355 5.196243 15.828598 75.123224 -3570.0361 0 739900 -3570.0361 -3570.0361 -7.5335192 -7.0485698 -10.256823 -5.2951652 -3570.0361 0 740000 -3570.0361 -3570.0361 1.2381859 0.58973323 1.503589 1.6212354 -3570.0361 0 740100 -3570.0361 -3570.0361 0.49633389 0.51624872 0.030272022 0.94248091 -3570.0361 0 740188 -3570.0361 -3570.0361 -0.062654031 -0.24451402 -0.1026535 0.15920543 -3570.0361 0 Loop time of 1.30393 on 1 procs for 614 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 = -3569.99533022 -3570.03612951 -3570.03612951 Force two-norm initial, final = 16.6872 0.000415052 Force max component initial, final = 13.8389 0.000258494 Final line search alpha, max atom move = 1 0.000258494 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85613 | 0.85613 | 0.85613 | 0.0 | 65.66 Neigh | 0.28637 | 0.28637 | 0.28637 | 0.0 | 21.96 Comm | 0.060275 | 0.060275 | 0.060275 | 0.0 | 4.62 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.1003 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 227 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740188 -3568.5289 -3568.5289 7162.1687 -5068.5332 5864.3349 20690.704 -3568.5289 0 740200 -3568.6033 -3568.6033 782.99489 150.72967 1058.392 1139.863 -3568.6033 0 740300 -3568.6211 -3568.6211 5.9042474 170.28747 -122.30474 -30.269987 -3568.6211 0 740400 -3568.6214 -3568.6214 1.4959279 -1.4495615 -33.047823 38.985168 -3568.6214 0 740500 -3568.6214 -3568.6214 -5.2996899 -33.903829 15.176697 2.8280627 -3568.6214 0 740600 -3568.6214 -3568.6214 0.72649077 0.83621383 0.37772938 0.9655291 -3568.6214 0 740700 -3568.6214 -3568.6214 -0.27494026 -0.65247942 -0.31373508 0.14139372 -3568.6214 0 740800 -3568.6214 -3568.6214 -0.11482473 -0.058711845 -0.19639014 -0.089372211 -3568.6214 0 740900 -3568.6214 -3568.6214 -0.028538612 -0.073471681 0.027234086 -0.039378241 -3568.6214 0 Loop time of 1.40091 on 1 procs for 712 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 = -3568.52886606 -3568.62144894 -3568.62144894 Force two-norm initial, final = 24.2559 9.75979e-05 Force max component initial, final = 21.8694 7.7693e-05 Final line search alpha, max atom move = 1 7.7693e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 71.57 Neigh | 0.22726 | 0.22726 | 0.22726 | 0.0 | 16.22 Comm | 0.05611 | 0.05611 | 0.05611 | 0.0 | 4.01 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.114 | | | 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: 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 = 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 : 740900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740900 -3566.9098 -3566.9098 7986.0585 -4892.4915 5547.7787 23302.888 -3566.9098 0 741000 -3567.0255 -3567.0255 -251.04906 -134.2297 -983.86401 364.94654 -3567.0255 0 741100 -3567.0267 -3567.0267 -7.0421942 -15.682555 0.84354414 -6.2875716 -3567.0267 0 741200 -3567.0268 -3567.0268 13.597955 12.256293 16.155961 12.381611 -3567.0268 0 741300 -3567.0268 -3567.0268 -29.386607 5.2273902 -41.059302 -52.327909 -3567.0268 0 741400 -3567.0268 -3567.0268 -0.36034771 -0.60142867 -0.86649582 0.38688136 -3567.0268 0 741500 -3567.0268 -3567.0268 0.0072478594 0.028402154 -0.0057682468 -0.00089032962 -3567.0268 0 741524 -3567.0268 -3567.0268 0.0053581229 0.016670698 0.0096208501 -0.010217179 -3567.0268 0 Loop time of 1.37863 on 1 procs for 624 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 = -3566.90980044 -3567.02677293 -3567.02677293 Force two-norm initial, final = 26.9006 3.14447e-05 Force max component initial, final = 24.6373 1.76335e-05 Final line search alpha, max atom move = 1 1.76335e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91082 | 0.91082 | 0.91082 | 0.0 | 66.07 Neigh | 0.2861 | 0.2861 | 0.2861 | 0.0 | 20.75 Comm | 0.081663 | 0.081663 | 0.081663 | 0.0 | 5.92 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.05 Other | | 0.09926 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 245 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 : 741524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741524 -3565.3527 -3565.3527 8067.1241 -4094.0897 4936.4985 23358.963 -3565.3527 0 741600 -3565.4653 -3565.4653 -449.15359 -830.81331 -194.44801 -322.19946 -3565.4653 0 741700 -3565.4669 -3565.4669 29.938767 27.977017 34.851405 26.987877 -3565.4669 0 741800 -3565.4669 -3565.4669 2.6766016 3.4257921 2.8529742 1.7510385 -3565.4669 0 741900 -3565.467 -3565.467 2.1780031 3.3418481 0.79586162 2.3962995 -3565.467 0 742000 -3565.467 -3565.467 0.38066222 1.8290401 0.97345886 -1.6605123 -3565.467 0 742100 -3565.467 -3565.467 0.1314472 -0.12516201 -0.052324012 0.57182763 -3565.467 0 742200 -3565.467 -3565.467 -0.2748035 -0.51793442 -0.38454745 0.078071378 -3565.467 0 742300 -3565.467 -3565.467 -0.040422737 -0.077876821 -0.032340938 -0.01105045 -3565.467 0 742393 -3565.467 -3565.467 4.6178988e-05 0.00010316339 0.00055817718 -0.0005228036 -3565.467 0 Loop time of 1.76785 on 1 procs for 869 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 = -3565.35271143 -3565.46695277 -3565.46695277 Force two-norm initial, final = 26.6452 9.97187e-07 Force max component initial, final = 24.7043 5.9048e-07 Final line search alpha, max atom move = 1 5.9048e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 69.21 Neigh | 0.34005 | 0.34005 | 0.34005 | 0.0 | 19.24 Comm | 0.061679 | 0.061679 | 0.061679 | 0.0 | 3.49 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.05 Other | | 0.1414 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 261 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 : 742393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742393 -3563.9814 -3563.9814 7034.5419 -3546.9469 4115.6827 20534.89 -3563.9814 0 742400 -3564.0427 -3564.0427 1304.2176 1271.2279 412.58521 2228.8398 -3564.0427 0 742500 -3564.071 -3564.071 -1274.5056 -1351.456 -2239.8755 -232.18524 -3564.071 0 742600 -3564.0724 -3564.0724 3.0256467 -5.5394576 0.80732422 13.809073 -3564.0724 0 742700 -3564.0724 -3564.0724 -12.694708 -24.671375 19.680754 -33.093501 -3564.0724 0 742800 -3564.0724 -3564.0724 0.28915639 -0.62929061 0.28904998 1.2077098 -3564.0724 0 742900 -3564.0724 -3564.0724 -0.043112079 -0.038059842 -0.022136089 -0.069140306 -3564.0724 0 743000 -3564.0724 -3564.0724 0.0006090297 0.008104173 -0.0061932398 -8.3844174e-05 -3564.0724 0 743100 -3564.0724 -3564.0724 -0.00021585537 -0.00025438781 -0.00014934108 -0.00024383722 -3564.0724 0 743200 -3564.0724 -3564.0724 -2.5098706e-06 -4.4294202e-06 -1.8723311e-06 -1.2278605e-06 -3564.0724 0 743248 -3564.0724 -3564.0724 -1.1501098e-07 -2.4241793e-07 -4.1096438e-07 3.0834939e-07 -3564.0724 0 Loop time of 1.649 on 1 procs for 855 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 = -3563.98139975 -3564.07240812 -3564.07240812 Force two-norm initial, final = 23.4009 6.43074e-10 Force max component initial, final = 21.7247 4.34884e-10 Final line search alpha, max atom move = 1 4.34884e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2178 | 1.2178 | 1.2178 | 0.0 | 73.85 Neigh | 0.23312 | 0.23312 | 0.23312 | 0.0 | 14.14 Comm | 0.056635 | 0.056635 | 0.056635 | 0.0 | 3.43 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.05 Other | | 0.1403 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 227 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 : 743248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743248 -3562.8534 -3562.8534 5763.0995 -2824.705 3167.178 16946.826 -3562.8534 0 743300 -3562.9136 -3562.9136 727.69598 1020.9876 -300.47397 1462.5743 -3562.9136 0 743400 -3562.9159 -3562.9159 71.109317 88.164705 43.929167 81.234079 -3562.9159 0 743500 -3562.916 -3562.916 11.552234 33.601856 -21.193663 22.248509 -3562.916 0 743600 -3562.916 -3562.916 -0.75634391 -1.1765242 1.4389135 -2.5314211 -3562.916 0 743700 -3562.916 -3562.916 0.08590657 1.1748898 0.68724859 -1.6044187 -3562.916 0 743800 -3562.916 -3562.916 -1.7927762 -1.0637655 -2.7489475 -1.5656157 -3562.916 0 743900 -3562.916 -3562.916 -0.09570135 -0.094296453 -0.063930394 -0.1288772 -3562.916 0 744000 -3562.916 -3562.916 -0.0004218682 -0.00043664701 -0.00042091748 -0.00040804011 -3562.916 0 744100 -3562.916 -3562.916 -2.5169507e-06 -6.5371829e-07 -1.3574535e-06 -5.5396802e-06 -3562.916 0 744182 -3562.916 -3562.916 -2.3728981e-08 -6.9284189e-08 -7.6980242e-09 5.7952706e-09 -3562.916 0 Loop time of 3.13385 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 = -3562.85343217 -3562.91599618 -3562.91599618 Force two-norm initial, final = 19.2551 9.5695e-11 Force max component initial, final = 17.934 7.33424e-11 Final line search alpha, max atom move = 1 7.33424e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 72.19 Neigh | 0.47657 | 0.47657 | 0.47657 | 0.0 | 15.21 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 4.00 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.03 Other | | 0.268 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 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 : 744182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744182 -3561.9988 -3561.9988 4481.3303 -2090.0033 2418.5393 13115.455 -3561.9988 0 744200 -3562.0299 -3562.0299 -1451.1473 -1847.825 -1394.3924 -1111.2245 -3562.0299 0 744300 -3562.0356 -3562.0356 -16.804932 -8.6809215 -297.14595 255.41207 -3562.0356 0 744400 -3562.0357 -3562.0357 -3.4898778 -6.7958061 -6.6761296 3.0023024 -3562.0357 0 744500 -3562.0357 -3562.0357 6.736544 13.196389 7.3260865 -0.31284319 -3562.0357 0 744600 -3562.0357 -3562.0357 -1.1579128 -0.13740479 -5.5949135 2.2585799 -3562.0357 0 744700 -3562.0357 -3562.0357 1.1844587 1.2639199 0.88379392 1.4056622 -3562.0357 0 744800 -3562.0357 -3562.0357 -0.38598019 -0.58897554 -0.1575926 -0.41137242 -3562.0357 0 744900 -3562.0357 -3562.0357 0.01459162 -0.026853007 0.052257106 0.018370762 -3562.0357 0 745000 -3562.0357 -3562.0357 0.0058086312 0.0024029181 0.010822556 0.0042004195 -3562.0357 0 745100 -3562.0357 -3562.0357 0.0099350748 0.008674478 0.0070990147 0.014031732 -3562.0357 0 745200 -3562.0357 -3562.0357 5.1674537e-05 6.2939129e-05 4.2653295e-05 4.9431188e-05 -3562.0357 0 745258 -3562.0357 -3562.0357 0.00027280118 0.00040909423 0.00014187793 0.00026743137 -3562.0357 0 Loop time of 2.28343 on 1 procs for 1076 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 = -3561.99881037 -3562.03571556 -3562.03571556 Force two-norm initial, final = 14.8611 5.46082e-07 Force max component initial, final = 13.8829 4.33133e-07 Final line search alpha, max atom move = 1 4.33133e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6281 | 1.6281 | 1.6281 | 0.0 | 71.30 Neigh | 0.37761 | 0.37761 | 0.37761 | 0.0 | 16.54 Comm | 0.090376 | 0.090376 | 0.090376 | 0.0 | 3.96 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.05 Other | | 0.1859 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 256 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 : 745258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745258 -3561.4309 -3561.4309 2952.8916 -1520.191 1604.8919 8773.9739 -3561.4309 0 745300 -3561.4463 -3561.4463 182.2369 350.58467 237.32921 -41.203188 -3561.4463 0 745400 -3561.4474 -3561.4474 106.95073 -15.483881 178.87763 157.45844 -3561.4474 0 745500 -3561.4475 -3561.4475 -5.8687898 1.7961904 -22.262984 2.8604242 -3561.4475 0 745600 -3561.4475 -3561.4475 -0.6945477 -2.8096259 0.77667231 -0.050689533 -3561.4475 0 745700 -3561.4475 -3561.4475 -0.42571957 -0.76674885 -1.1497654 0.63935556 -3561.4475 0 745709 -3561.4475 -3561.4475 0.16273828 -0.59897948 0.78374329 0.30345102 -3561.4475 0 Loop time of 1.07603 on 1 procs for 451 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 = -3561.43087537 -3561.44747079 -3561.44747079 Force two-norm initial, final = 9.95396 0.00117614 Force max component initial, final = 9.28922 0.000829865 Final line search alpha, max atom move = 1 0.000829865 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69373 | 0.69373 | 0.69373 | 0.0 | 64.47 Neigh | 0.25747 | 0.25747 | 0.25747 | 0.0 | 23.93 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 3.80 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.08326 | | | 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: 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 = 187 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745709 -3561.1543 -3561.1543 1488.3004 -640.85505 762.21149 4343.5446 -3561.1543 0 745800 -3561.1584 -3561.1584 71.454363 154.34508 9.826696 50.191309 -3561.1584 0 745900 -3561.1584 -3561.1584 -3.6743272 -10.650099 6.7584695 -7.1313526 -3561.1584 0 746000 -3561.1584 -3561.1584 0.95725454 1.408696 0.75309749 0.70997015 -3561.1584 0 746100 -3561.1584 -3561.1584 0.063840014 0.11261474 0.075388478 0.0035168268 -3561.1584 0 746200 -3561.1584 -3561.1584 -0.080835352 -0.046112889 -0.14462999 -0.051763173 -3561.1584 0 746300 -3561.1584 -3561.1584 0.020228197 -0.01035568 -0.005394778 0.076435051 -3561.1584 0 746400 -3561.1584 -3561.1584 -0.011273396 -0.026104613 -0.042537408 0.034821833 -3561.1584 0 746500 -3561.1584 -3561.1584 2.762945e-06 -6.7586102e-06 4.1668487e-05 -2.6621041e-05 -3561.1584 0 746600 -3561.1584 -3561.1584 5.070513e-08 2.3721627e-08 8.9783927e-08 3.8609835e-08 -3561.1584 0 746613 -3561.1584 -3561.1584 6.5413088e-08 3.6505955e-08 9.1345214e-08 6.8388095e-08 -3561.1584 0 Loop time of 2.10223 on 1 procs for 904 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 = -3561.15428989 -3561.15839231 -3561.15839231 Force two-norm initial, final = 4.90208 1.59062e-10 Force max component initial, final = 4.59922 9.67281e-11 Final line search alpha, max atom move = 1 9.67281e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.626 | 1.626 | 1.626 | 0.0 | 77.35 Neigh | 0.20314 | 0.20314 | 0.20314 | 0.0 | 9.66 Comm | 0.064591 | 0.064591 | 0.064591 | 0.0 | 3.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.2072 | | | 9.86 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: 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 = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746613 -3561.1681 -3561.1681 -36.596731 16.099886 -16.899785 -108.99029 -3561.1681 0 746700 -3561.1681 -3561.1681 0.38769381 1.9828298 0.41394786 -1.2336963 -3561.1681 0 746800 -3561.1681 -3561.1681 0.3091738 0.77273763 0.55099725 -0.39621349 -3561.1681 0 746900 -3561.1681 -3561.1681 -0.79358295 -0.61224914 -1.2050158 -0.56348395 -3561.1681 0 747000 -3561.1681 -3561.1681 -0.020763322 -0.072017332 0.21120177 -0.2014744 -3561.1681 0 747100 -3561.1681 -3561.1681 -0.001282596 -0.0037976723 0.0028503577 -0.0029004734 -3561.1681 0 747200 -3561.1681 -3561.1681 -0.00019892879 -5.2062367e-05 -0.00010246096 -0.00044226306 -3561.1681 0 747300 -3561.1681 -3561.1681 -5.6756542e-05 -0.00020664388 -4.773102e-05 8.410527e-05 -3561.1681 0 747386 -3561.1681 -3561.1681 5.6314157e-07 1.7572168e-06 3.5094645e-06 -3.5772566e-06 -3561.1681 0 Loop time of 1.87074 on 1 procs for 773 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 = -3561.16810519 -3561.1681074 -3561.1681074 Force two-norm initial, final = 0.121524 5.6831e-09 Force max component initial, final = 0.115414 3.78808e-09 Final line search alpha, max atom move = 1 3.78808e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 81.94 Neigh | 0.042028 | 0.042028 | 0.042028 | 0.0 | 2.25 Comm | 0.046524 | 0.046524 | 0.046524 | 0.0 | 2.49 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.05 Other | | 0.2482 | | | 13.27 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: 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 = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747386 -3561.4733 -3561.4733 -1552.6248 674.01853 -798.45951 -4533.4333 -3561.4733 0 747400 -3561.477 -3561.477 1204.3038 1010.6404 1687.9734 914.29771 -3561.477 0 747500 -3561.4778 -3561.4778 -122.56926 -105.87447 -19.943717 -241.8896 -3561.4778 0 747600 -3561.4778 -3561.4778 3.9474074 2.6779713 9.4175804 -0.25332944 -3561.4778 0 747700 -3561.4778 -3561.4778 -6.8654747 -6.3503433 -12.681428 -1.5646532 -3561.4778 0 747800 -3561.4778 -3561.4778 -0.13814449 -0.17787901 -0.17333274 -0.063221714 -3561.4778 0 747900 -3561.4778 -3561.4778 -0.0011804541 -0.0010305689 -0.0032921638 0.0007813705 -3561.4778 0 748000 -3561.4778 -3561.4778 -0.00052468797 -0.0010236193 0.00013806436 -0.00068850898 -3561.4778 0 748100 -3561.4778 -3561.4778 -9.4055356e-08 -4.9349396e-07 1.0891341e-05 -1.0680013e-05 -3561.4778 0 748200 -3561.4778 -3561.4778 -6.1986101e-08 1.1921884e-06 -1.6323566e-07 -1.2149111e-06 -3561.4778 0 748300 -3561.4778 -3561.4778 3.030009e-08 3.9213212e-08 7.0498207e-08 -1.8811148e-08 -3561.4778 0 748306 -3561.4778 -3561.4778 1.1081246e-07 -1.1498708e-07 2.1664889e-08 4.2575956e-07 -3561.4778 0 Loop time of 1.98744 on 1 procs for 920 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 = -3561.47334383 -3561.47780494 -3561.47780494 Force two-norm initial, final = 5.10841 4.78273e-10 Force max component initial, final = 4.80061 4.50853e-10 Final line search alpha, max atom move = 1 4.50853e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5163 | 1.5163 | 1.5163 | 0.0 | 76.29 Neigh | 0.1791 | 0.1791 | 0.1791 | 0.0 | 9.01 Comm | 0.088602 | 0.088602 | 0.088602 | 0.0 | 4.46 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.05 Other | | 0.2021 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 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 : 748306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748306 -3562.0686 -3562.0686 -2739.8491 1580.8216 -1402.1711 -8398.1978 -3562.0686 0 748400 -3562.085 -3562.085 -181.79964 -107.77621 -364.25664 -73.366065 -3562.085 0 748500 -3562.0852 -3562.0852 -52.90421 -21.820757 -59.648176 -77.243695 -3562.0852 0 748600 -3562.0852 -3562.0852 -3.2855019 -0.42188733 -1.589648 -7.8449703 -3562.0852 0 748700 -3562.0852 -3562.0852 3.2970058 -5.9463332 9.3704681 6.4668826 -3562.0852 0 748800 -3562.0852 -3562.0852 -0.088874856 0.22191897 -0.049612959 -0.43893058 -3562.0852 0 748900 -3562.0852 -3562.0852 -0.54275165 0.11221784 -1.1873131 -0.55315971 -3562.0852 0 749000 -3562.0852 -3562.0852 -0.027361961 0.2238861 -0.33490203 0.028930047 -3562.0852 0 749096 -3562.0852 -3562.0852 -0.04262088 0.0139521 -0.12984735 -0.011967388 -3562.0852 0 Loop time of 1.46036 on 1 procs for 790 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 = -3562.06860611 -3562.08522332 -3562.08522332 Force two-norm initial, final = 9.534 0.000153936 Force max component initial, final = 8.8925 0.000137474 Final line search alpha, max atom move = 1 0.000137474 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 71.96 Neigh | 0.22641 | 0.22641 | 0.22641 | 0.0 | 15.50 Comm | 0.0567 | 0.0567 | 0.0567 | 0.0 | 3.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.1253 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 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 : 749096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749096 -3562.9493 -3562.9493 -4037.0781 1965.0563 -2037.6241 -12038.667 -3562.9493 0 749100 -3562.9691 -3562.9691 1377.5793 3993.3276 9389.4362 -9250.0259 -3562.9691 0 749200 -3562.9847 -3562.9847 187.52322 138.36874 275.91686 148.28407 -3562.9847 0 749300 -3562.9848 -3562.9848 13.353682 0.96427979 -36.56872 75.665485 -3562.9848 0 749400 -3562.9848 -3562.9848 1.7277873 -10.493979 0.66639794 15.010943 -3562.9848 0 749500 -3562.9848 -3562.9848 0.061380399 0.011345262 -0.097602806 0.27039874 -3562.9848 0 749600 -3562.9848 -3562.9848 -0.019388201 -0.12049484 -0.08480643 0.14713667 -3562.9848 0 749700 -3562.9848 -3562.9848 -0.022586367 -0.064855932 -0.017905073 0.015001904 -3562.9848 0 749800 -3562.9848 -3562.9848 1.5957798e-05 -0.0018355063 0.0011205883 0.00076279139 -3562.9848 0 749900 -3562.9848 -3562.9848 4.0408267e-07 1.5759907e-06 -4.0960805e-07 4.586537e-08 -3562.9848 0 749930 -3562.9848 -3562.9848 2.6604506e-07 1.8948533e-07 5.5575002e-07 5.2899832e-08 -3562.9848 0 Loop time of 1.48241 on 1 procs for 834 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 = -3562.94932986 -3562.98482315 -3562.98482315 Force two-norm initial, final = 13.636 7.87075e-10 Force max component initial, final = 12.7455 5.88279e-10 Final line search alpha, max atom move = 1 5.88279e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 71.18 Neigh | 0.24084 | 0.24084 | 0.24084 | 0.0 | 16.25 Comm | 0.05745 | 0.05745 | 0.05745 | 0.0 | 3.88 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1279 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 216 Dangerous builds = 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 : 749930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749930 -3564.0977 -3564.0977 -5360.9062 2602.1238 -2940.55 -15744.292 -3564.0977 0 750000 -3564.1566 -3564.1566 -241.52462 -118.88073 -118.64429 -487.04884 -3564.1566 0 750100 -3564.1577 -3564.1577 -4.9740508 21.265482 -100.27477 64.087134 -3564.1577 0 750200 -3564.1578 -3564.1578 -50.863575 -10.343742 -90.868351 -51.378631 -3564.1578 0 750300 -3564.1578 -3564.1578 -5.2484992 -14.913162 -6.655982 5.8236463 -3564.1578 0 750400 -3564.1578 -3564.1578 -1.4507026 -0.301485 -3.256684 -0.79393862 -3564.1578 0 750500 -3564.1578 -3564.1578 -3.2557099 -1.180664 -5.5696048 -3.0168609 -3564.1578 0 750600 -3564.1578 -3564.1578 -0.02279282 -0.042454684 -0.12493888 0.0990151 -3564.1578 0 750700 -3564.1578 -3564.1578 5.7976639e-05 -0.012701822 0.0094783514 0.0033974002 -3564.1578 0 750800 -3564.1578 -3564.1578 7.8622341e-06 1.0852899e-05 -7.1430984e-05 8.4164788e-05 -3564.1578 0 750900 -3564.1578 -3564.1578 -5.3745652e-07 -1.4017608e-06 1.2122713e-06 -1.4228801e-06 -3564.1578 0 750960 -3564.1578 -3564.1578 1.0246142e-07 1.0227314e-07 5.7579696e-08 1.4753143e-07 -3564.1578 0 Loop time of 1.78989 on 1 procs for 1030 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 = -3564.0977025 -3564.15776127 -3564.15776127 Force two-norm initial, final = 17.8616 2.07524e-10 Force max component initial, final = 16.6655 1.56167e-10 Final line search alpha, max atom move = 1 1.56167e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.323 | 1.323 | 1.323 | 0.0 | 73.91 Neigh | 0.23919 | 0.23919 | 0.23919 | 0.0 | 13.36 Comm | 0.068413 | 0.068413 | 0.068413 | 0.0 | 3.82 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.158 | | | 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: 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 = 236 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750960 -3565.4806 -3565.4806 -6414.2631 3105.7114 -3666.8974 -18681.603 -3565.4806 0 751000 -3565.5589 -3565.5589 774.86449 -632.84066 737.93334 2219.5008 -3565.5589 0 751100 -3565.5659 -3565.5659 -162.33443 -33.549338 -174.31544 -279.13852 -3565.5659 0 751200 -3565.5659 -3565.5659 12.636889 27.558937 15.663985 -5.3122548 -3565.5659 0 751300 -3565.5659 -3565.5659 -0.12490343 -7.2165002 -0.52159706 7.363387 -3565.5659 0 751400 -3565.5659 -3565.5659 24.832871 23.787398 7.7308099 42.980407 -3565.5659 0 751500 -3565.5659 -3565.5659 -0.84907642 1.526966 -0.75889213 -3.3153032 -3565.5659 0 751600 -3565.5659 -3565.5659 0.095654076 0.69297405 0.092538278 -0.4985501 -3565.5659 0 751626 -3565.5659 -3565.5659 0.022889348 0.015234834 0.031105877 0.022327332 -3565.5659 0 Loop time of 1.39758 on 1 procs for 666 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 = -3565.48055268 -3565.56591909 -3565.56591909 Force two-norm initial, final = 21.2252 0.000116495 Force max component initial, final = 19.7697 3.29094e-05 Final line search alpha, max atom move = 1 3.29094e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88122 | 0.88122 | 0.88122 | 0.0 | 63.05 Neigh | 0.34218 | 0.34218 | 0.34218 | 0.0 | 24.48 Comm | 0.058419 | 0.058419 | 0.058419 | 0.0 | 4.18 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.1148 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 296 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 : 751626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751626 -3567.0311 -3567.0311 -7247.856 3585.0062 -4445.3334 -20883.241 -3567.0311 0 751700 -3567.1336 -3567.1336 -428.88805 -715.55364 -108.16667 -462.94384 -3567.1336 0 751800 -3567.1366 -3567.1366 -253.12179 -33.490406 -52.533845 -673.3411 -3567.1366 0 751900 -3567.1368 -3567.1368 -99.581139 -143.60928 -151.21627 -3.9178724 -3567.1368 0 752000 -3567.1368 -3567.1368 4.2357816 25.466234 10.243582 -23.002471 -3567.1368 0 752100 -3567.1368 -3567.1368 -0.12568928 0.46078648 -0.43940858 -0.39844573 -3567.1368 0 752200 -3567.1368 -3567.1368 0.18923807 -0.27811359 0.38872175 0.45710606 -3567.1368 0 752300 -3567.1368 -3567.1368 -0.01126512 -0.0078964687 -0.017256903 -0.00864199 -3567.1368 0 752400 -3567.1368 -3567.1368 2.3698049e-06 2.9317633e-06 -1.8269694e-06 6.0046208e-06 -3567.1368 0 752456 -3567.1368 -3567.1368 4.3825234e-08 -7.2613755e-08 -4.9203548e-08 2.5329301e-07 -3567.1368 0 Loop time of 1.72831 on 1 procs for 830 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 = -3567.03111922 -3567.13681283 -3567.13681283 Force two-norm initial, final = 23.7877 4.80213e-10 Force max component initial, final = 22.093 2.67979e-10 Final line search alpha, max atom move = 1 2.67979e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 63.45 Neigh | 0.39784 | 0.39784 | 0.39784 | 0.0 | 23.02 Comm | 0.09029 | 0.09029 | 0.09029 | 0.0 | 5.22 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.05 Other | | 0.1425 | | | 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: 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 = 320 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752456 -3568.6271 -3568.6271 -7008.531 4282.8274 -4819.6781 -20488.742 -3568.6271 0 752500 -3568.7283 -3568.7283 106.1479 493.40573 -444.51572 269.55368 -3568.7283 0 752600 -3568.7336 -3568.7336 54.367114 -39.10532 129.14419 73.06247 -3568.7336 0 752700 -3568.7336 -3568.7336 -3.7261966 -10.820406 -1.6795463 1.3213621 -3568.7336 0 752800 -3568.7337 -3568.7337 -1.4300747 -3.1098877 -8.0548032 6.8744668 -3568.7337 0 752900 -3568.7337 -3568.7337 -0.25273846 4.5731096 -5.4165765 0.085251488 -3568.7337 0 753000 -3568.7337 -3568.7337 0.0021704537 0.056420179 0.019654134 -0.069562952 -3568.7337 0 753100 -3568.7337 -3568.7337 -0.016000377 -0.036028461 -0.027235666 0.015262996 -3568.7337 0 753200 -3568.7337 -3568.7337 -0.00026822107 0.0042515036 -0.00078747082 -0.004268696 -3568.7337 0 753300 -3568.7337 -3568.7337 -4.5545942e-06 2.8540907e-05 -1.2770168e-05 -2.9434521e-05 -3568.7337 0 753316 -3568.7337 -3568.7337 -7.0422889e-06 1.23767e-05 3.1827069e-05 -6.5330636e-05 -3568.7337 0 Loop time of 2.02151 on 1 procs for 860 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 = -3568.62707469 -3568.73365743 -3568.73365743 Force two-norm initial, final = 23.6246 7.87436e-08 Force max component initial, final = 21.6685 6.90968e-08 Final line search alpha, max atom move = 1 6.90968e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 71.86 Neigh | 0.30128 | 0.30128 | 0.30128 | 0.0 | 14.90 Comm | 0.084318 | 0.084318 | 0.084318 | 0.0 | 4.17 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.05 Other | | 0.1822 | | | 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: 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 = 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 : 753316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753316 -3570.0539 -3570.0539 -6261.917 4610.7306 -5168.2657 -18228.216 -3570.0539 0 753400 -3570.1367 -3570.1367 -215.78765 468.25855 -469.70481 -645.91669 -3570.1367 0 753500 -3570.1374 -3570.1374 -50.218982 -110.85355 12.345991 -52.149388 -3570.1374 0 753600 -3570.1375 -3570.1375 -6.7442689 25.084464 -26.836013 -18.481257 -3570.1375 0 753700 -3570.1375 -3570.1375 -5.4490578 -11.466979 -9.4984566 4.6182618 -3570.1375 0 753800 -3570.1375 -3570.1375 7.4215842 7.2875075 9.5793118 5.3979333 -3570.1375 0 753900 -3570.1375 -3570.1375 -0.43745303 0.61994737 -0.99079642 -0.94151003 -3570.1375 0 754000 -3570.1375 -3570.1375 0.099255001 0.35191026 -0.17379338 0.11964813 -3570.1375 0 754100 -3570.1375 -3570.1375 0.38048939 0.35878808 0.23350421 0.54917587 -3570.1375 0 754200 -3570.1375 -3570.1375 -0.00068189958 0.0013770007 -0.0017201157 -0.0017025838 -3570.1375 0 754300 -3570.1375 -3570.1375 0.00015767728 0.00030116387 0.00012962185 4.2246104e-05 -3570.1375 0 754400 -3570.1375 -3570.1375 -2.6350046e-06 -3.9440911e-06 -3.0704057e-06 -8.9051712e-07 -3570.1375 0 754472 -3570.1375 -3570.1375 1.2408129e-07 1.9683053e-07 1.3071576e-07 4.4697593e-08 -3570.1375 0 Loop time of 2.37681 on 1 procs for 1156 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 = -3570.05393763 -3570.13745909 -3570.13745909 Force two-norm initial, final = 21.4023 3.41466e-10 Force max component initial, final = 19.2718 2.08004e-10 Final line search alpha, max atom move = 1 2.08004e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7299 | 1.7299 | 1.7299 | 0.0 | 72.78 Neigh | 0.33598 | 0.33598 | 0.33598 | 0.0 | 14.14 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 4.25 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.06 Other | | 0.2082 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 754472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754472 -3571.016 -3571.016 -4049.1791 4878.7703 -5111.0943 -11915.213 -3571.016 0 754500 -3571.05 -3571.05 -600.19818 -741.83366 -101.16936 -957.59153 -3571.05 0 754600 -3571.0528 -3571.0528 -4.1207631 20.658871 56.629531 -89.650691 -3571.0528 0 754700 -3571.0528 -3571.0528 -10.887126 -7.4863979 -12.313828 -12.861152 -3571.0528 0 754800 -3571.0528 -3571.0528 -2.7811377 -8.1914498 1.2778722 -1.4298354 -3571.0528 0 754900 -3571.0528 -3571.0528 2.2312742 -1.235186 6.3783121 1.5506964 -3571.0528 0 755000 -3571.0528 -3571.0528 -0.55193245 -0.73282114 1.2588016 -2.1817778 -3571.0528 0 755100 -3571.0528 -3571.0528 -0.039054575 -0.11219223 0.003834153 -0.0088056464 -3571.0528 0 755124 -3571.0528 -3571.0528 -0.031841816 -0.050988162 -0.038726201 -0.0058110842 -3571.0528 0 Loop time of 1.362 on 1 procs for 652 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 = -3571.01602675 -3571.05278908 -3571.05278908 Force two-norm initial, final = 15.1374 6.88328e-05 Force max component initial, final = 12.5939 5.38732e-05 Final line search alpha, max atom move = 1 5.38732e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90965 | 0.90965 | 0.90965 | 0.0 | 66.79 Neigh | 0.2737 | 0.2737 | 0.2737 | 0.0 | 20.10 Comm | 0.05557 | 0.05557 | 0.05557 | 0.0 | 4.08 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1221 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 220 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755124 -3571.1785 -3571.1785 -498.96361 4932.8862 -4515.9244 -1913.8525 -3571.1785 0 755200 -3571.1802 -3571.1802 3.0730817 -14.660279 -127.21999 151.09951 -3571.1802 0 755300 -3571.1802 -3571.1802 0.84741111 0.946519 0.75875384 0.83696048 -3571.1802 0 755400 -3571.1802 -3571.1802 0.56958339 0.44444102 0.42806467 0.83624448 -3571.1802 0 755491 -3571.1802 -3571.1802 -0.020362786 0.04949813 -0.0042983285 -0.10628816 -3571.1802 0 Loop time of 1.1873 on 1 procs for 367 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 = -3571.17854865 -3571.18017732 -3571.18017732 Force two-norm initial, final = 7.37762 0.000295534 Force max component initial, final = 5.21299 0.000112325 Final line search alpha, max atom move = 1 0.000112325 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83747 | 0.83747 | 0.83747 | 0.0 | 70.54 Neigh | 0.21925 | 0.21925 | 0.21925 | 0.0 | 18.47 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 2.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.04 Other | | 0.1024 | | | 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: 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 = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755491 -3570.336 -3570.336 3984.6273 4469.8165 -3436.6234 10920.689 -3570.336 0 755500 -3570.3566 -3570.3566 -4018.9997 -2025.0102 -209.20963 -9822.7794 -3570.3566 0 755600 -3570.3638 -3570.3638 72.711101 56.658282 239.96256 -78.487535 -3570.3638 0 755700 -3570.3639 -3570.3639 -8.1686042 -36.777446 14.83324 -2.5616061 -3570.3639 0 755800 -3570.3639 -3570.3639 -19.49029 -24.490667 -19.801807 -14.178395 -3570.3639 0 755900 -3570.3639 -3570.3639 -0.18731762 0.79266923 -1.389874 0.035251929 -3570.3639 0 756000 -3570.3639 -3570.3639 0.071558512 -0.58772909 -0.3012684 1.103673 -3570.3639 0 756100 -3570.3639 -3570.3639 0.21490771 0.15202748 0.27823198 0.21446365 -3570.3639 0 756200 -3570.3639 -3570.3639 0.0093433876 0.056940988 0.026126283 -0.055037108 -3570.3639 0 756300 -3570.3639 -3570.3639 -0.0056174585 0.02746989 -4.9756167e-05 -0.044272509 -3570.3639 0 756314 -3570.3639 -3570.3639 -0.0040416175 0.005550256 -0.0011990938 -0.016476015 -3570.3639 0 Loop time of 2.1492 on 1 procs for 823 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 = -3570.3359681 -3570.36390468 -3570.36390468 Force two-norm initial, final = 13.4614 2.43264e-05 Force max component initial, final = 11.5406 1.74106e-05 Final line search alpha, max atom move = 1 1.74106e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 68.76 Neigh | 0.32464 | 0.32464 | 0.32464 | 0.0 | 15.11 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 4.89 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.2404 | | | 11.19 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 198 Dangerous builds = 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 : 756314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756314 -3568.5736 -3568.5736 8391.8733 3549.2584 -2183.0703 23809.432 -3568.5736 0 756400 -3568.6955 -3568.6955 86.371703 -0.00093631527 -10.159762 269.27581 -3568.6955 0 756500 -3568.6973 -3568.6973 -5.1831124 21.044597 -57.150251 20.556317 -3568.6973 0 756600 -3568.6973 -3568.6973 -13.78755 -21.010873 1.8586505 -22.210428 -3568.6973 0 756700 -3568.6973 -3568.6973 -5.8666126 -9.4324906 -1.364587 -6.8027602 -3568.6973 0 756800 -3568.6973 -3568.6973 6.8179998 -4.468726 20.60703 4.3156953 -3568.6973 0 756900 -3568.6973 -3568.6973 -0.19713015 -0.093696174 0.039112613 -0.53680689 -3568.6973 0 757000 -3568.6973 -3568.6973 -0.027716217 -0.051950321 -0.039366543 0.0081682132 -3568.6973 0 757100 -3568.6973 -3568.6973 -2.9125995e-06 7.0206384e-06 3.2504483e-06 -1.9008885e-05 -3568.6973 0 757104 -3568.6973 -3568.6973 -7.8202891e-06 -0.00012499959 -7.1678956e-05 0.00017321768 -3568.6973 0 Loop time of 2.35343 on 1 procs for 790 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 = -3568.57355736 -3568.69727721 -3568.69727721 Force two-norm initial, final = 26.671 2.38811e-07 Force max component initial, final = 25.1648 1.83064e-07 Final line search alpha, max atom move = 1 1.83064e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7328 | 1.7328 | 1.7328 | 0.0 | 73.63 Neigh | 0.30912 | 0.30912 | 0.30912 | 0.0 | 13.14 Comm | 0.083644 | 0.083644 | 0.083644 | 0.0 | 3.55 Output | 0.016836 | 0.016836 | 0.016836 | 0.0 | 0.72 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.21 | | | 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: 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 = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757104 -3566.2316 -3566.2316 11655.248 2171.2314 -898.631 33693.144 -3566.2316 0 757200 -3566.464 -3566.464 1.7075088 -284.14475 555.0044 -265.73713 -3566.464 0 757300 -3566.4648 -3566.4648 15.324191 14.366734 7.7949151 23.810923 -3566.4648 0 757400 -3566.4648 -3566.4648 -11.52788 -20.251856 -3.45801 -10.873776 -3566.4648 0 757500 -3566.4648 -3566.4648 -0.49612286 -4.1489532 0.36907217 2.2915125 -3566.4648 0 757600 -3566.4648 -3566.4648 0.1028218 -3.9508279 3.5119611 0.7473322 -3566.4648 0 757700 -3566.4648 -3566.4648 0.72896397 0.798276 1.3172549 0.071361013 -3566.4648 0 757800 -3566.4648 -3566.4648 -0.15878086 -0.094194934 -0.10334991 -0.27879772 -3566.4648 0 757900 -3566.4648 -3566.4648 0.0032613298 0.0077838997 -0.016186315 0.018186405 -3566.4648 0 758000 -3566.4648 -3566.4648 0.00015870734 5.7027954e-05 -1.0566964e-05 0.00042966103 -3566.4648 0 758100 -3566.4648 -3566.4648 4.871944e-05 6.3075321e-05 1.9301874e-05 6.3781126e-05 -3566.4648 0 758200 -3566.4648 -3566.4648 -6.751953e-06 -1.5157216e-05 7.6985424e-07 -5.8684969e-06 -3566.4648 0 758243 -3566.4648 -3566.4648 -1.6287871e-08 -3.5130299e-10 4.690693e-08 -9.5419241e-08 -3566.4648 0 Loop time of 3.4957 on 1 procs for 1139 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 = -3566.23158802 -3566.46484676 -3566.46484676 Force two-norm initial, final = 37.2749 2.45589e-10 Force max component initial, final = 35.6224 1.00874e-10 Final line search alpha, max atom move = 1 1.00874e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5103 | 2.5103 | 2.5103 | 0.0 | 71.81 Neigh | 0.38564 | 0.38564 | 0.38564 | 0.0 | 11.03 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 3.59 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.04 Other | | 0.4728 | | | 13.53 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 = 236 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758243 -3563.6921 -3563.6921 12977.147 507.13145 -35.899675 38460.208 -3563.6921 0 758300 -3563.9806 -3563.9806 45.435417 117.57731 -228.71939 247.44833 -3563.9806 0 758400 -3563.9884 -3563.9884 54.324267 -136.46328 206.98794 92.448142 -3563.9884 0 758500 -3563.9889 -3563.9889 -3.4098031 -0.78549935 36.829327 -46.273237 -3563.9889 0 758600 -3563.9889 -3563.9889 -2.1577761 0.73002004 -6.9639638 -0.2393845 -3563.9889 0 758700 -3563.989 -3563.989 -0.10883361 -0.69247899 1.4832828 -1.1173047 -3563.989 0 758800 -3563.989 -3563.989 0.046011619 0.20876155 -0.29790106 0.22717437 -3563.989 0 758900 -3563.989 -3563.989 -0.15296901 0.3897026 -0.0087143077 -0.83989532 -3563.989 0 759000 -3563.989 -3563.989 -0.013229251 0.051562458 0.07847559 -0.1697258 -3563.989 0 759100 -3563.989 -3563.989 -0.00075289648 -0.0035492558 0.00068984222 0.0006007241 -3563.989 0 759200 -3563.989 -3563.989 -0.00017650926 -0.00033249304 -7.0321076e-05 -0.00012671365 -3563.989 0 759300 -3563.989 -3563.989 -0.00011487303 -0.00014090294 -0.00011216701 -9.1549123e-05 -3563.989 0 759341 -3563.989 -3563.989 -4.2391817e-05 -3.136405e-05 -3.8921527e-05 -5.6889874e-05 -3563.989 0 Loop time of 3.08038 on 1 procs for 1098 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 = -3563.69209246 -3563.98895037 -3563.98895037 Force two-norm initial, final = 42.4652 8.031e-08 Force max component initial, final = 40.6806 6.01696e-08 Final line search alpha, max atom move = 1 6.01696e-08 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 72.52 Neigh | 0.41141 | 0.41141 | 0.41141 | 0.0 | 13.36 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 3.66 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.04 Other | | 0.3207 | | | 10.41 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: 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 = 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 : 759341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759341 -3561.2181 -3561.2181 13197.225 -515.25289 456.54289 39650.385 -3561.2181 0 759400 -3561.5182 -3561.5182 190.68619 96.83668 1090.8993 -615.67741 -3561.5182 0 759500 -3561.524 -3561.524 -29.31177 98.476796 146.01718 -332.42929 -3561.524 0 759600 -3561.5242 -3561.5242 -20.281237 -18.849527 -38.445347 -3.5488385 -3561.5242 0 759700 -3561.5242 -3561.5242 -1.7346005 -0.41886006 -3.9972725 -0.78766892 -3561.5242 0 759800 -3561.5242 -3561.5242 3.4388892 -1.8699509 8.25916 3.9274586 -3561.5242 0 759900 -3561.5242 -3561.5242 -0.22368331 -0.27305919 -0.26340463 -0.13458612 -3561.5242 0 760000 -3561.5242 -3561.5242 0.021772004 0.026661028 0.021451309 0.017203677 -3561.5242 0 760100 -3561.5242 -3561.5242 -0.012548413 0.050751025 -0.0689468 -0.019449464 -3561.5242 0 760200 -3561.5242 -3561.5242 -6.4059723e-05 -0.0002292297 -4.5757429e-07 3.7508102e-05 -3561.5242 0 760300 -3561.5242 -3561.5242 -6.0757884e-06 -2.2865675e-06 -1.9130207e-05 3.1894095e-06 -3561.5242 0 760358 -3561.5242 -3561.5242 -8.4482341e-08 -3.9672846e-08 -1.2922359e-07 -8.4550589e-08 -3561.5242 0 Loop time of 2.03308 on 1 procs for 1017 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 = -3561.21806731 -3561.52420426 -3561.52420426 Force two-norm initial, final = 43.7426 5.06702e-10 Force max component initial, final = 41.9611 1.3682e-10 Final line search alpha, max atom move = 1 1.3682e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4059 | 1.4059 | 1.4059 | 0.0 | 69.15 Neigh | 0.37125 | 0.37125 | 0.37125 | 0.0 | 18.26 Comm | 0.073874 | 0.073874 | 0.073874 | 0.0 | 3.63 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.06 Other | | 0.1807 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 760358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760358 -3558.9481 -3558.9481 12440.575 -1324.4768 773.65988 37872.542 -3558.9481 0 760400 -3559.2128 -3559.2128 -86.173317 912.14614 -945.26908 -225.39701 -3559.2128 0 760500 -3559.2241 -3559.2241 19.462464 -23.215165 16.512298 65.090258 -3559.2241 0 760600 -3559.2241 -3559.2241 18.097114 20.142033 -6.3958857 40.545195 -3559.2241 0 760700 -3559.2242 -3559.2242 -27.392894 -39.946089 -42.994546 0.76195326 -3559.2242 0 760800 -3559.2242 -3559.2242 -7.2038725 6.454286 -10.758488 -17.307415 -3559.2242 0 760900 -3559.2242 -3559.2242 -0.018402361 -0.054637095 0.072940134 -0.073510122 -3559.2242 0 761000 -3559.2242 -3559.2242 0.0071050832 -0.0025940751 0.0067042266 0.017205098 -3559.2242 0 761100 -3559.2242 -3559.2242 0.00041061642 0.00052222527 0.00031228652 0.00039733748 -3559.2242 0 761200 -3559.2242 -3559.2242 -9.2900699e-08 -9.0660158e-08 -1.0337548e-07 -8.4666458e-08 -3559.2242 0 761241 -3559.2242 -3559.2242 -4.5642162e-10 -5.0245052e-09 2.1574945e-08 -1.7919705e-08 -3559.2242 0 Loop time of 1.76869 on 1 procs for 883 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 = -3558.94808143 -3559.22417272 -3559.22417272 Force two-norm initial, final = 41.7799 5.00487e-11 Force max component initial, final = 40.1012 2.28552e-11 Final line search alpha, max atom move = 1 2.28552e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 69.67 Neigh | 0.32007 | 0.32007 | 0.32007 | 0.0 | 18.10 Comm | 0.069064 | 0.069064 | 0.069064 | 0.0 | 3.90 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.06 Other | | 0.1461 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 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 : 761241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761241 -3558.5714 -3558.5714 3258.3835 773.76649 -1014.5832 10015.967 -3558.5714 0 761300 -3558.5914 -3558.5914 -400.16343 71.482134 -781.26605 -490.70637 -3558.5914 0 761400 -3558.592 -3558.592 -12.176316 -19.065384 -12.307608 -5.1559566 -3558.592 0 761500 -3558.592 -3558.592 4.5002963 72.393025 -37.83487 -21.057267 -3558.592 0 761600 -3558.592 -3558.592 -0.98392645 -3.2753701 -1.0612921 1.3848828 -3558.592 0 761700 -3558.592 -3558.592 0.46142332 0.032060672 0.52387284 0.82833644 -3558.592 0 761800 -3558.592 -3558.592 0.0070199303 0.021480796 -0.015672785 0.015251781 -3558.592 0 761900 -3558.592 -3558.592 0.0031360521 -0.0036719346 0.0040577618 0.009022329 -3558.592 0 762000 -3558.592 -3558.592 -2.2359331e-06 8.7741415e-07 -4.4733797e-06 -3.1118339e-06 -3558.592 0 762040 -3558.592 -3558.592 -2.4148654e-08 3.5057893e-07 1.885185e-07 -6.1154339e-07 -3558.592 0 Loop time of 1.61077 on 1 procs for 799 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 = -3558.57143524 -3558.59200228 -3558.59200228 Force two-norm initial, final = 11.1058 9.46702e-10 Force max component initial, final = 10.611 6.47868e-10 Final line search alpha, max atom move = 1 6.47868e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 69.70 Neigh | 0.26151 | 0.26151 | 0.26151 | 0.0 | 16.23 Comm | 0.06308 | 0.06308 | 0.06308 | 0.0 | 3.92 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1624 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 229 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762040 -3556.3079 -3556.3079 11381.857 -1493.8672 530.68091 35108.756 -3556.3079 0 762100 -3556.5327 -3556.5327 -336.22033 -837.67632 1210.5524 -1381.5371 -3556.5327 0 762200 -3556.5395 -3556.5395 -213.10236 -116.61509 -556.31575 33.623757 -3556.5395 0 762300 -3556.5396 -3556.5396 7.5160081 -3.3505075 -31.030918 56.92945 -3556.5396 0 762400 -3556.5396 -3556.5396 -1.0872807 -19.666535 8.8420843 7.5626084 -3556.5396 0 762500 -3556.5396 -3556.5396 0.87114937 -15.244141 10.412676 7.4449136 -3556.5396 0 762600 -3556.5396 -3556.5396 0.48981973 0.72589188 0.40482412 0.33874319 -3556.5396 0 762700 -3556.5396 -3556.5396 -0.28322396 -0.98026017 0.39545441 -0.26486613 -3556.5396 0 762725 -3556.5396 -3556.5396 0.3678709 1.1086094 -0.15076117 0.14576441 -3556.5396 0 Loop time of 1.63398 on 1 procs for 685 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 = -3556.3078551 -3556.5395724 -3556.5395724 Force two-norm initial, final = 38.682 0.00135222 Force max component initial, final = 37.2001 0.00117533 Final line search alpha, max atom move = 1 0.00117533 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 65.94 Neigh | 0.34479 | 0.34479 | 0.34479 | 0.0 | 21.10 Comm | 0.06266 | 0.06266 | 0.06266 | 0.0 | 3.83 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.05 Other | | 0.148 | | | 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: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 289 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 : 762725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762725 -3554.6104 -3554.6104 9576.2174 -1946.9143 628.54711 30047.019 -3554.6104 0 762800 -3554.7809 -3554.7809 -543.50665 1933.8455 -2682.0396 -882.32583 -3554.7809 0 762900 -3554.7835 -3554.7835 11.072804 -11.287407 26.779477 17.726341 -3554.7835 0 763000 -3554.7836 -3554.7836 0.71777809 3.5065547 -4.7361514 3.3829311 -3554.7836 0 763100 -3554.7836 -3554.7836 29.38501 7.5723188 53.37333 27.209382 -3554.7836 0 763200 -3554.7836 -3554.7836 -0.4262206 2.2338523 4.8739891 -8.3865032 -3554.7836 0 763300 -3554.7836 -3554.7836 1.449483 -2.4411361 -1.2995442 8.0891293 -3554.7836 0 763400 -3554.7836 -3554.7836 -0.20242524 -0.483184 -0.036598145 -0.087493584 -3554.7836 0 763500 -3554.7836 -3554.7836 -0.0033549368 -0.0023401221 -0.0040542343 -0.003670454 -3554.7836 0 763600 -3554.7836 -3554.7836 1.2216879e-05 6.0625426e-06 2.113579e-05 9.4523054e-06 -3554.7836 0 763700 -3554.7836 -3554.7836 9.4137329e-09 8.5973069e-08 9.081784e-08 -1.4854971e-07 -3554.7836 0 763800 -3554.7836 -3554.7836 -1.4111726e-07 -1.3385289e-07 -9.4989663e-08 -1.9450923e-07 -3554.7836 0 763828 -3554.7836 -3554.7836 -2.0682856e-08 -2.131352e-08 -1.661141e-08 -2.4123638e-08 -3554.7836 0 Loop time of 2.25719 on 1 procs for 1103 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 = -3554.61041906 -3554.78363148 -3554.78363148 Force two-norm initial, final = 33.1581 7.16116e-11 Force max component initial, final = 31.8531 2.55734e-11 Final line search alpha, max atom move = 1 2.55734e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.591 | 1.591 | 1.591 | 0.0 | 70.48 Neigh | 0.38183 | 0.38183 | 0.38183 | 0.0 | 16.92 Comm | 0.10981 | 0.10981 | 0.10981 | 0.0 | 4.87 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.05 Other | | 0.1732 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 318 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 : 763828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763828 -3553.2009 -3553.2009 7972.9821 -1837.5376 538.61526 25217.868 -3553.2009 0 763900 -3553.3208 -3553.3208 -546.79437 -899.73948 -231.73827 -508.90537 -3553.3208 0 764000 -3553.3237 -3553.3237 4.2902354 1.5261145 -0.62204577 11.966638 -3553.3237 0 764100 -3553.3238 -3553.3238 1.6359227 11.523723 -1.9159481 -4.7000072 -3553.3238 0 764200 -3553.3238 -3553.3238 3.4709773 -9.6493433 17.00135 3.0609257 -3553.3238 0 764300 -3553.3238 -3553.3238 -1.7919569 -2.2868469 -2.7527266 -0.33629731 -3553.3238 0 764400 -3553.3238 -3553.3238 0.29494699 0.16520409 -0.12052486 0.84016176 -3553.3238 0 764500 -3553.3238 -3553.3238 -0.086710664 -0.041021454 -0.11119641 -0.10791413 -3553.3238 0 764600 -3553.3238 -3553.3238 0.0039737114 0.0019511971 0.0072866458 0.0026832912 -3553.3238 0 764700 -3553.3238 -3553.3238 1.7877167e-05 1.3677947e-06 2.9796655e-05 2.2467053e-05 -3553.3238 0 764736 -3553.3238 -3553.3238 -3.9375801e-06 -8.203306e-06 -1.2440688e-06 -2.3653654e-06 -3553.3238 0 Loop time of 1.84547 on 1 procs for 908 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 = -3553.20088168 -3553.3237711 -3553.3237711 Force two-norm initial, final = 27.8314 9.63046e-09 Force max component initial, final = 26.7455 8.70391e-09 Final line search alpha, max atom move = 1 8.70391e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 70.70 Neigh | 0.31476 | 0.31476 | 0.31476 | 0.0 | 17.06 Comm | 0.078875 | 0.078875 | 0.078875 | 0.0 | 4.27 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.1459 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 267 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 : 764736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764736 -3552.0708 -3552.0708 6241.5799 -1816.2797 371.90957 20169.11 -3552.0708 0 764800 -3552.1486 -3552.1486 -106.63789 -61.769217 -99.281718 -158.86273 -3552.1486 0 764900 -3552.151 -3552.151 -21.862576 -22.956271 -19.050328 -23.58113 -3552.151 0 765000 -3552.1511 -3552.1511 -0.77583638 -3.4520863 3.2179993 -2.0934221 -3552.1511 0 765100 -3552.1511 -3552.1511 -2.089664 -2.4351133 -5.6893302 1.8554514 -3552.1511 0 765200 -3552.1511 -3552.1511 -0.46531681 0.025624649 -1.3663617 -0.055213338 -3552.1511 0 765284 -3552.1511 -3552.1511 -0.0048950832 0.0046818768 -0.015334678 -0.0040324483 -3552.1511 0 Loop time of 1.56318 on 1 procs for 548 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 = -3552.07084583 -3552.1510892 -3552.1510892 Force two-norm initial, final = 22.291 3.21979e-05 Force max component initial, final = 21.399 1.62743e-05 Final line search alpha, max atom move = 1 1.62743e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 66.33 Neigh | 0.36713 | 0.36713 | 0.36713 | 0.0 | 23.49 Comm | 0.059053 | 0.059053 | 0.059053 | 0.0 | 3.78 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.03 Other | | 0.09956 | | | 6.37 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: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 216 Dangerous builds = 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 : 765284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765284 -3551.2085 -3551.2085 4817.3417 -1397.2352 347.77973 15501.48 -3551.2085 0 765300 -3551.2493 -3551.2493 2678.6715 6161.7037 1508.1582 366.15261 -3551.2493 0 765400 -3551.256 -3551.256 -65.807174 -1.5360195 -147.28252 -48.602985 -3551.256 0 765500 -3551.2562 -3551.2562 31.947236 15.377162 41.244034 39.220513 -3551.2562 0 765600 -3551.2562 -3551.2562 -13.679279 -22.167239 -9.7288392 -9.1417598 -3551.2562 0 765700 -3551.2562 -3551.2562 -0.48184308 0.87778934 -0.15981024 -2.1635083 -3551.2562 0 765800 -3551.2562 -3551.2562 -0.28411407 0.67941043 -0.79089059 -0.74086204 -3551.2562 0 765900 -3551.2562 -3551.2562 0.028907824 0.1111922 -0.13508726 0.11061854 -3551.2562 0 766000 -3551.2562 -3551.2562 0.34885327 0.34314614 0.3948056 0.30860808 -3551.2562 0 766100 -3551.2562 -3551.2562 0.024100975 0.040215272 0.016495853 0.0155918 -3551.2562 0 766200 -3551.2562 -3551.2562 -1.3075932e-05 8.5277725e-05 -1.8101706e-05 -0.00010640381 -3551.2562 0 766294 -3551.2562 -3551.2562 -3.4894114e-06 -3.6845685e-06 -1.7042705e-06 -5.0793952e-06 -3551.2562 0 Loop time of 1.87473 on 1 procs for 1010 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 = -3551.20848523 -3551.25619215 -3551.25619215 Force two-norm initial, final = 17.1244 9.28788e-09 Force max component initial, final = 16.4518 5.39081e-09 Final line search alpha, max atom move = 1 5.39081e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 74.96 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 12.38 Comm | 0.082553 | 0.082553 | 0.082553 | 0.0 | 4.40 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.05 Other | | 0.1535 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 766294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766294 -3550.6037 -3550.6037 3378.872 -1057.1233 313.14947 10880.59 -3550.6037 0 766300 -3550.619 -3550.619 -593.70379 -526.55429 273.08052 -1527.6376 -3550.619 0 766400 -3550.6274 -3550.6274 3.7414504 -11.756018 -11.531224 34.511593 -3550.6274 0 766500 -3550.6275 -3550.6275 -3.2104419 0.16708575 -2.5245873 -7.2738242 -3550.6275 0 766600 -3550.6276 -3550.6276 -1.5372039 1.179846 -6.4784021 0.68694449 -3550.6276 0 766700 -3550.6276 -3550.6276 1.6187042 -5.7927294 7.7487336 2.9001084 -3550.6276 0 766800 -3550.6276 -3550.6276 -2.9484944 -2.4152584 -2.1988459 -4.231379 -3550.6276 0 766900 -3550.6276 -3550.6276 0.025314707 -0.25549363 0.18855663 0.14288113 -3550.6276 0 767000 -3550.6276 -3550.6276 0.020508854 0.036345076 0.01804626 0.0071352274 -3550.6276 0 767100 -3550.6276 -3550.6276 0.04979815 0.025106783 0.083160513 0.041127153 -3550.6276 0 767200 -3550.6276 -3550.6276 7.7591209e-07 -6.1064663e-06 2.5538999e-05 -1.7104796e-05 -3550.6276 0 767300 -3550.6276 -3550.6276 7.5815963e-07 -3.8074873e-06 6.0200704e-06 6.1895789e-08 -3550.6276 0 767371 -3550.6276 -3550.6276 -5.4030554e-08 -4.9173957e-08 -1.4534282e-08 -9.8383421e-08 -3550.6276 0 Loop time of 1.9562 on 1 procs for 1077 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 = -3550.60374547 -3550.62755119 -3550.62755119 Force two-norm initial, final = 12.0254 2.32956e-10 Force max component initial, final = 11.5505 1.04441e-10 Final line search alpha, max atom move = 1 1.04441e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 74.72 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 12.35 Comm | 0.071294 | 0.071294 | 0.071294 | 0.0 | 3.64 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.06 Other | | 0.1804 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 767371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767371 -3550.2473 -3550.2473 1977.5339 -600.38674 151.89863 6381.0899 -3550.2473 0 767400 -3550.2549 -3550.2549 79.85638 29.322478 17.149847 193.09682 -3550.2549 0 767500 -3550.2556 -3550.2556 -7.1479927 31.297134 -22.651509 -30.089603 -3550.2556 0 767600 -3550.2556 -3550.2556 -19.889834 -29.01204 -1.6731603 -28.984301 -3550.2556 0 767700 -3550.2556 -3550.2556 -22.293605 -16.738082 -35.475924 -14.66681 -3550.2556 0 767800 -3550.2556 -3550.2556 0.13023259 0.023891783 0.022281597 0.34452439 -3550.2556 0 767900 -3550.2556 -3550.2556 0.04045188 0.056092867 0.0085306427 0.05673213 -3550.2556 0 768000 -3550.2556 -3550.2556 0.060431293 0.18390947 0.0091416389 -0.011757235 -3550.2556 0 768100 -3550.2556 -3550.2556 -0.045981583 -0.090860761 -0.013916801 -0.033167186 -3550.2556 0 768200 -3550.2556 -3550.2556 -2.6636648e-05 2.4425218e-06 -6.5634552e-05 -1.6717914e-05 -3550.2556 0 768209 -3550.2556 -3550.2556 -2.5235176e-06 2.2245304e-05 -2.4285444e-05 -5.5304128e-06 -3550.2556 0 Loop time of 2.23231 on 1 procs for 838 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 = -3550.24731704 -3550.25563458 -3550.25563458 Force two-norm initial, final = 7.04881 3.70682e-08 Force max component initial, final = 6.77513 2.57875e-08 Final line search alpha, max atom move = 1 2.57875e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 69.20 Neigh | 0.32532 | 0.32532 | 0.32532 | 0.0 | 14.57 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 2.92 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.2958 | | | 13.25 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: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768209 -3550.1371 -3550.1371 677.95937 -72.995145 50.076409 2056.7968 -3550.1371 0 768300 -3550.138 -3550.138 -67.944865 134.48025 -42.046725 -296.26812 -3550.138 0 768400 -3550.138 -3550.138 -1.174612 0.44570402 -0.58935011 -3.38019 -3550.138 0 768500 -3550.138 -3550.138 1.1378935 -5.2493138 2.702098 5.9608963 -3550.138 0 768600 -3550.138 -3550.138 0.31107074 -1.3832975 -0.17695016 2.4934599 -3550.138 0 768685 -3550.138 -3550.138 -0.079278058 -0.13806668 -0.22326948 0.12350199 -3550.138 0 Loop time of 1.20879 on 1 procs for 476 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 = -3550.13709575 -3550.13796159 -3550.13796159 Force two-norm initial, final = 2.26206 0.000411445 Force max component initial, final = 2.18403 0.000237089 Final line search alpha, max atom move = 1 0.000237089 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83391 | 0.83391 | 0.83391 | 0.0 | 68.99 Neigh | 0.2078 | 0.2078 | 0.2078 | 0.0 | 17.19 Comm | 0.041452 | 0.041452 | 0.041452 | 0.0 | 3.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.05 Other | | 0.1249 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 768685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768685 -3550.2705 -3550.2705 -633.47397 297.59431 -18.293139 -2179.7231 -3550.2705 0 768700 -3550.2714 -3550.2714 44.429855 404.06337 -151.56307 -119.21074 -3550.2714 0 768800 -3550.2716 -3550.2716 -17.391764 -21.062282 -11.752952 -19.360056 -3550.2716 0 768900 -3550.2716 -3550.2716 -7.0166647 -18.72883 0.81315704 -3.1343209 -3550.2716 0 769000 -3550.2716 -3550.2716 0.85921212 0.51362344 0.57603707 1.4879759 -3550.2716 0 769100 -3550.2716 -3550.2716 -0.066686262 -0.052178441 -0.029356549 -0.1185238 -3550.2716 0 769200 -3550.2716 -3550.2716 -0.016428388 -0.014121692 -0.013998782 -0.02116469 -3550.2716 0 769300 -3550.2716 -3550.2716 -0.005793784 -0.010395236 -0.0048626233 -0.0021234922 -3550.2716 0 769400 -3550.2716 -3550.2716 -0.0020178623 0.0042544378 -0.011776282 0.0014682576 -3550.2716 0 769500 -3550.2716 -3550.2716 -5.8944404e-07 -4.8086892e-07 -7.1819125e-07 -5.6927195e-07 -3550.2716 0 769600 -3550.2716 -3550.2716 4.2645591e-08 2.1046886e-07 2.4214974e-08 -1.0674706e-07 -3550.2716 0 769618 -3550.2716 -3550.2716 -4.5063672e-08 -2.724545e-08 -1.1757645e-07 9.6308864e-09 -3550.2716 0 Loop time of 1.84754 on 1 procs for 933 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 = -3550.27054859 -3550.27156665 -3550.27156665 Force two-norm initial, final = 2.41957 1.41812e-10 Force max component initial, final = 2.31465 1.2485e-10 Final line search alpha, max atom move = 1 1.2485e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4143 | 1.4143 | 1.4143 | 0.0 | 76.55 Neigh | 0.1808 | 0.1808 | 0.1808 | 0.0 | 9.79 Comm | 0.06874 | 0.06874 | 0.06874 | 0.0 | 3.72 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.06 Other | | 0.1823 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 769618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769618 -3550.6483 -3550.6483 -1968.1639 582.36693 -144.65734 -6342.2013 -3550.6483 0 769700 -3550.6569 -3550.6569 -106.84176 73.078551 -299.57743 -94.026418 -3550.6569 0 769800 -3550.657 -3550.657 -12.415739 -104.91991 42.845397 24.8273 -3550.657 0 769900 -3550.657 -3550.657 -1.2165688 0.65570284 -3.9688784 -0.33653068 -3550.657 0 770000 -3550.657 -3550.657 6.6200082 4.6950115 8.6345235 6.5304895 -3550.657 0 770100 -3550.657 -3550.657 -0.047054522 0.34234247 -0.10092128 -0.38258476 -3550.657 0 770200 -3550.657 -3550.657 0.0065201023 0.050532148 -0.029946896 -0.0010249453 -3550.657 0 770300 -3550.657 -3550.657 -0.00011044413 0.00026471455 -0.0013424416 0.00074639466 -3550.657 0 770400 -3550.657 -3550.657 4.0771035e-08 6.3786519e-08 9.5770885e-08 -3.7244297e-08 -3550.657 0 770433 -3550.657 -3550.657 3.9065178e-08 1.6657157e-08 -8.345426e-09 1.088838e-07 -3550.657 0 Loop time of 1.7885 on 1 procs for 815 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 = -3550.64832029 -3550.6569906 -3550.6569906 Force two-norm initial, final = 7.00375 1.36582e-10 Force max component initial, final = 6.73455 1.15619e-10 Final line search alpha, max atom move = 1 1.15619e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 76.38 Neigh | 0.21119 | 0.21119 | 0.21119 | 0.0 | 11.81 Comm | 0.054097 | 0.054097 | 0.054097 | 0.0 | 3.02 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.05 Other | | 0.1561 | | | 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: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 160 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770433 -3551.2763 -3551.2763 -3177.4473 1051.6426 -241.83914 -10342.145 -3551.2763 0 770500 -3551.2992 -3551.2992 191.266 204.52651 228.38 140.8915 -3551.2992 0 770600 -3551.2998 -3551.2998 -76.625977 -43.216345 -193.15903 6.4974449 -3551.2998 0 770700 -3551.2999 -3551.2999 -11.078322 8.6150672 -27.659736 -14.190298 -3551.2999 0 770800 -3551.2999 -3551.2999 -1.9845389 -1.2277626 -2.9803067 -1.7455474 -3551.2999 0 770900 -3551.2999 -3551.2999 -1.8455321 -6.2428528 1.0963647 -0.39010818 -3551.2999 0 771000 -3551.2999 -3551.2999 0.11643673 0.11833193 0.065288431 0.16568982 -3551.2999 0 771100 -3551.2999 -3551.2999 0.016559045 -0.1645458 -0.054004913 0.26822785 -3551.2999 0 771200 -3551.2999 -3551.2999 0.0017869614 0.0018814346 -0.0049940247 0.0084734742 -3551.2999 0 771300 -3551.2999 -3551.2999 0.0011154343 0.0027933853 -0.0061905814 0.0067434989 -3551.2999 0 771400 -3551.2999 -3551.2999 3.6805598e-05 2.7985541e-05 8.5505083e-05 -3.0738307e-06 -3551.2999 0 771500 -3551.2999 -3551.2999 -1.5559881e-05 -2.2365559e-05 -1.7799619e-05 -6.5144648e-06 -3551.2999 0 771546 -3551.2999 -3551.2999 6.6989299e-07 2.8988806e-07 1.0535238e-06 6.6626713e-07 -3551.2999 0 Loop time of 1.9408 on 1 procs for 1113 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 = -3551.27625449 -3551.29986341 -3551.29986341 Force two-norm initial, final = 11.4343 1.46844e-09 Force max component initial, final = 10.9808 1.1184e-09 Final line search alpha, max atom move = 1 1.1184e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.473 | 1.473 | 1.473 | 0.0 | 75.90 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 11.25 Comm | 0.072888 | 0.072888 | 0.072888 | 0.0 | 3.76 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.06 Other | | 0.175 | | | 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: 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 = 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 : 771546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771546 -3552.1628 -3552.1628 -4459.4074 1143.5425 -214.44995 -14307.315 -3552.1628 0 771600 -3552.2069 -3552.2069 326.71972 252.80176 528.70966 198.64775 -3552.2069 0 771700 -3552.2088 -3552.2088 57.631277 383.84352 -211.36748 0.41779317 -3552.2088 0 771800 -3552.2089 -3552.2089 -34.398995 -72.871632 0.95649413 -31.281848 -3552.2089 0 771900 -3552.2089 -3552.2089 5.5919193 0.29574884 6.2571134 10.222896 -3552.2089 0 772000 -3552.2089 -3552.2089 -4.8080653 -6.6691706 -3.8460232 -3.9090023 -3552.2089 0 772100 -3552.2089 -3552.2089 0.15078486 0.25498353 0.043141732 0.15422933 -3552.2089 0 772200 -3552.2089 -3552.2089 0.069080255 0.10491482 0.22743736 -0.12511142 -3552.2089 0 772281 -3552.2089 -3552.2089 -0.028055324 0.0077338586 0.059470785 -0.15137062 -3552.2089 0 Loop time of 1.36258 on 1 procs for 735 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 = -3552.16282607 -3552.2089056 -3552.2089056 Force two-norm initial, final = 15.7882 0.000174983 Force max component initial, final = 15.1881 0.000160689 Final line search alpha, max atom move = 1 0.000160689 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92834 | 0.92834 | 0.92834 | 0.0 | 68.13 Neigh | 0.25515 | 0.25515 | 0.25515 | 0.0 | 18.73 Comm | 0.0532 | 0.0532 | 0.0532 | 0.0 | 3.90 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.125 | | | 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: 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 = 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 : 772281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772281 -3553.3179 -3553.3179 -5734.3899 1415.6951 -403.41339 -18215.451 -3553.3179 0 772300 -3553.3822 -3553.3822 -388.66946 -333.47287 -664.97372 -167.5618 -3553.3822 0 772400 -3553.3937 -3553.3937 166.62796 50.315355 315.20612 134.36241 -3553.3937 0 772500 -3553.3942 -3553.3942 33.194848 32.717658 3.0913749 63.775511 -3553.3942 0 772600 -3553.3942 -3553.3942 7.2988732 17.336215 20.512338 -15.951934 -3553.3942 0 772700 -3553.3942 -3553.3942 -0.69365343 -0.80264745 -1.1672512 -0.11106163 -3553.3942 0 772800 -3553.3942 -3553.3942 0.081394907 -0.54094683 0.46561429 0.31951726 -3553.3942 0 772900 -3553.3942 -3553.3942 0.45058282 0.67423371 0.091571693 0.58594305 -3553.3942 0 773000 -3553.3942 -3553.3942 -0.053202289 -0.26891154 0.078222526 0.031082147 -3553.3942 0 773100 -3553.3942 -3553.3942 0.0016074548 -0.00030016155 0.0024582589 0.002664267 -3553.3942 0 773200 -3553.3942 -3553.3942 0.00075751354 0.00070772961 0.00086132687 0.00070348415 -3553.3942 0 773300 -3553.3942 -3553.3942 2.9350646e-06 4.87221e-06 1.7343757e-06 2.1986082e-06 -3553.3942 0 773396 -3553.3942 -3553.3942 4.6871604e-09 7.9216624e-09 -2.8548927e-08 3.4688746e-08 -3553.3942 0 Loop time of 2.0796 on 1 procs for 1115 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 = -3553.31789302 -3553.3941794 -3553.3941794 Force two-norm initial, final = 20.101 7.3649e-11 Force max component initial, final = 19.332 3.6815e-11 Final line search alpha, max atom move = 1 3.6815e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 73.93 Neigh | 0.26772 | 0.26772 | 0.26772 | 0.0 | 12.87 Comm | 0.076623 | 0.076623 | 0.076623 | 0.0 | 3.68 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.06 Other | | 0.1964 | | | 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: 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 = 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 : 773396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773396 -3554.7547 -3554.7547 -6894.6097 1613.2705 -434.78481 -21862.315 -3554.7547 0 773400 -3554.8179 -3554.8179 8176.8591 12248.42 18250.56 -5968.4024 -3554.8179 0 773500 -3554.8662 -3554.8662 217.89513 -263.75489 397.19021 520.25007 -3554.8662 0 773600 -3554.8675 -3554.8675 -11.844903 55.089396 -106.79806 16.173952 -3554.8675 0 773700 -3554.8675 -3554.8675 -1.1942867 -7.5169025 -2.5053626 6.439405 -3554.8675 0 773800 -3554.8675 -3554.8675 -3.0303314 -3.5129851 -0.93838961 -4.6396196 -3554.8675 0 773900 -3554.8675 -3554.8675 1.3062656 4.0856816 -0.31284056 0.1459556 -3554.8675 0 774000 -3554.8675 -3554.8675 -1.4319493 -3.0941285 -0.68144455 -0.52027498 -3554.8675 0 774100 -3554.8675 -3554.8675 3.5746274 3.2495695 4.6063109 2.8680018 -3554.8675 0 774200 -3554.8675 -3554.8675 -0.20081874 1.7623595 -0.26876966 -2.096046 -3554.8675 0 774300 -3554.8675 -3554.8675 -0.029782041 -0.031626981 -0.019272812 -0.03844633 -3554.8675 0 774400 -3554.8675 -3554.8675 -0.00019771198 0.0019200987 -0.0029398698 0.00042663519 -3554.8675 0 774500 -3554.8675 -3554.8675 6.2256721e-06 0.00016013526 -0.00014981883 8.3605859e-06 -3554.8675 0 774600 -3554.8675 -3554.8675 9.8138594e-08 4.7856312e-07 3.1128877e-07 -4.9543611e-07 -3554.8675 0 774651 -3554.8675 -3554.8675 -8.7823618e-08 -1.3539576e-07 -1.5574432e-07 2.7669223e-08 -3554.8675 0 Loop time of 2.38907 on 1 procs for 1255 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 = -3554.75465589 -3554.86754128 -3554.86754128 Force two-norm initial, final = 24.1312 2.956e-10 Force max component initial, final = 23.195 1.65182e-10 Final line search alpha, max atom move = 1 1.65182e-10 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 74.62 Neigh | 0.30645 | 0.30645 | 0.30645 | 0.0 | 12.83 Comm | 0.096843 | 0.096843 | 0.096843 | 0.0 | 4.05 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.06 Other | | 0.2013 | | | 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: 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 = 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 : 774651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774651 -3556.4803 -3556.4803 -8187.4076 1468.4978 -479.25965 -25551.461 -3556.4803 0 774700 -3556.631 -3556.631 -1826.4099 -2390.3344 -290.40155 -2798.4936 -3556.631 0 774800 -3556.637 -3556.637 -79.267265 -74.942709 -152.85939 -9.9996985 -3556.637 0 774900 -3556.637 -3556.637 56.740089 35.693489 7.6269602 126.89982 -3556.637 0 775000 -3556.6371 -3556.6371 -1.1185893 0.86171444 -1.5089573 -2.708525 -3556.6371 0 775100 -3556.6371 -3556.6371 -5.3588867 -1.3522918 -7.1547034 -7.5696649 -3556.6371 0 775200 -3556.6371 -3556.6371 -0.35203953 -0.79676273 1.3424686 -1.6018245 -3556.6371 0 775300 -3556.6371 -3556.6371 -0.08812743 -0.29629559 0.91082977 -0.87891647 -3556.6371 0 775400 -3556.6371 -3556.6371 -0.0016814958 -0.7853415 -0.36125468 1.1415517 -3556.6371 0 775500 -3556.6371 -3556.6371 0.021518063 -0.010673594 -0.0020250783 0.07725286 -3556.6371 0 775600 -3556.6371 -3556.6371 0.004875204 0.00047397321 -0.0065863061 0.020737945 -3556.6371 0 775700 -3556.6371 -3556.6371 0.0014004938 -0.0037896139 0.00021357206 0.0077775231 -3556.6371 0 775800 -3556.6371 -3556.6371 1.3803212e-05 1.9111521e-05 5.2364843e-05 -3.0066728e-05 -3556.6371 0 775860 -3556.6371 -3556.6371 6.2883759e-11 -1.0974147e-06 1.1963013e-06 -9.869796e-08 -3556.6371 0 Loop time of 2.81898 on 1 procs for 1209 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 = -3556.48033478 -3556.63705447 -3556.63705447 Force two-norm initial, final = 28.1733 2.80192e-09 Force max component initial, final = 27.0988 1.26824e-09 Final line search alpha, max atom move = 1 1.26824e-09 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 72.74 Neigh | 0.3606 | 0.3606 | 0.3606 | 0.0 | 12.79 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 4.13 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.05 Other | | 0.2898 | | | 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: 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 = 269 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 : 775860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775860 -3558.4959 -3558.4959 -9356.2346 1218.5398 -470.29044 -28816.953 -3558.4959 0 775900 -3558.6879 -3558.6879 -362.06169 -4433.3722 192.98937 3154.1978 -3558.6879 0 776000 -3558.7002 -3558.7002 -148.91064 -386.37967 84.805884 -145.15814 -3558.7002 0 776100 -3558.7003 -3558.7003 -6.0609524 -10.395297 -11.31793 3.5303697 -3558.7003 0 776200 -3558.7003 -3558.7003 -3.0682812 3.9224022 -6.6641557 -6.46309 -3558.7003 0 776300 -3558.7003 -3558.7003 0.51197444 2.5261671 0.6627709 -1.6530147 -3558.7003 0 776400 -3558.7003 -3558.7003 0.00086212861 0.023942474 0.065711409 -0.087067496 -3558.7003 0 776414 -3558.7003 -3558.7003 0.10588584 0.18206866 0.13172996 0.0038589028 -3558.7003 0 Loop time of 2.21324 on 1 procs for 554 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.49594006 -3558.7002988 -3558.7002988 Force two-norm initial, final = 31.76 0.000275041 Force max component initial, final = 30.5483 0.000192895 Final line search alpha, max atom move = 1 0.000192895 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 61.82 Neigh | 0.56971 | 0.56971 | 0.56971 | 0.0 | 25.74 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 5.15 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.1605 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 776414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776414 -3560.7843 -3560.7843 -10324.975 881.61473 -405.67625 -31450.864 -3560.7843 0 776500 -3561.0273 -3561.0273 114.28941 -2093.9727 931.71152 1505.1294 -3561.0273 0 776600 -3561.0336 -3561.0336 -254.961 -397.77768 -220.04489 -147.06042 -3561.0336 0 776700 -3561.0337 -3561.0337 -22.083353 -19.178262 -17.957939 -29.113859 -3561.0337 0 776800 -3561.0337 -3561.0337 -3.2069868 -8.4787441 4.1394005 -5.2816168 -3561.0337 0 776900 -3561.0337 -3561.0337 0.25586211 -0.67915625 0.69016329 0.7565793 -3561.0337 0 777000 -3561.0337 -3561.0337 0.067996779 0.060159167 0.048516124 0.095315047 -3561.0337 0 777100 -3561.0337 -3561.0337 0.02698821 0.1241188 0.032789598 -0.075943767 -3561.0337 0 777200 -3561.0337 -3561.0337 0.016910441 0.018406357 0.0090849955 0.023239972 -3561.0337 0 777300 -3561.0337 -3561.0337 0.00040052278 -0.0024680719 -0.0019545539 0.0056241941 -3561.0337 0 777400 -3561.0337 -3561.0337 0.011185717 0.012637332 0.0093911623 0.011528656 -3561.0337 0 777500 -3561.0337 -3561.0337 0.00015062802 4.6651029e-05 0.00025131831 0.00015391472 -3561.0337 0 777600 -3561.0337 -3561.0337 -4.3675463e-07 -2.8472969e-07 -6.5747109e-07 -3.6806311e-07 -3561.0337 0 777683 -3561.0337 -3561.0337 3.6661625e-08 2.5464256e-08 -6.2575029e-08 1.4709565e-07 -3561.0337 0 Loop time of 2.90167 on 1 procs for 1269 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 = -3560.78434787 -3561.03369139 -3561.03369139 Force two-norm initial, final = 34.6628 1.85385e-10 Force max component initial, final = 33.3235 1.5586e-10 Final line search alpha, max atom move = 1 1.5586e-10 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0412 | 2.0412 | 2.0412 | 0.0 | 70.35 Neigh | 0.4603 | 0.4603 | 0.4603 | 0.0 | 15.86 Comm | 0.12233 | 0.12233 | 0.12233 | 0.0 | 4.22 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.05 Other | | 0.2759 | | | 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: 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 = 293 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 : 777683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777683 -3563.2857 -3563.2857 -11013.524 276.48918 -256.47562 -33060.587 -3563.2857 0 777700 -3563.5213 -3563.5213 -3706.2508 -5938.3827 1187.1101 -6367.4799 -3563.5213 0 777800 -3563.5652 -3563.5652 -949.71467 70.367715 -1670.7982 -1248.7136 -3563.5652 0 777900 -3563.5661 -3563.5661 -238.58763 -308.69048 8.4147297 -415.48714 -3563.5661 0 778000 -3563.5662 -3563.5662 -24.278094 30.276645 -58.819791 -44.291137 -3563.5662 0 778100 -3563.5662 -3563.5662 -0.27390779 -1.324372 0.44954086 0.053107813 -3563.5662 0 778200 -3563.5662 -3563.5662 0.87546706 0.56703717 0.96427604 1.095088 -3563.5662 0 778300 -3563.5662 -3563.5662 0.012071513 0.055152701 -0.01940667 0.00046850701 -3563.5662 0 778400 -3563.5662 -3563.5662 -1.3415493e-05 0.00023334521 0.00025651687 -0.00053010856 -3563.5662 0 778500 -3563.5662 -3563.5662 -5.6638624e-06 -5.1234194e-06 -7.0660237e-06 -4.8021442e-06 -3563.5662 0 778600 -3563.5662 -3563.5662 5.5649224e-09 1.6532133e-08 1.6674088e-08 -1.6511454e-08 -3563.5662 0 778612 -3563.5662 -3563.5662 -5.1738302e-08 -2.6926391e-07 1.6092347e-07 -4.6874466e-08 -3563.5662 0 Loop time of 2.19025 on 1 procs for 929 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 = -3563.28569622 -3563.56624636 -3563.56624636 Force two-norm initial, final = 36.4434 3.37055e-10 Force max component initial, final = 35.01 2.84949e-10 Final line search alpha, max atom move = 1 2.84949e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5734 | 1.5734 | 1.5734 | 0.0 | 71.84 Neigh | 0.34891 | 0.34891 | 0.34891 | 0.0 | 15.93 Comm | 0.079866 | 0.079866 | 0.079866 | 0.0 | 3.65 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.05 Other | | 0.1866 | | | 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: 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 = 273 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 : 778612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778612 -3565.8757 -3565.8757 -11127.593 -756.0095 312.08114 -32938.851 -3565.8757 0 778700 -3566.1546 -3566.1546 -503.9174 -605.76999 -650.72115 -255.26106 -3566.1546 0 778800 -3566.1591 -3566.1591 -107.08056 -116.56341 485.05857 -689.73683 -3566.1591 0 778900 -3566.1593 -3566.1593 15.762144 4.8411818 23.378115 19.067136 -3566.1593 0 779000 -3566.1594 -3566.1594 -24.600528 -49.531326 -10.961918 -13.30834 -3566.1594 0 779100 -3566.1594 -3566.1594 8.0608765 14.271902 -0.52048345 10.431211 -3566.1594 0 779200 -3566.1594 -3566.1594 0.58597117 0.83556443 0.86467539 0.057673686 -3566.1594 0 779300 -3566.1594 -3566.1594 -0.035246379 0.13453182 -0.19239889 -0.047872063 -3566.1594 0 779400 -3566.1594 -3566.1594 0.0011382772 0.0032690773 0.0045699184 -0.0044241641 -3566.1594 0 779436 -3566.1594 -3566.1594 0.00033824959 0.00034611011 0.00036410929 0.00030452938 -3566.1594 0 Loop time of 1.8792 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.87566992 -3566.15936249 -3566.15936249 Force two-norm initial, final = 36.3414 8.37005e-07 Force max component initial, final = 34.8616 3.85169e-07 Final line search alpha, max atom move = 1 3.85169e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 66.33 Neigh | 0.39068 | 0.39068 | 0.39068 | 0.0 | 20.79 Comm | 0.075244 | 0.075244 | 0.075244 | 0.0 | 4.00 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.06 Other | | 0.1655 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 307 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 : 779436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779436 -3568.3419 -3568.3419 -10425.754 -2044.4624 1009.4792 -30242.28 -3568.3419 0 779500 -3568.5771 -3568.5771 -1433.33 -3892.1067 1364.2063 -1772.0894 -3568.5771 0 779600 -3568.584 -3568.584 -74.578871 -152.97033 -144.80135 74.035073 -3568.584 0 779700 -3568.5841 -3568.5841 4.7511986 19.943242 -19.712513 14.022867 -3568.5841 0 779800 -3568.5841 -3568.5841 -10.838968 -8.252638 -5.7350656 -18.529201 -3568.5841 0 779900 -3568.5841 -3568.5841 -4.1986807 6.1219379 -7.996407 -10.721573 -3568.5841 0 780000 -3568.5841 -3568.5841 -0.0031622953 1.398081 0.26025297 -1.6678209 -3568.5841 0 780100 -3568.5841 -3568.5841 -0.02065801 -0.11962093 -0.074138282 0.13178518 -3568.5841 0 780200 -3568.5841 -3568.5841 0.0023732565 0.0010195227 0.0026415849 0.003458662 -3568.5841 0 780300 -3568.5841 -3568.5841 -2.6951098e-06 2.3167777e-05 -4.8344661e-05 1.7091555e-05 -3568.5841 0 780384 -3568.5841 -3568.5841 -6.3736292e-07 3.5386514e-06 -3.1120285e-06 -2.3387117e-06 -3568.5841 0 Loop time of 2.2071 on 1 procs for 948 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 = -3568.34188483 -3568.58413909 -3568.58413909 Force two-norm initial, final = 33.4683 7.4799e-09 Force max component initial, final = 31.9901 3.74096e-09 Final line search alpha, max atom move = 1 3.74096e-09 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 | 67.97 Neigh | 0.42234 | 0.42234 | 0.42234 | 0.0 | 19.14 Comm | 0.08636 | 0.08636 | 0.08636 | 0.0 | 3.91 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.05 Other | | 0.1968 | | | 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: 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 = 316 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780384 -3570.3734 -3570.3734 -8506.067 -3525.0466 2111.6612 -24104.815 -3570.3734 0 780400 -3570.502 -3570.502 -109.47686 -470.45012 -515.13508 657.15461 -3570.502 0 780500 -3570.5256 -3570.5256 -56.378221 -30.372169 -45.067285 -93.695207 -3570.5256 0 780600 -3570.5259 -3570.5259 -40.235285 -23.689568 -10.187073 -86.829213 -3570.5259 0 780700 -3570.5259 -3570.5259 -13.82195 6.0945867 -18.4498 -29.110638 -3570.5259 0 780800 -3570.5259 -3570.5259 -1.4633129 3.0391509 -6.8856483 -0.54344132 -3570.5259 0 780900 -3570.5259 -3570.5259 -1.7649008 -1.9491445 -1.4321816 -1.9133763 -3570.5259 0 780951 -3570.5259 -3570.5259 -0.92914979 -1.10051 -0.91332639 -0.773613 -3570.5259 0 Loop time of 1.42589 on 1 procs for 567 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 = -3570.37335405 -3570.52590792 -3570.52590792 Force two-norm initial, final = 26.9783 0.0017367 Force max component initial, final = 25.4854 0.00116306 Final line search alpha, max atom move = 1 0.00116306 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92527 | 0.92527 | 0.92527 | 0.0 | 64.89 Neigh | 0.32561 | 0.32561 | 0.32561 | 0.0 | 22.84 Comm | 0.056483 | 0.056483 | 0.056483 | 0.0 | 3.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.1176 | | | 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: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 254 Dangerous builds = 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 : 780951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780951 -3571.6172 -3571.6172 -5126.9889 -4752.5301 3663.0879 -14291.524 -3571.6172 0 781000 -3571.668 -3571.668 -55.586237 -214.80927 -87.907057 135.95762 -3571.668 0 781100 -3571.67 -3571.67 47.163821 66.120862 1.7145535 73.656048 -3571.67 0 781200 -3571.6701 -3571.6701 17.575554 -15.704627 17.441692 50.989598 -3571.6701 0 781300 -3571.6701 -3571.6701 -9.6309841 -0.093169833 3.4857792 -32.285562 -3571.6701 0 781400 -3571.6701 -3571.6701 5.1101023 11.414205 -5.242898 9.1589996 -3571.6701 0 781500 -3571.6701 -3571.6701 -0.5776158 -1.3345917 -0.52655797 0.12830226 -3571.6701 0 781600 -3571.6701 -3571.6701 -0.11911144 -0.29864468 0.030268551 -0.088958179 -3571.6701 0 781700 -3571.6701 -3571.6701 -0.05831636 -0.083150174 -0.032034944 -0.059763963 -3571.6701 0 781800 -3571.6701 -3571.6701 -0.00040407258 -0.00056308688 -0.00032170046 -0.00032743039 -3571.6701 0 781900 -3571.6701 -3571.6701 -0.00013518622 -0.00017678805 -0.00026281948 3.4048872e-05 -3571.6701 0 782000 -3571.6701 -3571.6701 2.581906e-07 6.8794977e-07 2.0260223e-07 -1.1598021e-07 -3571.6701 0 Loop time of 2.59086 on 1 procs for 1049 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 = -3571.61720037 -3571.67009086 -3571.67009086 Force two-norm initial, final = 17.0248 2.35806e-09 Force max component initial, final = 15.1045 7.26966e-10 Final line search alpha, max atom move = 1 7.26966e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 73.30 Neigh | 0.34099 | 0.34099 | 0.34099 | 0.0 | 13.16 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 3.88 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.05 Other | | 0.2488 | | | 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 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 : 782000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782000 -3571.8659 -3571.8659 -925.03517 -5771.6399 5229.2389 -2232.7045 -3571.8659 0 782100 -3571.8681 -3571.8681 17.627753 21.327723 12.675215 18.880322 -3571.8681 0 782200 -3571.8681 -3571.8681 -33.664564 10.885056 -69.072347 -42.806399 -3571.8681 0 782300 -3571.8681 -3571.8681 1.3148973 2.4823002 2.0944787 -0.63208695 -3571.8681 0 782400 -3571.8681 -3571.8681 0.83646929 1.404879 0.88466601 0.21986284 -3571.8681 0 782500 -3571.8681 -3571.8681 -0.24019699 -0.82464281 0.17001745 -0.065965628 -3571.8681 0 782600 -3571.8681 -3571.8681 -0.028551302 0.025352763 -0.019918477 -0.09108819 -3571.8681 0 782700 -3571.8681 -3571.8681 -0.011864289 -0.011851147 -0.017428337 -0.0063133837 -3571.8681 0 782800 -3571.8681 -3571.8681 7.5219847e-05 0.00040134601 0.00046970151 -0.00064538798 -3571.8681 0 782900 -3571.8681 -3571.8681 3.7779477e-05 4.8884749e-05 4.7551872e-05 1.690181e-05 -3571.8681 0 783000 -3571.8681 -3571.8681 -1.9999855e-07 -3.6008281e-07 -9.9009964e-08 -1.4090288e-07 -3571.8681 0 783028 -3571.8681 -3571.8681 8.3900342e-08 1.1597438e-07 8.4487588e-08 5.1239056e-08 -3571.8681 0 Loop time of 2.29129 on 1 procs for 1028 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 = -3571.86591429 -3571.8681015 -3571.8681015 Force two-norm initial, final = 8.59495 1.96691e-10 Force max component initial, final = 6.09862 1.22559e-10 Final line search alpha, max atom move = 1 1.22559e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7681 | 1.7681 | 1.7681 | 0.0 | 77.17 Neigh | 0.20533 | 0.20533 | 0.20533 | 0.0 | 8.96 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 3.43 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.05 Other | | 0.2379 | | | 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 162 Dangerous builds = 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 : 783028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783028 -3571.1962 -3571.1962 2890.6389 -6360.8654 6150.4725 8882.3096 -3571.1962 0 783100 -3571.2158 -3571.2158 210.32741 57.0284 333.79305 240.16077 -3571.2158 0 783200 -3571.2163 -3571.2163 -6.6002645 -9.3989095 4.485678 -14.887562 -3571.2163 0 783300 -3571.2163 -3571.2163 0.21875082 0.1082486 4.564317 -4.0163131 -3571.2163 0 783400 -3571.2163 -3571.2163 -0.2433228 -0.41249292 0.03601644 -0.35349191 -3571.2163 0 783500 -3571.2163 -3571.2163 -0.1595932 0.083841716 -0.17731227 -0.38530903 -3571.2163 0 783600 -3571.2163 -3571.2163 -0.020679636 -0.049411494 9.8405201e-05 -0.012725819 -3571.2163 0 783700 -3571.2163 -3571.2163 -0.064909778 -0.1728658 -0.085184134 0.063320603 -3571.2163 0 783800 -3571.2163 -3571.2163 -1.4336172e-05 -9.2376396e-05 -0.00010268156 0.00015204944 -3571.2163 0 783900 -3571.2163 -3571.2163 1.5951775e-07 9.9537166e-07 5.9680534e-07 -1.1136238e-06 -3571.2163 0 783958 -3571.2163 -3571.2163 -9.6095861e-07 -2.7210334e-06 -4.6029986e-07 2.9845739e-07 -3571.2163 0 Loop time of 2.24806 on 1 procs for 930 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 = -3571.19619554 -3571.21634897 -3571.21634897 Force two-norm initial, final = 13.5675 2.94073e-09 Force max component initial, final = 9.38519 2.876e-09 Final line search alpha, max atom move = 1 2.876e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 72.05 Neigh | 0.34594 | 0.34594 | 0.34594 | 0.0 | 15.39 Comm | 0.083321 | 0.083321 | 0.083321 | 0.0 | 3.71 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.05 Other | | 0.1976 | | | 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: 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 = 224 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 : 783958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783958 -3569.9239 -3569.9239 5868.3791 -5926.2093 6581.3836 16949.963 -3569.9239 0 784000 -3569.9875 -3569.9875 584.42812 1956.8465 20.66038 -224.22249 -3569.9875 0 784100 -3569.9912 -3569.9912 -216.14466 -179.5701 -321.99716 -146.86673 -3569.9912 0 784200 -3569.9913 -3569.9913 0.72820141 11.514116 2.1138743 -11.443386 -3569.9913 0 784300 -3569.9913 -3569.9913 1.1770741 6.5685191 -7.285466 4.2481692 -3569.9913 0 784400 -3569.9913 -3569.9913 -0.11462649 0.13277454 2.4099728 -2.8866268 -3569.9913 0 784500 -3569.9913 -3569.9913 -0.061400695 -0.16354164 0.24610006 -0.2667605 -3569.9913 0 784600 -3569.9913 -3569.9913 -0.15797411 0.22143154 -0.34577317 -0.34958069 -3569.9913 0 784700 -3569.9913 -3569.9913 -0.00012457001 0.016598796 -0.0013528827 -0.015619623 -3569.9913 0 784708 -3569.9913 -3569.9913 0.010228525 0.0093762989 0.011015729 0.010293547 -3569.9913 0 Loop time of 1.82981 on 1 procs for 750 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 = -3569.92394206 -3569.99125752 -3569.99125752 Force two-norm initial, final = 20.9652 2.68841e-05 Force max component initial, final = 17.9116 1.16417e-05 Final line search alpha, max atom move = 1 1.16417e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 68.45 Neigh | 0.35116 | 0.35116 | 0.35116 | 0.0 | 19.19 Comm | 0.071836 | 0.071836 | 0.071836 | 0.0 | 3.93 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.05 Other | | 0.1533 | | | 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: 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 = 196 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 : 784708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784708 -3568.4029 -3568.4029 7519.8257 -5334.6187 6347.5673 21546.529 -3568.4029 0 784800 -3568.5027 -3568.5027 -431.57798 60.338138 -0.52195156 -1354.5501 -3568.5027 0 784900 -3568.5037 -3568.5037 -49.464815 -91.174646 -79.521946 22.302148 -3568.5037 0 785000 -3568.5037 -3568.5037 6.06965 -3.7402082 4.3786024 17.570556 -3568.5037 0 785100 -3568.5037 -3568.5037 0.58253862 -3.8326711 4.2005405 1.3797465 -3568.5037 0 785200 -3568.5037 -3568.5037 -0.13945283 -0.35093972 -0.015797397 -0.051621358 -3568.5037 0 785300 -3568.5037 -3568.5037 0.29286232 0.30967922 -0.12250236 0.6914101 -3568.5037 0 785400 -3568.5037 -3568.5037 -0.0095764175 0.13620754 -0.045272073 -0.11966472 -3568.5037 0 785500 -3568.5037 -3568.5037 0.011294615 0.0083312626 0.012976316 0.012576267 -3568.5037 0 785600 -3568.5037 -3568.5037 5.9134275e-06 -1.0043681e-05 2.9405462e-05 -1.6214987e-06 -3568.5037 0 785700 -3568.5037 -3568.5037 6.0506381e-08 -1.3775371e-08 1.7426725e-07 2.1027269e-08 -3568.5037 0 785722 -3568.5037 -3568.5037 -8.1634237e-08 -4.03388e-08 -1.0323535e-07 -1.0132856e-07 -3568.5037 0 Loop time of 2.26249 on 1 procs for 1014 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 = -3568.40294889 -3568.50367855 -3568.50367855 Force two-norm initial, final = 25.3523 2.16102e-10 Force max component initial, final = 22.7741 1.09137e-10 Final line search alpha, max atom move = 1 1.09137e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6321 | 1.6321 | 1.6321 | 0.0 | 72.14 Neigh | 0.30799 | 0.30799 | 0.30799 | 0.0 | 13.61 Comm | 0.082886 | 0.082886 | 0.082886 | 0.0 | 3.66 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.06 Other | | 0.238 | | | 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: 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 = 241 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785722 -3566.8883 -3566.8883 7623.8925 -4662.5144 5617.9966 21916.195 -3566.8883 0 785800 -3566.9901 -3566.9901 -206.72812 -238.61986 -175.37541 -206.18909 -3566.9901 0 785900 -3566.9929 -3566.9929 9.3022667 25.657703 23.737215 -21.488118 -3566.9929 0 786000 -3566.9929 -3566.9929 3.141785 -11.431527 -50.516766 71.373648 -3566.9929 0 786100 -3566.9929 -3566.9929 3.4939849 2.4148689 4.1351794 3.9319065 -3566.9929 0 786200 -3566.9929 -3566.9929 -2.1431984 -0.9531604 -2.3660877 -3.110347 -3566.9929 0 786300 -3566.9929 -3566.9929 -0.030237429 -0.049688706 -0.082647477 0.041623896 -3566.9929 0 786400 -3566.9929 -3566.9929 0.0096096974 0.0185502 0.022678808 -0.012399916 -3566.9929 0 786500 -3566.9929 -3566.9929 5.0655593e-06 2.2596585e-05 1.5217256e-05 -2.2617163e-05 -3566.9929 0 786598 -3566.9929 -3566.9929 1.7709485e-08 2.3974306e-09 2.0826475e-08 2.990455e-08 -3566.9929 0 Loop time of 2.09166 on 1 procs for 876 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 = -3566.88830133 -3566.9929022 -3566.9929022 Force two-norm initial, final = 25.4078 6.10603e-11 Force max component initial, final = 23.1715 3.16158e-11 Final line search alpha, max atom move = 1 3.16158e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 68.22 Neigh | 0.3643 | 0.3643 | 0.3643 | 0.0 | 17.42 Comm | 0.096763 | 0.096763 | 0.096763 | 0.0 | 4.63 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.05 Other | | 0.2023 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 255 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786598 -3565.5293 -3565.5293 6933.4485 -3930.4163 4713.8555 20016.906 -3565.5293 0 786600 -3565.5354 -3565.5354 504.58869 3324.541 1675.0827 -3485.8576 -3565.5354 0 786700 -3565.6155 -3565.6155 -14.64535 -88.071017 -3.2437684 47.378735 -3565.6155 0 786800 -3565.6159 -3565.6159 8.4057372 22.943502 -43.723892 45.997601 -3565.6159 0 786900 -3565.6159 -3565.6159 -2.8315366 2.3047605 -6.3720719 -4.4272983 -3565.6159 0 787000 -3565.6159 -3565.6159 2.6286363 2.2789583 0.79234206 4.8146084 -3565.6159 0 787100 -3565.6159 -3565.6159 0.60644392 -1.0855389 2.2075504 0.69732021 -3565.6159 0 787200 -3565.6159 -3565.6159 0.35236653 1.4476711 -0.73804909 0.34747758 -3565.6159 0 787300 -3565.6159 -3565.6159 0.18772621 0.33721559 0.21234985 0.013613183 -3565.6159 0 787400 -3565.6159 -3565.6159 0.089474119 0.086820002 -0.0050312077 0.18663356 -3565.6159 0 787484 -3565.6159 -3565.6159 -0.017668806 0.22955552 0.026638874 -0.30920081 -3565.6159 0 Loop time of 2.01859 on 1 procs for 886 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.52932884 -3565.61588937 -3565.61588937 Force two-norm initial, final = 23.0425 0.000507839 Force max component initial, final = 21.17 0.000326999 Final line search alpha, max atom move = 1 0.000326999 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 69.44 Neigh | 0.36017 | 0.36017 | 0.36017 | 0.0 | 17.84 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 3.72 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.06 Other | | 0.1803 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 235 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787484 -3564.3989 -3564.3989 5922.6666 -3013.5106 3807.1839 16974.327 -3564.3989 0 787500 -3564.4504 -3564.4504 3320.5805 3550.4765 616.73817 5794.5268 -3564.4504 0 787600 -3564.4605 -3564.4605 22.672236 2.7881366 -10.935197 76.163768 -3564.4605 0 787700 -3564.4606 -3564.4606 16.240736 4.7854765 29.717089 14.219642 -3564.4606 0 787800 -3564.4606 -3564.4606 -20.580855 -9.500282 -34.190781 -18.051502 -3564.4606 0 787900 -3564.4606 -3564.4606 0.22164411 0.17479688 -0.59641472 1.0865502 -3564.4606 0 788000 -3564.4606 -3564.4606 0.060866883 0.26249989 -0.21281894 0.1329197 -3564.4606 0 788100 -3564.4606 -3564.4606 -0.048432962 -0.17842333 -0.16809533 0.20121977 -3564.4606 0 788200 -3564.4606 -3564.4606 0.19069678 0.34564934 0.32436062 -0.09791963 -3564.4606 0 788300 -3564.4606 -3564.4606 0.0012870315 -0.0015840886 -0.0011748129 0.006619996 -3564.4606 0 788400 -3564.4606 -3564.4606 0.0001200071 9.2506572e-05 0.0001333931 0.00013412164 -3564.4606 0 788500 -3564.4606 -3564.4606 1.2943955e-05 1.5598382e-05 1.2666596e-05 1.0566887e-05 -3564.4606 0 788534 -3564.4606 -3564.4606 9.9964142e-06 1.1043605e-05 1.1577545e-05 7.3680925e-06 -3564.4606 0 Loop time of 2.35708 on 1 procs for 1050 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 = -3564.39894763 -3564.46061631 -3564.46061631 Force two-norm initial, final = 19.423 1.86775e-08 Force max component initial, final = 17.9572 1.22505e-08 Final line search alpha, max atom move = 1 1.22505e-08 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7137 | 1.7137 | 1.7137 | 0.0 | 72.71 Neigh | 0.31895 | 0.31895 | 0.31895 | 0.0 | 13.53 Comm | 0.085407 | 0.085407 | 0.085407 | 0.0 | 3.62 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.05 Other | | 0.2374 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 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 : 788534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788534 -3563.5389 -3563.5389 4568.3304 -2242.1779 2850.9504 13096.219 -3563.5389 0 788600 -3563.5741 -3563.5741 889.96383 -229.31994 1820.0753 1079.1361 -3563.5741 0 788700 -3563.5755 -3563.5755 52.753517 86.932644 50.44574 20.882168 -3563.5755 0 788800 -3563.5755 -3563.5755 -4.537709 -19.459672 5.2241545 0.6223904 -3563.5755 0 788890 -3563.5755 -3563.5755 -0.63589915 -0.40989967 -1.1899938 -0.30780396 -3563.5755 0 Loop time of 0.961528 on 1 procs for 356 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 = -3563.53892931 -3563.57553554 -3563.57553554 Force two-norm initial, final = 14.9419 0.00194679 Force max component initial, final = 13.8579 0.00125942 Final line search alpha, max atom move = 1 0.00125942 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59794 | 0.59794 | 0.59794 | 0.0 | 62.19 Neigh | 0.25463 | 0.25463 | 0.25463 | 0.0 | 26.48 Comm | 0.035911 | 0.035911 | 0.035911 | 0.0 | 3.73 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.05 Other | | 0.07252 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788890 -3562.9663 -3562.9663 2962.8837 -1628.7072 1852.9945 8664.3639 -3562.9663 0 788900 -3562.9791 -3562.9791 3113.6973 4224.1438 2504.6697 2612.2786 -3562.9791 0 789000 -3562.9826 -3562.9826 -2.283776 -22.751437 9.5112372 6.3888718 -3562.9826 0 789100 -3562.9827 -3562.9827 3.2023362 5.0578103 13.1893 -8.6401014 -3562.9827 0 789200 -3562.9827 -3562.9827 0.67980186 -4.0940709 -6.0333332 12.16681 -3562.9827 0 789300 -3562.9827 -3562.9827 -0.13370458 -1.2209387 0.19194121 0.62788375 -3562.9827 0 789400 -3562.9827 -3562.9827 -0.01345282 -0.0053041895 -0.017487813 -0.017566457 -3562.9827 0 789500 -3562.9827 -3562.9827 -0.0055946068 -0.0062763266 0.0017356794 -0.012243173 -3562.9827 0 789600 -3562.9827 -3562.9827 -4.7868575e-05 2.1065944e-05 -0.00012294284 -4.1728831e-05 -3562.9827 0 789700 -3562.9827 -3562.9827 -8.9141131e-08 -3.8354951e-08 -1.5049292e-07 -7.8575518e-08 -3562.9827 0 789800 -3562.9827 -3562.9827 2.416929e-07 2.1125713e-07 9.8916059e-08 4.1490551e-07 -3562.9827 0 789814 -3562.9827 -3562.9827 -7.8990835e-08 -6.7405608e-08 -7.8213951e-08 -9.1352946e-08 -3562.9827 0 Loop time of 2.00433 on 1 procs for 924 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 = -3562.96628783 -3562.98268212 -3562.98268212 Force two-norm initial, final = 9.90823 1.99851e-10 Force max component initial, final = 9.17008 9.66839e-11 Final line search alpha, max atom move = 1 9.66839e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 71.25 Neigh | 0.30304 | 0.30304 | 0.30304 | 0.0 | 15.12 Comm | 0.077697 | 0.077697 | 0.077697 | 0.0 | 3.88 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.06 Other | | 0.1941 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 789814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789814 -3562.6883 -3562.6883 1488.8622 -687.97863 879.39647 4275.1687 -3562.6883 0 789900 -3562.6923 -3562.6923 -126.38783 -281.14975 -66.155455 -31.858288 -3562.6923 0 790000 -3562.6924 -3562.6924 -12.876481 -9.8983072 -10.32134 -18.409797 -3562.6924 0 790100 -3562.6924 -3562.6924 -0.66828617 0.82970411 -2.6065081 -0.22805449 -3562.6924 0 790200 -3562.6924 -3562.6924 1.1299146 0.35497278 1.3583184 1.6764524 -3562.6924 0 790300 -3562.6924 -3562.6924 -0.29274749 -0.53028907 0.17263346 -0.52058686 -3562.6924 0 790400 -3562.6924 -3562.6924 -0.094368347 -0.13101612 -0.12921379 -0.022875126 -3562.6924 0 790500 -3562.6924 -3562.6924 -0.0099716781 0.097974857 -0.091501073 -0.036388818 -3562.6924 0 790600 -3562.6924 -3562.6924 -0.00019102632 -0.00095523393 -0.0010727135 0.0014548684 -3562.6924 0 790700 -3562.6924 -3562.6924 -8.8953151e-07 -2.4905579e-06 2.1198597e-07 -3.9002258e-07 -3562.6924 0 790744 -3562.6924 -3562.6924 -2.1238898e-07 -1.7829124e-07 -2.0594329e-07 -2.5293241e-07 -3562.6924 0 Loop time of 2.49665 on 1 procs for 930 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 = -3562.68832834 -3562.69235162 -3562.69235162 Force two-norm initial, final = 4.85988 5.24714e-10 Force max component initial, final = 4.52529 2.67729e-10 Final line search alpha, max atom move = 1 2.67729e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.814 | 1.814 | 1.814 | 0.0 | 72.66 Neigh | 0.37342 | 0.37342 | 0.37342 | 0.0 | 14.96 Comm | 0.091892 | 0.091892 | 0.091892 | 0.0 | 3.68 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.05 Other | | 0.2159 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 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 : 790744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790744 -3562.7055 -3562.7055 -52.634371 25.588969 -28.087299 -155.40478 -3562.7055 0 790800 -3562.7055 -3562.7055 1.4551561 0.61402792 1.8662897 1.8851506 -3562.7055 0 790900 -3562.7055 -3562.7055 -0.040841868 0.025679191 0.45652439 -0.60472919 -3562.7055 0 791000 -3562.7055 -3562.7055 -0.015529028 -0.033863279 -0.011320464 -0.0014033425 -3562.7055 0 791100 -3562.7055 -3562.7055 -0.0044316566 -0.0068017307 -0.006468875 -2.436397e-05 -3562.7055 0 791200 -3562.7055 -3562.7055 -1.2840573e-06 -1.0651136e-05 -1.6748972e-05 2.3547936e-05 -3562.7055 0 791298 -3562.7055 -3562.7055 6.3396776e-07 8.2750436e-08 4.1688295e-08 1.7774646e-06 -3562.7055 0 Loop time of 1.07594 on 1 procs for 554 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 = -3562.70545855 -3562.70546328 -3562.70546328 Force two-norm initial, final = 0.174749 2.00725e-09 Force max component initial, final = 0.164508 1.88158e-09 Final line search alpha, max atom move = 1 1.88158e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86767 | 0.86767 | 0.86767 | 0.0 | 80.64 Neigh | 0.05589 | 0.05589 | 0.05589 | 0.0 | 5.19 Comm | 0.038109 | 0.038109 | 0.038109 | 0.0 | 3.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.1135 | | | 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: 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 = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791298 -3563.0185 -3563.0185 -1584.9578 739.64305 -936.07097 -4558.4454 -3563.0185 0 791300 -3563.0188 -3563.0188 -678.85966 -1129.3741 -883.89953 -23.305331 -3563.0188 0 791400 -3563.0231 -3563.0231 -50.564867 -175.54419 -46.709965 70.559556 -3563.0231 0 791500 -3563.0231 -3563.0231 1.9432379 2.2272287 1.9118926 1.6905925 -3563.0231 0 791600 -3563.0231 -3563.0231 2.1375488 -0.64209631 7.3016755 -0.24693292 -3563.0231 0 791700 -3563.0231 -3563.0231 -0.76597691 -0.49907748 -1.8095648 0.010711581 -3563.0231 0 791800 -3563.0231 -3563.0231 0.10627811 0.37247496 -0.14213529 0.088494658 -3563.0231 0 791808 -3563.0231 -3563.0231 -0.053065394 -0.1205307 0.015992691 -0.054658175 -3563.0231 0 Loop time of 1.09483 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 = -3563.01854881 -3563.02311182 -3563.02311182 Force two-norm initial, final = 5.17299 0.00015854 Force max component initial, final = 4.82544 0.00012758 Final line search alpha, max atom move = 1 0.00012758 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 69.76 Neigh | 0.18068 | 0.18068 | 0.18068 | 0.0 | 16.50 Comm | 0.044262 | 0.044262 | 0.044262 | 0.0 | 4.04 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.1053 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 791808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791808 -3563.6261 -3563.6261 -2783.6794 1635.0612 -1595.3749 -8390.7243 -3563.6261 0 791900 -3563.6426 -3563.6426 -41.891763 -110.29632 -120.77368 105.3947 -3563.6426 0 792000 -3563.6428 -3563.6428 78.357543 126.20309 72.44577 36.423772 -3563.6428 0 792100 -3563.6428 -3563.6428 -8.1892587 11.19558 -41.394874 5.6315178 -3563.6428 0 792200 -3563.6428 -3563.6428 1.2890172 1.6649045 -0.45829566 2.6604428 -3563.6428 0 792300 -3563.6428 -3563.6428 0.032148192 -0.0079026367 0.16380195 -0.059454741 -3563.6428 0 792400 -3563.6428 -3563.6428 -0.0074478517 -0.035913349 0.070174628 -0.056604835 -3563.6428 0 792500 -3563.6428 -3563.6428 0.0002991807 0.0082506671 0.00083101762 -0.0081841426 -3563.6428 0 792600 -3563.6428 -3563.6428 9.2426047e-07 6.5452673e-07 1.5066133e-06 6.1164143e-07 -3563.6428 0 792633 -3563.6428 -3563.6428 -2.2582517e-07 -3.1358596e-07 -1.1101927e-07 -2.5287027e-07 -3563.6428 0 Loop time of 1.86663 on 1 procs for 825 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 = -3563.62613939 -3563.64281589 -3563.64281589 Force two-norm initial, final = 9.57342 5.36852e-10 Force max component initial, final = 8.88155 3.31878e-10 Final line search alpha, max atom move = 1 3.31878e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 71.58 Neigh | 0.27407 | 0.27407 | 0.27407 | 0.0 | 14.68 Comm | 0.08235 | 0.08235 | 0.08235 | 0.0 | 4.41 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.06 Other | | 0.1729 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 200 Dangerous builds = 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 : 792633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792633 -3564.5183 -3564.5183 -4263.3705 2164.454 -2618.7392 -12335.826 -3564.5183 0 792700 -3564.5536 -3564.5536 -919.89531 -1035.343 363.47491 -2087.8178 -3564.5536 0 792800 -3564.5544 -3564.5544 -97.42831 -20.506629 -54.309102 -217.4692 -3564.5544 0 792900 -3564.5544 -3564.5544 7.7598086 18.308819 14.206982 -9.2363749 -3564.5544 0 793000 -3564.5544 -3564.5544 8.1881653 18.84379 9.1915602 -3.4708539 -3564.5544 0 793100 -3564.5544 -3564.5544 -2.2211102 -1.9966708 -0.97724809 -3.6894117 -3564.5544 0 793200 -3564.5544 -3564.5544 -0.032618996 -0.025132923 -0.041286695 -0.03143737 -3564.5544 0 793300 -3564.5544 -3564.5544 -1.44391e-05 -1.7970953e-05 2.8849864e-05 -5.4196212e-05 -3564.5544 0 793400 -3564.5544 -3564.5544 -1.9203932e-08 2.5682728e-07 -4.0082064e-07 8.638156e-08 -3564.5544 0 793481 -3564.5544 -3564.5544 1.2035348e-07 1.0606989e-07 7.7323144e-08 1.776674e-07 -3564.5544 0 Loop time of 1.9165 on 1 procs for 848 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 = -3564.51833919 -3564.55437526 -3564.55437526 Force two-norm initial, final = 14.0719 2.80103e-10 Force max component initial, final = 13.0557 1.8804e-10 Final line search alpha, max atom move = 1 1.8804e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3411 | 1.3411 | 1.3411 | 0.0 | 69.98 Neigh | 0.32108 | 0.32108 | 0.32108 | 0.0 | 16.75 Comm | 0.07441 | 0.07441 | 0.07441 | 0.0 | 3.88 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.06 Other | | 0.1785 | | | 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: 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 = 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 : 793481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793481 -3565.6725 -3565.6725 -5498.8135 2849.3414 -3583.9077 -15761.874 -3565.6725 0 793500 -3565.7248 -3565.7248 -767.66161 -1415.0219 -3240.7176 2352.7547 -3565.7248 0 793600 -3565.7319 -3565.7319 -96.219069 -432.60188 74.404874 69.5398 -3565.7319 0 793700 -3565.7321 -3565.7321 91.34945 11.240413 190.17807 72.629867 -3565.7321 0 793800 -3565.7321 -3565.7321 2.3370263 14.998543 -10.564801 2.5773364 -3565.7321 0 793900 -3565.7321 -3565.7321 -0.6953089 -2.1268311 -2.9467076 2.987612 -3565.7321 0 794000 -3565.7321 -3565.7321 1.7189267 0.17290481 1.7260033 3.2578721 -3565.7321 0 794100 -3565.7321 -3565.7321 -0.34743495 -0.41478898 -0.52826542 -0.099250437 -3565.7321 0 794200 -3565.7321 -3565.7321 -0.012605052 -0.027639492 -0.038694429 0.028518765 -3565.7321 0 794300 -3565.7321 -3565.7321 -0.0098339737 -0.035012653 -0.018233454 0.023744185 -3565.7321 0 794400 -3565.7321 -3565.7321 -0.0018111476 -0.00078341454 -0.003988056 -0.00066197226 -3565.7321 0 794457 -3565.7321 -3565.7321 0.0009620744 -0.003066325 0.0014749251 0.0044776231 -3565.7321 0 Loop time of 2.268 on 1 procs for 976 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 = -3565.6725332 -3565.73210144 -3565.73210144 Force two-norm initial, final = 18.0418 7.2537e-06 Force max component initial, final = 16.6785 4.73814e-06 Final line search alpha, max atom move = 1 4.73814e-06 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5639 | 1.5639 | 1.5639 | 0.0 | 68.95 Neigh | 0.38529 | 0.38529 | 0.38529 | 0.0 | 16.99 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 4.51 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.05 Other | | 0.2151 | | | 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: 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 = 294 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 : 794457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794457 -3567.0455 -3567.0455 -6365.737 3394.8707 -4314.6915 -18177.39 -3567.0455 0 794500 -3567.123 -3567.123 1670.0627 2678.0312 1653.8264 678.33046 -3567.123 0 794600 -3567.1276 -3567.1276 -124.16432 -407.39741 117.67557 -82.771119 -3567.1276 0 794700 -3567.1277 -3567.1277 -4.2789762 -0.67728751 -7.1827027 -4.9769385 -3567.1277 0 794800 -3567.1277 -3567.1277 -2.8227983 -0.52629869 11.612615 -19.554711 -3567.1277 0 794900 -3567.1277 -3567.1277 2.1540755 3.8099183 -0.46822273 3.1205309 -3567.1277 0 795000 -3567.1277 -3567.1277 -0.44290686 -0.69224582 -0.74012666 0.10365188 -3567.1277 0 795100 -3567.1277 -3567.1277 0.0010654738 0.029453471 -0.042303426 0.016046376 -3567.1277 0 795200 -3567.1277 -3567.1277 1.3336521e-07 4.3761935e-05 3.6017804e-05 -7.9379644e-05 -3567.1277 0 795300 -3567.1277 -3567.1277 -1.7812638e-07 -1.8737887e-07 -1.3660905e-07 -2.1039122e-07 -3567.1277 0 795334 -3567.1277 -3567.1277 -1.3001669e-08 -7.8295677e-08 -1.7384392e-08 5.6675062e-08 -3567.1277 0 Loop time of 1.91496 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.04552483 -3567.12773091 -3567.12773091 Force two-norm initial, final = 20.8865 1.76342e-10 Force max component initial, final = 19.2296 8.27964e-11 Final line search alpha, max atom move = 1 8.27964e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 68.83 Neigh | 0.33621 | 0.33621 | 0.33621 | 0.0 | 17.56 Comm | 0.077397 | 0.077397 | 0.077397 | 0.0 | 4.04 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.06 Other | | 0.1818 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 262 Dangerous builds = 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 : 795334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795334 -3568.5535 -3568.5535 -6776.3357 4167.1721 -4990.1092 -19506.07 -3568.5535 0 795400 -3568.6467 -3568.6467 -106.52328 8.864877 -66.241403 -262.19332 -3568.6467 0 795500 -3568.6497 -3568.6497 -41.485027 -83.228785 -2.1678711 -39.058426 -3568.6497 0 795600 -3568.6498 -3568.6498 -6.6079255 -45.518059 4.7529558 20.941327 -3568.6498 0 795700 -3568.6498 -3568.6498 -23.116277 -13.955478 -45.873004 -9.5203495 -3568.6498 0 795800 -3568.6498 -3568.6498 -6.5515751 16.834453 -13.354902 -23.134277 -3568.6498 0 795900 -3568.6498 -3568.6498 0.5950086 0.031726716 0.53153185 1.2217672 -3568.6498 0 796000 -3568.6498 -3568.6498 -0.9722894 -2.007066 -0.97169067 0.061888409 -3568.6498 0 796100 -3568.6498 -3568.6498 -0.51311963 -1.0986675 0.013631204 -0.45432257 -3568.6498 0 796200 -3568.6498 -3568.6498 0.035206698 -0.033695889 0.025739171 0.11357681 -3568.6498 0 796300 -3568.6498 -3568.6498 -0.041207937 -0.055810222 -0.016381636 -0.051431953 -3568.6498 0 796400 -3568.6498 -3568.6498 0.0075802684 0.016504259 0.017497586 -0.01126104 -3568.6498 0 796500 -3568.6498 -3568.6498 -2.6270397e-06 3.3577366e-05 -5.0111304e-05 8.6528187e-06 -3568.6498 0 796572 -3568.6498 -3568.6498 2.0927476e-07 2.0175225e-07 4.2359225e-07 2.4797593e-09 -3568.6498 0 Loop time of 2.87793 on 1 procs for 1238 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 = -3568.55351913 -3568.64978376 -3568.64978376 Force two-norm initial, final = 22.6051 6.51409e-10 Force max component initial, final = 20.6293 4.47881e-10 Final line search alpha, max atom move = 1 4.47881e-10 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9961 | 1.9961 | 1.9961 | 0.0 | 69.36 Neigh | 0.47714 | 0.47714 | 0.47714 | 0.0 | 16.58 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 3.82 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.05 Other | | 0.2928 | | | 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: 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 = 368 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796572 -3570.0434 -3570.0434 -6408.3519 4917.1113 -5559.1456 -18583.021 -3570.0434 0 796600 -3570.1276 -3570.1276 177.45759 245.18334 414.92156 -127.73212 -3570.1276 0 796700 -3570.1338 -3570.1338 -37.622667 -6.290946 108.43878 -215.01583 -3570.1338 0 796800 -3570.134 -3570.134 4.7973207 6.7428608 4.1993389 3.4497623 -3570.134 0 796900 -3570.134 -3570.134 1.9404703 2.1828196 2.1382881 1.5003032 -3570.134 0 797000 -3570.134 -3570.134 -0.38879905 4.4171677 -1.8703586 -3.7132062 -3570.134 0 797100 -3570.134 -3570.134 -0.16769157 -0.11974167 -0.16059489 -0.22273814 -3570.134 0 797195 -3570.134 -3570.134 0.086306478 0.038634437 0.12125339 0.099031604 -3570.134 0 Loop time of 1.36137 on 1 procs for 623 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 = -3570.04338648 -3570.13400794 -3570.13400794 Force two-norm initial, final = 21.9951 0.000231556 Force max component initial, final = 19.647 0.000128173 Final line search alpha, max atom move = 1 0.000128173 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91666 | 0.91666 | 0.91666 | 0.0 | 67.33 Neigh | 0.29066 | 0.29066 | 0.29066 | 0.0 | 21.35 Comm | 0.051227 | 0.051227 | 0.051227 | 0.0 | 3.76 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.05 Other | | 0.102 | | | 7.49 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: 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 = 249 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 : 797195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797195 -3571.2744 -3571.2744 -5249.457 5360.9895 -5937.5577 -15171.803 -3571.2744 0 797200 -3571.3144 -3571.3144 231.67894 6619.7861 -5114.8268 -809.9225 -3571.3144 0 797300 -3571.3345 -3571.3345 90.391391 223.86932 -99.251155 146.55601 -3571.3345 0 797400 -3571.3349 -3571.3349 -10.96218 1.0076927 -24.496617 -9.3976166 -3571.3349 0 797500 -3571.3349 -3571.3349 -8.7681579 5.7549884 -27.254519 -4.8049431 -3571.3349 0 797600 -3571.3349 -3571.3349 -7.9149961 -13.687586 -9.2095509 -0.84785116 -3571.3349 0 797700 -3571.3349 -3571.3349 -0.32981472 0.17435405 -2.8282764 1.6644782 -3571.3349 0 797800 -3571.3349 -3571.3349 0.16215408 -0.0067600808 0.096858053 0.39636426 -3571.3349 0 797900 -3571.3349 -3571.3349 -0.00018392075 -0.00028358919 -0.00014478342 -0.00012338963 -3571.3349 0 798000 -3571.3349 -3571.3349 1.5004828e-06 -3.1585377e-06 8.2141034e-06 -5.5411738e-07 -3571.3349 0 798064 -3571.3349 -3571.3349 -1.7207751e-06 -1.2823315e-06 -2.5849964e-06 -1.2949974e-06 -3571.3349 0 Loop time of 1.54 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.27441893 -3571.33487335 -3571.33487335 Force two-norm initial, final = 18.7859 3.37096e-09 Force max component initial, final = 16.0359 2.73201e-09 Final line search alpha, max atom move = 1 2.73201e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 71.28 Neigh | 0.24153 | 0.24153 | 0.24153 | 0.0 | 15.68 Comm | 0.061879 | 0.061879 | 0.061879 | 0.0 | 4.02 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1377 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 222 Dangerous builds = 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 : 798064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798064 -3571.923 -3571.923 -2652.674 5795.2825 -5799.0509 -7954.2535 -3571.923 0 798100 -3571.939 -3571.939 318.09638 -190.86155 665.59343 479.55726 -3571.939 0 798200 -3571.9401 -3571.9401 10.746581 19.104497 10.352074 2.7831714 -3571.9401 0 798300 -3571.9401 -3571.9401 13.372652 29.524496 -5.9977561 16.591217 -3571.9401 0 798400 -3571.9401 -3571.9401 5.616327 5.533412 2.4330475 8.8825214 -3571.9401 0 798500 -3571.9401 -3571.9401 0.92850019 -3.0986421 3.0245035 2.8596391 -3571.9401 0 798600 -3571.9401 -3571.9401 0.041600094 0.020239946 0.067773354 0.036786982 -3571.9401 0 798700 -3571.9401 -3571.9401 0.01252039 0.027687906 -0.0033453223 0.013218586 -3571.9401 0 798800 -3571.9401 -3571.9401 -3.8038897e-06 0.0002262811 -0.00020606907 -3.1623698e-05 -3571.9401 0 798900 -3571.9401 -3571.9401 -6.7779441e-08 -3.8712892e-07 2.8294431e-07 -9.9153715e-08 -3571.9401 0 798935 -3571.9401 -3571.9401 5.5738212e-08 -1.0543692e-07 -1.1534775e-07 3.8799931e-07 -3571.9401 0 Loop time of 1.62168 on 1 procs for 871 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 = -3571.92304976 -3571.94012502 -3571.94012502 Force two-norm initial, final = 12.3441 4.91559e-10 Force max component initial, final = 8.40545 4.10025e-10 Final line search alpha, max atom move = 1 4.10025e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1983 | 1.1983 | 1.1983 | 0.0 | 73.89 Neigh | 0.21071 | 0.21071 | 0.21071 | 0.0 | 12.99 Comm | 0.060165 | 0.060165 | 0.060165 | 0.0 | 3.71 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.1514 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 199 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 : 798935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798935 -3571.6749 -3571.6749 1315.8113 5817.8705 -5082.809 3212.3725 -3571.6749 0 799000 -3571.6781 -3571.6781 -35.082284 214.99556 -104.12442 -216.11799 -3571.6781 0 799100 -3571.6782 -3571.6782 -1.5090259 -2.6513853 15.054446 -16.930138 -3571.6782 0 799200 -3571.6782 -3571.6782 -0.46455954 -3.2484844 0.78010227 1.0747035 -3571.6782 0 799300 -3571.6782 -3571.6782 0.49653387 0.70251106 -0.32008552 1.1071761 -3571.6782 0 799400 -3571.6782 -3571.6782 0.45492164 0.19677206 -0.39571192 1.5637048 -3571.6782 0 799500 -3571.6782 -3571.6782 0.077038844 0.080278164 -0.59217585 0.74301422 -3571.6782 0 799600 -3571.6782 -3571.6782 0.14000766 0.13604521 0.32973933 -0.045761544 -3571.6782 0 799700 -3571.6782 -3571.6782 -0.00023727468 0.0040213047 0.0050388079 -0.0097719367 -3571.6782 0 799800 -3571.6782 -3571.6782 -5.020578e-06 2.455575e-05 5.4054031e-05 -9.3671515e-05 -3571.6782 0 799871 -3571.6782 -3571.6782 6.2416614e-08 3.1701455e-07 4.2062255e-07 -5.5038726e-07 -3571.6782 0 Loop time of 1.79305 on 1 procs for 936 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 = -3571.67491393 -3571.67819697 -3571.67819697 Force two-norm initial, final = 8.90182 1.93897e-09 Force max component initial, final = 6.14722 5.81542e-10 Final line search alpha, max atom move = 1 5.81542e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 78.90 Neigh | 0.14197 | 0.14197 | 0.14197 | 0.0 | 7.92 Comm | 0.070215 | 0.070215 | 0.070215 | 0.0 | 3.92 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.165 | | | 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: 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 = 124 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 : 799871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799871 -3570.4044 -3570.4044 5970.1365 5257.646 -3857.3604 16510.124 -3570.4044 0 799900 -3570.4621 -3570.4621 14.903182 -114.64212 -654.17785 813.52952 -3570.4621 0 800000 -3570.4668 -3570.4668 347.05591 370.72265 497.0535 173.39158 -3570.4668 0 800100 -3570.4669 -3570.4669 2.2232398 0.073287995 10.018528 -3.4220969 -3570.4669 0 800200 -3570.4669 -3570.4669 5.890962 -10.016096 20.779073 6.9099092 -3570.4669 0 800300 -3570.4669 -3570.4669 10.437965 -3.6360733 19.51894 15.431028 -3570.4669 0 800400 -3570.4669 -3570.4669 0.15385937 -0.61060598 0.18468597 0.88749813 -3570.4669 0 800500 -3570.4669 -3570.4669 0.087500756 0.21952937 0.8467434 -0.80377051 -3570.4669 0 800600 -3570.4669 -3570.4669 -0.026563433 -0.10478898 -0.5088191 0.53391778 -3570.4669 0 800700 -3570.4669 -3570.4669 0.00096388686 -0.0033665535 0.0029061452 0.0033520689 -3570.4669 0 800800 -3570.4669 -3570.4669 -1.7108225e-06 2.8628033e-05 3.3468991e-05 -6.7229492e-05 -3570.4669 0 800900 -3570.4669 -3570.4669 1.2890285e-06 1.4423558e-06 1.4006458e-06 1.0240839e-06 -3570.4669 0 800954 -3570.4669 -3570.4669 -4.3577541e-07 -4.7039967e-07 -2.7171904e-07 -5.6520751e-07 -3570.4669 0 Loop time of 1.97404 on 1 procs for 1083 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 = -3570.40439606 -3570.46687107 -3570.46687107 Force two-norm initial, final = 19.51 1.21736e-09 Force max component initial, final = 17.4456 5.97201e-10 Final line search alpha, max atom move = 1 5.97201e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 74.89 Neigh | 0.25474 | 0.25474 | 0.25474 | 0.0 | 12.90 Comm | 0.068774 | 0.068774 | 0.068774 | 0.0 | 3.48 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.05 Other | | 0.1709 | | | 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: 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 = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800954 -3568.2969 -3568.2969 10238.882 4237.1355 -2392.1723 28871.682 -3568.2969 0 801000 -3568.4645 -3568.4645 635.19652 158.57056 559.18661 1187.8324 -3568.4645 0 801100 -3568.475 -3568.475 47.042819 44.907325 0.70469107 95.516441 -3568.475 0 801200 -3568.4754 -3568.4754 -17.358139 -14.98896 0.31873681 -37.404194 -3568.4754 0 801300 -3568.4754 -3568.4754 -3.9260377 1.2660467 4.0539215 -17.098081 -3568.4754 0 801400 -3568.4754 -3568.4754 0.26923996 0.47315545 0.01808068 0.31648374 -3568.4754 0 801500 -3568.4754 -3568.4754 0.24204896 0.71455493 0.03203253 -0.02044059 -3568.4754 0 801600 -3568.4754 -3568.4754 0.039431054 0.11122729 0.0094755095 -0.0024096339 -3568.4754 0 801700 -3568.4754 -3568.4754 0.0010068039 -0.00058625986 -0.00093605366 0.0045427253 -3568.4754 0 801787 -3568.4754 -3568.4754 -0.00012597514 -0.00011535997 -0.00018227753 -8.0287916e-05 -3568.4754 0 Loop time of 1.51491 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 = -3568.29694626 -3568.47539028 -3568.47539028 Force two-norm initial, final = 32.3095 2.67035e-07 Force max component initial, final = 30.5145 1.92732e-07 Final line search alpha, max atom move = 1 1.92732e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 68.29 Neigh | 0.28934 | 0.28934 | 0.28934 | 0.0 | 19.10 Comm | 0.061265 | 0.061265 | 0.061265 | 0.0 | 4.04 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1287 | | | 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: 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 = 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 : 801787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801787 -3565.7389 -3565.7389 12888.883 2519.8807 -1271.0493 37417.819 -3565.7389 0 801800 -3565.9687 -3565.9687 1744.3361 547.17198 884.01096 3801.8253 -3565.9687 0 801900 -3566.0221 -3566.0221 -61.464298 1099.8792 -1170.1188 -114.15331 -3566.0221 0 802000 -3566.0224 -3566.0224 13.096795 42.676596 20.952374 -24.338585 -3566.0224 0 802100 -3566.0224 -3566.0224 7.7879085 5.2429309 8.567201 9.5535936 -3566.0224 0 802200 -3566.0224 -3566.0224 -6.5633401 -2.8729433 -14.887423 -1.9296544 -3566.0224 0 802300 -3566.0224 -3566.0224 -0.5136759 5.1291208 -0.34500185 -6.3251466 -3566.0224 0 802400 -3566.0224 -3566.0224 -0.5712635 -1.5077514 -0.98646767 0.78042859 -3566.0224 0 802500 -3566.0224 -3566.0224 -0.0035103487 -0.035959399 -0.051701149 0.077129503 -3566.0224 0 802594 -3566.0224 -3566.0224 0.015937271 -0.00086199948 0.077009244 -0.028335431 -3566.0224 0 Loop time of 1.64968 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.7388608 -3566.02239633 -3566.02239633 Force two-norm initial, final = 41.4134 0.000102762 Force max component initial, final = 39.5621 8.14618e-05 Final line search alpha, max atom move = 1 8.14618e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1487 | 1.1487 | 1.1487 | 0.0 | 69.63 Neigh | 0.2804 | 0.2804 | 0.2804 | 0.0 | 17.00 Comm | 0.066178 | 0.066178 | 0.066178 | 0.0 | 4.01 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.06 Other | | 0.1532 | | | 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 = 237 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802594 -3563.0871 -3563.0871 13863.484 881.4816 -306.46252 41015.433 -3563.0871 0 802600 -3563.3108 -3563.3108 -1437.3359 -265.69971 53.483638 -4099.7915 -3563.3108 0 802700 -3563.4184 -3563.4184 -354.10077 -1132.0008 87.47303 -17.774539 -3563.4184 0 802800 -3563.4187 -3563.4187 347.91379 189.43893 272.46501 581.83744 -3563.4187 0 802900 -3563.4187 -3563.4187 19.339813 30.931125 13.626783 13.461532 -3563.4187 0 803000 -3563.4187 -3563.4187 -55.983477 -65.017333 -10.978086 -91.955013 -3563.4187 0 803100 -3563.4187 -3563.4187 0.099477531 0.30196871 -0.1093239 0.10578778 -3563.4187 0 803200 -3563.4187 -3563.4187 -0.057827893 -0.0555578 -0.10039262 -0.017533256 -3563.4187 0 803300 -3563.4187 -3563.4187 -0.00035139237 -0.00053762345 -0.00052841625 1.1862591e-05 -3563.4187 0 803400 -3563.4187 -3563.4187 2.7875864e-06 1.4525914e-06 2.087685e-06 4.8224829e-06 -3563.4187 0 803500 -3563.4187 -3563.4187 3.0112411e-08 7.4282796e-08 7.0845475e-09 8.9698896e-09 -3563.4187 0 Loop time of 1.97013 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.08711456 -3563.41874538 -3563.41874538 Force two-norm initial, final = 45.2778 1.79175e-10 Force max component initial, final = 43.3873 7.8631e-11 Final line search alpha, max atom move = 1 7.8631e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 68.95 Neigh | 0.34051 | 0.34051 | 0.34051 | 0.0 | 17.28 Comm | 0.079857 | 0.079857 | 0.079857 | 0.0 | 4.05 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.06 Other | | 0.1899 | | | 9.64 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 264 Dangerous builds = 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 : 803500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803500 -3560.5665 -3560.5665 13632.998 -356.44565 230.71364 41024.726 -3560.5665 0 803600 -3560.8888 -3560.8888 -1454.3289 -1740.2776 -1199.5184 -1423.1907 -3560.8888 0 803700 -3560.8913 -3560.8913 -1.8433069 -0.415838 -5.6435079 0.52942509 -3560.8913 0 803800 -3560.8914 -3560.8914 -2.6944512 -14.264857 -21.371631 27.553135 -3560.8914 0 803900 -3560.8914 -3560.8914 1.5396652 -2.7358194 5.4926613 1.8621537 -3560.8914 0 804000 -3560.8914 -3560.8914 -0.66673173 -0.67099309 -0.73910271 -0.59009938 -3560.8914 0 804100 -3560.8914 -3560.8914 -1.9534978 -2.8485558 -0.49080178 -2.5211357 -3560.8914 0 804200 -3560.8914 -3560.8914 0.13177508 0.45062126 0.0077475978 -0.063043622 -3560.8914 0 804300 -3560.8914 -3560.8914 -0.083453096 -0.093827242 -0.1079098 -0.048622247 -3560.8914 0 804352 -3560.8914 -3560.8914 0.0078477351 0.0011477265 0.00022099805 0.022174481 -3560.8914 0 Loop time of 1.96271 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.56646836 -3560.8913792 -3560.8913792 Force two-norm initial, final = 45.2511 2.94258e-05 Force max component initial, final = 43.4209 2.34683e-05 Final line search alpha, max atom move = 1 2.34683e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 65.78 Neigh | 0.40886 | 0.40886 | 0.40886 | 0.0 | 20.83 Comm | 0.081206 | 0.081206 | 0.081206 | 0.0 | 4.14 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.1803 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 317 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804352 -3558.2837 -3558.2837 12642.385 -1177.5092 501.32256 38603.342 -3558.2837 0 804400 -3558.558 -3558.558 -72.737334 1304.0691 1161.8832 -2684.1642 -3558.558 0 804500 -3558.5687 -3558.5687 -115.52872 155.30252 -302.4013 -199.48738 -3558.5687 0 804600 -3558.5688 -3558.5688 38.790641 -13.510248 70.993429 58.888741 -3558.5688 0 804700 -3558.5689 -3558.5689 -3.5578062 25.373931 -11.227804 -24.819546 -3558.5689 0 804800 -3558.5689 -3558.5689 -2.2676759 -2.7716612 -2.4207182 -1.6106483 -3558.5689 0 804900 -3558.5689 -3558.5689 0.25893483 0.10181424 0.34094276 0.33404748 -3558.5689 0 805000 -3558.5689 -3558.5689 0.041098896 0.071079875 0.052092555 0.00012425742 -3558.5689 0 805100 -3558.5689 -3558.5689 0.00026065713 -0.0022423084 -0.00026612427 0.003290404 -3558.5689 0 805200 -3558.5689 -3558.5689 -1.9092848e-07 -2.6607855e-07 -5.205502e-08 -2.5465187e-07 -3558.5689 0 805270 -3558.5689 -3558.5689 1.9276275e-08 3.6459775e-08 4.6625895e-08 -2.5256846e-08 -3558.5689 0 Loop time of 1.98378 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.28369684 -3558.56886592 -3558.56886592 Force two-norm initial, final = 42.5687 1.97089e-10 Force max component initial, final = 40.8809 5.3374e-11 Final line search alpha, max atom move = 1 5.3374e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 69.73 Neigh | 0.32905 | 0.32905 | 0.32905 | 0.0 | 16.59 Comm | 0.079504 | 0.079504 | 0.079504 | 0.0 | 4.01 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.05 Other | | 0.1906 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 249 Dangerous builds = 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 : 805270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805270 -3558.014 -3558.014 2733.2669 649.93525 -900.69165 8450.557 -3558.014 0 805300 -3558.0278 -3558.0278 138.48029 -4.475988 285.50878 134.40808 -3558.0278 0 805400 -3558.029 -3558.029 3.4848684 -3.9118001 9.7582546 4.6081509 -3558.029 0 805500 -3558.029 -3558.029 2.1716063 2.1781851 2.9726141 1.3640198 -3558.029 0 805600 -3558.029 -3558.029 -0.11037608 0.84483335 -0.6842982 -0.4916634 -3558.029 0 805700 -3558.029 -3558.029 -0.74944759 -0.29754387 -1.1282056 -0.82259335 -3558.029 0 805800 -3558.029 -3558.029 0.054014216 0.048397494 0.12208517 -0.0084400102 -3558.029 0 805889 -3558.029 -3558.029 -0.0043582194 -0.0061653633 -0.0045889922 -0.0023203028 -3558.029 0 Loop time of 1.32831 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.01398855 -3558.02904899 -3558.02904899 Force two-norm initial, final = 9.38383 9.79038e-06 Force max component initial, final = 8.95399 6.53347e-06 Final line search alpha, max atom move = 1 6.53347e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92495 | 0.92495 | 0.92495 | 0.0 | 69.63 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 16.71 Comm | 0.053518 | 0.053518 | 0.053518 | 0.0 | 4.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Other | | 0.1269 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 175 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805889 -3555.7457 -3555.7457 11449.45 -1315.3086 421.90648 35241.754 -3555.7457 0 805900 -3555.9339 -3555.9339 -1632.8758 -532.65392 -2197.1122 -2168.8612 -3555.9339 0 806000 -3555.9775 -3555.9775 480.76641 178.72657 778.68891 484.88375 -3555.9775 0 806100 -3555.9788 -3555.9788 -6.5646353 -110.57559 151.58154 -60.699856 -3555.9788 0 806200 -3555.9788 -3555.9788 1.3520273 0.58042421 1.5101857 1.965472 -3555.9788 0 806300 -3555.9788 -3555.9788 2.0807778 3.0288662 3.8730591 -0.65959177 -3555.9788 0 806400 -3555.9788 -3555.9788 -0.97924322 0.018986058 -1.0149747 -1.941741 -3555.9788 0 806500 -3555.9788 -3555.9788 -0.11342026 -0.16065874 -0.076470582 -0.10313144 -3555.9788 0 806600 -3555.9788 -3555.9788 -0.00039328971 -0.0011320998 0.00026856308 -0.00031633246 -3555.9788 0 806700 -3555.9788 -3555.9788 -1.5097989e-06 2.5370229e-05 1.6189753e-05 -4.6089379e-05 -3555.9788 0 806800 -3555.9788 -3555.9788 1.9638473e-07 -1.6735993e-07 1.7610866e-07 5.8040546e-07 -3555.9788 0 806820 -3555.9788 -3555.9788 1.911567e-08 2.3492443e-07 1.3686952e-07 -3.1444693e-07 -3555.9788 0 Loop time of 1.95981 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.74566155 -3555.97882502 -3555.97882502 Force two-norm initial, final = 38.824 4.43697e-10 Force max component initial, final = 37.3461 3.33219e-10 Final line search alpha, max atom move = 1 3.33219e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3953 | 1.3953 | 1.3953 | 0.0 | 71.20 Neigh | 0.29216 | 0.29216 | 0.29216 | 0.0 | 14.91 Comm | 0.077678 | 0.077678 | 0.077678 | 0.0 | 3.96 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.06 Other | | 0.1933 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 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 : 806820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806820 -3554.0582 -3554.0582 9540.5155 -1904.1611 417.92252 30107.785 -3554.0582 0 806900 -3554.2301 -3554.2301 -832.61899 -257.85918 -1591.1602 -648.83757 -3554.2301 0 807000 -3554.2316 -3554.2316 -30.853363 54.298541 -125.29079 -21.567842 -3554.2316 0 807100 -3554.2316 -3554.2316 16.026087 -9.0783461 47.813409 9.3431988 -3554.2316 0 807200 -3554.2316 -3554.2316 1.4708092 -1.4153305 2.0944942 3.733264 -3554.2316 0 807300 -3554.2316 -3554.2316 -0.86416195 -0.25522477 -1.6110863 -0.72617481 -3554.2316 0 807400 -3554.2316 -3554.2316 -0.27795166 -0.048418642 -0.52321755 -0.2622188 -3554.2316 0 807500 -3554.2316 -3554.2316 -0.0043031235 -0.051961788 0.12084835 -0.081795934 -3554.2316 0 807600 -3554.2316 -3554.2316 -0.015043121 -0.0033551491 -0.00834124 -0.033432973 -3554.2316 0 807700 -3554.2316 -3554.2316 -0.0008504015 0.033292284 0.0051433917 -0.04098688 -3554.2316 0 807800 -3554.2316 -3554.2316 -0.018270431 -0.013897248 -0.022210417 -0.018703629 -3554.2316 0 807900 -3554.2316 -3554.2316 -0.0098438151 -0.0098263574 -0.009222072 -0.010483016 -3554.2316 0 808000 -3554.2316 -3554.2316 -7.029055e-07 -1.5402243e-05 1.2363219e-05 9.3030755e-07 -3554.2316 0 808084 -3554.2316 -3554.2316 1.2974674e-07 2.7135271e-07 -3.0372621e-07 4.2161372e-07 -3554.2316 0 Loop time of 2.60621 on 1 procs for 1264 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.05821157 -3554.23158976 -3554.23158976 Force two-norm initial, final = 33.2142 8.09412e-10 Force max component initial, final = 31.9219 4.47015e-10 Final line search alpha, max atom move = 1 4.47015e-10 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9163 | 1.9163 | 1.9163 | 0.0 | 73.53 Neigh | 0.32527 | 0.32527 | 0.32527 | 0.0 | 12.48 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 3.87 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.06 Other | | 0.2618 | | | 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: 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 = 247 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 : 808084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808084 -3552.6616 -3552.6616 7883.2064 -1862.3036 362.82918 25149.093 -3552.6616 0 808100 -3552.7668 -3552.7668 3412.3506 6832.9795 2336.0946 1067.9777 -3552.7668 0 808200 -3552.7838 -3552.7838 20.736167 21.148449 -44.637602 85.697655 -3552.7838 0 808300 -3552.784 -3552.784 -21.429493 11.944947 1.3798453 -77.613271 -3552.784 0 808400 -3552.784 -3552.784 -25.963222 -16.639082 -12.226361 -49.024223 -3552.784 0 808500 -3552.784 -3552.784 -2.0919684 -0.30896154 -3.4887256 -2.478218 -3552.784 0 808600 -3552.784 -3552.784 0.31807775 1.1926492 -1.1887173 0.9503013 -3552.784 0 808700 -3552.784 -3552.784 -0.7407879 0.54928651 0.64499497 -3.4166452 -3552.784 0 808800 -3552.784 -3552.784 0.10115588 0.0027665985 -0.081882143 0.38258318 -3552.784 0 808872 -3552.784 -3552.784 0.023881713 0.2116226 0.071849619 -0.21182708 -3552.784 0 Loop time of 1.76885 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.66163817 -3552.7839938 -3552.7839938 Force two-norm initial, final = 27.7536 0.000478401 Force max component initial, final = 26.6763 0.000224691 Final line search alpha, max atom move = 1 0.000224691 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 67.39 Neigh | 0.34137 | 0.34137 | 0.34137 | 0.0 | 19.30 Comm | 0.071103 | 0.071103 | 0.071103 | 0.0 | 4.02 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1631 | | | 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: 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 = 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 : 808872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808872 -3551.5437 -3551.5437 6253.1974 -1675.516 265.5638 20169.544 -3551.5437 0 808900 -3551.6165 -3551.6165 -4146.7792 -4191.1109 -4211.9813 -4037.2455 -3551.6165 0 809000 -3551.6236 -3551.6236 285.24663 951.11893 -319.26695 223.88792 -3551.6236 0 809100 -3551.6237 -3551.6237 -0.14471082 -5.8106668 1.8629591 3.5135752 -3551.6237 0 809200 -3551.6237 -3551.6237 -5.2793604 -6.9863915 1.8160007 -10.66769 -3551.6237 0 809300 -3551.6237 -3551.6237 0.37770233 -4.4116196 -1.3480548 6.8927813 -3551.6237 0 809400 -3551.6237 -3551.6237 -0.91806666 -1.4563946 -0.42482633 -0.87297905 -3551.6237 0 809500 -3551.6237 -3551.6237 -0.015197012 -0.00066420888 0.09574102 -0.14066785 -3551.6237 0 809600 -3551.6237 -3551.6237 0.0036982305 0.028914384 -0.0016756855 -0.016144007 -3551.6237 0 809700 -3551.6237 -3551.6237 -0.005363646 -0.0061962848 -0.012482342 0.0025876888 -3551.6237 0 809800 -3551.6237 -3551.6237 -0.00013581806 -0.00024373457 -0.00019562634 3.190673e-05 -3551.6237 0 809900 -3551.6237 -3551.6237 -4.1177219e-07 -3.7504438e-06 4.0124878e-06 -1.4973606e-06 -3551.6237 0 809932 -3551.6237 -3551.6237 1.4251042e-07 1.3030211e-07 1.1232133e-07 1.8490781e-07 -3551.6237 0 Loop time of 2.10009 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 = -3551.54373698 -3551.62367928 -3551.62367928 Force two-norm initial, final = 22.2697 6.26632e-10 Force max component initial, final = 21.4026 1.96212e-10 Final line search alpha, max atom move = 1 1.96212e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5646 | 1.5646 | 1.5646 | 0.0 | 74.50 Neigh | 0.24312 | 0.24312 | 0.24312 | 0.0 | 11.58 Comm | 0.080363 | 0.080363 | 0.080363 | 0.0 | 3.83 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.06 Other | | 0.2104 | | | 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: 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 = 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 : 809932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809932 -3550.6929 -3550.6929 4610.1035 -1590.6476 174.52822 15246.43 -3550.6929 0 810000 -3550.7389 -3550.7389 -763.41064 -461.46228 8.976676 -1837.7463 -3550.7389 0 810100 -3550.7395 -3550.7395 -245.07939 -392.26766 -166.05829 -176.91222 -3550.7395 0 810200 -3550.7395 -3550.7395 -3.3872043 -5.1026499 -2.2310992 -2.8278637 -3550.7395 0 810300 -3550.7395 -3550.7395 4.2707419 1.2387973 3.0207148 8.5527136 -3550.7395 0 810400 -3550.7395 -3550.7395 -0.86268315 -3.0155897 -2.7112499 3.1387901 -3550.7395 0 810500 -3550.7395 -3550.7395 0.033637142 -0.082871354 0.14437837 0.039404413 -3550.7395 0 810600 -3550.7395 -3550.7395 -0.00069030339 -0.0018318177 -0.0011810067 0.00094191424 -3550.7395 0 810700 -3550.7395 -3550.7395 -1.8368147e-07 2.3258561e-05 -2.1173271e-05 -2.636335e-06 -3550.7395 0 810758 -3550.7395 -3550.7395 4.3203841e-07 1.0065062e-06 3.7671129e-07 -8.7102225e-08 -3550.7395 0 Loop time of 1.79405 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.69288277 -3550.73952236 -3550.73952236 Force two-norm initial, final = 16.8698 1.15305e-09 Force max component initial, final = 16.1836 1.06865e-09 Final line search alpha, max atom move = 1 1.06865e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2122 | 1.2122 | 1.2122 | 0.0 | 67.57 Neigh | 0.34558 | 0.34558 | 0.34558 | 0.0 | 19.26 Comm | 0.071961 | 0.071961 | 0.071961 | 0.0 | 4.01 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.06 Other | | 0.1631 | | | 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: 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 = 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 : 810758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810758 -3550.0964 -3550.0964 3342.7325 -976.67651 203.91089 10800.963 -3550.0964 0 810800 -3550.1186 -3550.1186 25.690602 -119.06429 -41.244514 237.38061 -3550.1186 0 810900 -3550.1198 -3550.1198 11.108545 39.208742 38.758227 -44.641334 -3550.1198 0 811000 -3550.1198 -3550.1198 4.2272664 4.5664587 4.5286383 3.5867024 -3550.1198 0 811100 -3550.1198 -3550.1198 2.0438021 1.9518316 -1.6099388 5.7895134 -3550.1198 0 811200 -3550.1198 -3550.1198 -0.14274889 -3.5309714 2.8037787 0.298946 -3550.1198 0 811288 -3550.1198 -3550.1198 -0.014854167 0.011816687 -0.01949891 -0.036880277 -3550.1198 0 Loop time of 1.2621 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.09643213 -3550.11984603 -3550.11984603 Force two-norm initial, final = 11.9267 0.00011785 Force max component initial, final = 11.4676 3.91566e-05 Final line search alpha, max atom move = 1 3.91566e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80108 | 0.80108 | 0.80108 | 0.0 | 63.47 Neigh | 0.2961 | 0.2961 | 0.2961 | 0.0 | 23.46 Comm | 0.052863 | 0.052863 | 0.052863 | 0.0 | 4.19 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.1112 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 811288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811288 -3549.7462 -3549.7462 2004.5001 -494.23522 182.73361 6325.0021 -3549.7462 0 811300 -3549.7527 -3549.7527 133.93532 -241.04766 297.06325 345.79038 -3549.7527 0 811400 -3549.7544 -3549.7544 11.973532 -50.987253 53.36132 33.546529 -3549.7544 0 811500 -3549.7544 -3549.7544 0.90381384 0.35436413 -0.79617858 3.153256 -3549.7544 0 811600 -3549.7544 -3549.7544 8.8450489 12.600349 -1.4623235 15.397121 -3549.7544 0 811700 -3549.7544 -3549.7544 2.8887387 0.18217684 8.0348682 0.44917122 -3549.7544 0 811800 -3549.7544 -3549.7544 -0.0089035283 -0.0079088723 -0.0065538341 -0.012247878 -3549.7544 0 811838 -3549.7544 -3549.7544 0.0085922974 -0.0029755206 -0.030615732 0.059368145 -3549.7544 0 Loop time of 1.12313 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.74622743 -3549.75438578 -3549.75438578 Force two-norm initial, final = 6.97821 7.21635e-05 Force max component initial, final = 6.71653 6.30435e-05 Final line search alpha, max atom move = 1 6.30435e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7906 | 0.7906 | 0.7906 | 0.0 | 70.39 Neigh | 0.18037 | 0.18037 | 0.18037 | 0.0 | 16.06 Comm | 0.04484 | 0.04484 | 0.04484 | 0.0 | 3.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.1065 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 811838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811838 -3549.6392 -3549.6392 579.1428 -183.98834 2.7692824 1918.6474 -3549.6392 0 811900 -3549.64 -3549.64 -22.424002 -14.432224 -24.545436 -28.294347 -3549.64 0 812000 -3549.64 -3549.64 2.7011449 -1.7777222 1.5425885 8.3385684 -3549.64 0 812100 -3549.64 -3549.64 1.0877911 -1.6658137 2.6581436 2.2710434 -3549.64 0 812200 -3549.64 -3549.64 0.53131247 0.44179177 0.7539228 0.39822284 -3549.64 0 812300 -3549.64 -3549.64 -0.0049631874 -0.016234446 0.036005939 -0.034661055 -3549.64 0 812400 -3549.64 -3549.64 0.0038839979 0.0038454301 0.005715001 0.0020915626 -3549.64 0 812500 -3549.64 -3549.64 2.1025177e-05 1.4487981e-05 2.5587977e-05 2.2999573e-05 -3549.64 0 812561 -3549.64 -3549.64 -1.1688718e-06 3.480887e-07 -4.2967555e-06 4.4205133e-07 -3549.64 0 Loop time of 1.48903 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.63920214 -3549.63999405 -3549.63999405 Force two-norm initial, final = 2.12192 7.03388e-09 Force max component initial, final = 2.03763 4.56335e-09 Final line search alpha, max atom move = 1 4.56335e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 73.92 Neigh | 0.18093 | 0.18093 | 0.18093 | 0.0 | 12.15 Comm | 0.057648 | 0.057648 | 0.057648 | 0.0 | 3.87 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Other | | 0.1487 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 812561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812561 -3549.7741 -3549.7741 -561.1532 416.03283 28.306807 -2127.7992 -3549.7741 0 812600 -3549.7751 -3549.7751 -73.029157 -202.94718 202.78225 -218.92255 -3549.7751 0 812700 -3549.7751 -3549.7751 -3.3590213 4.9916617 -14.700691 -0.3680346 -3549.7751 0 812800 -3549.7751 -3549.7751 -1.299971 -2.9811528 -0.21473 -0.70403021 -3549.7751 0 812900 -3549.7751 -3549.7751 0.0088566267 0.25060387 -0.36595426 0.14192026 -3549.7751 0 813000 -3549.7751 -3549.7751 0.054997228 0.085989785 0.12766155 -0.048659653 -3549.7751 0 813100 -3549.7751 -3549.7751 0.065503198 0.15599807 -0.050497166 0.091008687 -3549.7751 0 813124 -3549.7751 -3549.7751 0.042035203 -0.063443033 0.15511447 0.034434175 -3549.7751 0 Loop time of 1.16234 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.77411025 -3549.7751269 -3549.7751269 Force two-norm initial, final = 2.38795 0.000294015 Force max component initial, final = 2.25982 0.000164734 Final line search alpha, max atom move = 1 0.000164734 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84181 | 0.84181 | 0.84181 | 0.0 | 72.42 Neigh | 0.16051 | 0.16051 | 0.16051 | 0.0 | 13.81 Comm | 0.04526 | 0.04526 | 0.04526 | 0.0 | 3.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.1139 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813124 -3550.1504 -3550.1504 -1995.0795 559.76263 -177.66346 -6367.3377 -3550.1504 0 813200 -3550.159 -3550.159 74.372667 -183.05406 -347.35181 753.52388 -3550.159 0 813300 -3550.1591 -3550.1591 5.3863469 52.653161 -39.799512 3.305392 -3550.1591 0 813400 -3550.1591 -3550.1591 20.525599 24.887594 22.069215 14.619988 -3550.1591 0 813500 -3550.1591 -3550.1591 0.68403998 3.6952833 -0.98582157 -0.65734175 -3550.1591 0 813600 -3550.1591 -3550.1591 -0.32320385 -0.30538744 0.082082427 -0.74630653 -3550.1591 0 813700 -3550.1591 -3550.1591 -1.3754436 -2.1535603 -1.664424 -0.30834659 -3550.1591 0 813800 -3550.1591 -3550.1591 -0.12832833 0.32938305 -0.85264732 0.13827927 -3550.1591 0 813900 -3550.1591 -3550.1591 0.077253858 0.22852663 -0.31128108 0.31451603 -3550.1591 0 813932 -3550.1591 -3550.1591 0.054012512 -0.11687349 0.14529661 0.13361442 -3550.1591 0 Loop time of 1.71824 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.15039295 -3550.15913462 -3550.15913462 Force two-norm initial, final = 7.02954 0.000412133 Force max component initial, final = 6.76219 0.000154291 Final line search alpha, max atom move = 1 0.000154291 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 71.71 Neigh | 0.25079 | 0.25079 | 0.25079 | 0.0 | 14.60 Comm | 0.067256 | 0.067256 | 0.067256 | 0.0 | 3.91 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.06 Other | | 0.1668 | | | 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 196 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813932 -3550.7741 -3550.7741 -3169.1385 980.44536 -137.61657 -10350.244 -3550.7741 0 814000 -3550.7972 -3550.7972 -180.76985 -335.79214 -73.949373 -132.56803 -3550.7972 0 814100 -3550.7977 -3550.7977 -41.166475 -21.680513 -104.67283 2.8539179 -3550.7977 0 814200 -3550.7978 -3550.7978 -2.50361 0.83998755 -3.7256053 -4.6252121 -3550.7978 0 814300 -3550.7978 -3550.7978 0.71656775 3.3166647 -0.024441902 -1.1425196 -3550.7978 0 814400 -3550.7978 -3550.7978 -0.90865443 -1.0458008 -0.67458843 -1.0055741 -3550.7978 0 814500 -3550.7978 -3550.7978 0.0072849023 0.0099060019 0.0081865468 0.0037621583 -3550.7978 0 814600 -3550.7978 -3550.7978 8.1077425e-06 1.5805118e-05 1.5698843e-05 -7.1807335e-06 -3550.7978 0 814700 -3550.7978 -3550.7978 -3.6759915e-08 -1.6146626e-08 -3.7074962e-08 -5.7058156e-08 -3550.7978 0 814771 -3550.7978 -3550.7978 -2.2738456e-08 1.9045001e-08 -2.1904586e-09 -8.5069911e-08 -3550.7978 0 Loop time of 1.72417 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 = -3550.77414194 -3550.79775203 -3550.79775203 Force two-norm initial, final = 11.4332 1.10126e-10 Force max component initial, final = 10.9909 9.03352e-11 Final line search alpha, max atom move = 1 9.03352e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 73.46 Neigh | 0.21975 | 0.21975 | 0.21975 | 0.0 | 12.75 Comm | 0.066582 | 0.066582 | 0.066582 | 0.0 | 3.86 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.06 Other | | 0.17 | | | 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814771 -3551.6547 -3551.6547 -4473.9237 1174.5227 -251.35037 -14344.943 -3551.6547 0 814800 -3551.6972 -3551.6972 -1388.3816 -756.73729 -1355.5163 -2052.8911 -3551.6972 0 814900 -3551.7007 -3551.7007 -37.656854 -22.379489 -50.553924 -40.037149 -3551.7007 0 815000 -3551.7008 -3551.7008 -7.060024 -15.868741 27.198526 -32.509857 -3551.7008 0 815100 -3551.7009 -3551.7009 -2.3721128 -5.942934 -4.551995 3.3785906 -3551.7009 0 815200 -3551.7009 -3551.7009 -1.7709656 1.5422675 -3.4306425 -3.4245216 -3551.7009 0 815300 -3551.7009 -3551.7009 -0.031619078 0.024557278 -0.14937679 0.029962274 -3551.7009 0 815341 -3551.7009 -3551.7009 -0.060134087 -0.0064771018 -0.1660597 -0.0078654592 -3551.7009 0 Loop time of 1.32833 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.65471224 -3551.70085439 -3551.70085439 Force two-norm initial, final = 15.8292 0.000211379 Force max component initial, final = 15.2301 0.000176267 Final line search alpha, max atom move = 1 0.000176267 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86905 | 0.86905 | 0.86905 | 0.0 | 65.42 Neigh | 0.28665 | 0.28665 | 0.28665 | 0.0 | 21.58 Comm | 0.054199 | 0.054199 | 0.054199 | 0.0 | 4.08 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.06 Other | | 0.1175 | | | 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: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 224 Dangerous builds = 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 : 815341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815341 -3552.8034 -3552.8034 -5668.3065 1424.9066 -287.7323 -18142.094 -3552.8034 0 815400 -3552.8774 -3552.8774 -525.10614 -1597.4113 -69.317906 91.410759 -3552.8774 0 815500 -3552.8795 -3552.8795 6.4846467 1.2567332 10.215085 7.9821216 -3552.8795 0 815600 -3552.8795 -3552.8795 -1.3178123 -28.241324 4.7203052 19.567582 -3552.8795 0 815700 -3552.8796 -3552.8796 1.0421496 -1.6630023 2.0839337 2.7055175 -3552.8796 0 815800 -3552.8796 -3552.8796 0.12207457 -1.1983598 -0.58045697 2.1450404 -3552.8796 0 815900 -3552.8796 -3552.8796 -0.75884495 -0.2230849 -1.9286932 -0.12475679 -3552.8796 0 816000 -3552.8796 -3552.8796 -0.72184042 -1.1350531 -0.75103322 -0.27943491 -3552.8796 0 816100 -3552.8796 -3552.8796 -0.11896885 -1.0581558 0.65762032 0.043628964 -3552.8796 0 816200 -3552.8796 -3552.8796 0.14005159 0.13360089 0.16811184 0.11844203 -3552.8796 0 816300 -3552.8796 -3552.8796 -0.0076147958 0.10418653 -0.077874837 -0.04915608 -3552.8796 0 816400 -3552.8796 -3552.8796 0.0022335622 0.0013020331 0.0032308266 0.0021678268 -3552.8796 0 816500 -3552.8796 -3552.8796 1.4172378e-05 1.6150912e-05 1.2328993e-05 1.4037229e-05 -3552.8796 0 816592 -3552.8796 -3552.8796 -2.3454411e-07 -1.1956438e-07 -2.4894806e-07 -3.351199e-07 -3552.8796 0 Loop time of 2.31715 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.80337282 -3552.87955662 -3552.87955662 Force two-norm initial, final = 20.0231 4.81886e-10 Force max component initial, final = 19.2568 3.55709e-10 Final line search alpha, max atom move = 1 3.55709e-10 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7016 | 1.7016 | 1.7016 | 0.0 | 73.44 Neigh | 0.30808 | 0.30808 | 0.30808 | 0.0 | 13.30 Comm | 0.08954 | 0.08954 | 0.08954 | 0.0 | 3.86 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.06 Other | | 0.2161 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 250 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816592 -3554.234 -3554.234 -6917.2066 1520.5736 -359.172 -21913.021 -3554.234 0 816600 -3554.3104 -3554.3104 -839.6024 -972.9272 804.96525 -2350.8452 -3554.3104 0 816700 -3554.3467 -3554.3467 -177.87613 -31.974684 -184.04846 -317.60525 -3554.3467 0 816800 -3554.3472 -3554.3472 -41.637934 -44.983788 -32.167619 -47.762395 -3554.3472 0 816900 -3554.3472 -3554.3472 -7.8729609 -14.386587 10.751822 -19.984119 -3554.3472 0 817000 -3554.3472 -3554.3472 2.5264562 3.1798463 1.5564453 2.843077 -3554.3472 0 817100 -3554.3472 -3554.3472 -0.7088753 -0.14918559 -0.80601182 -1.1714285 -3554.3472 0 817200 -3554.3472 -3554.3472 0.97885826 1.1391628 0.66678011 1.1306318 -3554.3472 0 817300 -3554.3472 -3554.3472 0.077759678 0.12950272 0.0492051 0.054571215 -3554.3472 0 817335 -3554.3472 -3554.3472 0.0044323924 0.026352674 0.0018348394 -0.014890336 -3554.3472 0 Loop time of 1.47869 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.23402903 -3554.34723352 -3554.34723352 Force two-norm initial, final = 24.1761 0.0001043 Force max component initial, final = 23.252 2.7951e-05 Final line search alpha, max atom move = 1 2.7951e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 68.24 Neigh | 0.28187 | 0.28187 | 0.28187 | 0.0 | 19.06 Comm | 0.05949 | 0.05949 | 0.05949 | 0.0 | 4.02 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.06 Other | | 0.1273 | | | 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: 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 = 254 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 : 817335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817335 -3555.9559 -3555.9559 -8199.9492 1424.3762 -367.067 -25657.157 -3555.9559 0 817400 -3556.1092 -3556.1092 -982.25259 -1517.3959 -428.91108 -1000.4508 -3556.1092 0 817500 -3556.1134 -3556.1134 -12.83961 -26.451408 11.989097 -24.056519 -3556.1134 0 817600 -3556.1136 -3556.1136 -9.1257254 -6.8053467 -9.8808554 -10.690974 -3556.1136 0 817700 -3556.1136 -3556.1136 -6.6592327 -21.667456 -9.7035409 11.393298 -3556.1136 0 817800 -3556.1136 -3556.1136 -5.2376625 -6.9819128 -4.2634004 -4.4676744 -3556.1136 0 817900 -3556.1136 -3556.1136 -0.094024662 -0.238319 -0.079587296 0.035832309 -3556.1136 0 818000 -3556.1136 -3556.1136 -0.1797732 -0.022275462 -0.18561348 -0.33143065 -3556.1136 0 818100 -3556.1136 -3556.1136 0.0019602411 0.0011807221 0.0024798106 0.0022201906 -3556.1136 0 818200 -3556.1136 -3556.1136 -4.2547964e-06 -1.1270159e-06 -5.7761763e-06 -5.861197e-06 -3556.1136 0 818300 -3556.1136 -3556.1136 -1.453259e-07 -1.087678e-07 -2.3946871e-07 -8.7741193e-08 -3556.1136 0 818400 -3556.1136 -3556.1136 3.9288676e-08 6.0293172e-08 -2.7319005e-09 6.0304757e-08 -3556.1136 0 818444 -3556.1136 -3556.1136 4.3042518e-09 -2.4904027e-08 -1.1597525e-07 1.5379203e-07 -3556.1136 0 Loop time of 2.31539 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.95588889 -3556.11360246 -3556.11360246 Force two-norm initial, final = 28.282 2.09698e-10 Force max component initial, final = 27.2144 1.63128e-10 Final line search alpha, max atom move = 1 1.63128e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6518 | 1.6518 | 1.6518 | 0.0 | 71.34 Neigh | 0.34785 | 0.34785 | 0.34785 | 0.0 | 15.02 Comm | 0.091133 | 0.091133 | 0.091133 | 0.0 | 3.94 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.06 Other | | 0.2229 | | | 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: 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 = 282 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818444 -3557.9741 -3557.9741 -9377.4972 1132.7729 -259.269 -29005.996 -3557.9741 0 818500 -3558.173 -3558.173 1689.7816 2841.5646 651.58496 1576.1952 -3558.173 0 818600 -3558.1804 -3558.1804 -450.187 -642.71852 -152.05007 -555.7924 -3558.1804 0 818700 -3558.1809 -3558.1809 11.858971 30.969224 2.2781112 2.3295766 -3558.1809 0 818800 -3558.1809 -3558.1809 3.1188677 7.449204 3.189777 -1.282378 -3558.1809 0 818900 -3558.1809 -3558.1809 3.2233735 1.4772246 -7.7853214 15.978217 -3558.1809 0 819000 -3558.1809 -3558.1809 0.36221761 0.61255153 0.61290308 -0.13880176 -3558.1809 0 819100 -3558.1809 -3558.1809 0.59661763 -0.027112016 0.91462021 0.9023447 -3558.1809 0 819200 -3558.1809 -3558.1809 -0.51349783 -1.5381639 -0.011601681 0.0092721315 -3558.1809 0 819300 -3558.1809 -3558.1809 -0.076129733 -0.084869904 -0.12882564 -0.014693652 -3558.1809 0 819400 -3558.1809 -3558.1809 -0.0014127384 -0.0011111858 -0.00034868874 -0.0027783406 -3558.1809 0 819500 -3558.1809 -3558.1809 -2.7942674e-06 -3.2483897e-06 -2.2765142e-06 -2.8578984e-06 -3558.1809 0 819600 -3558.1809 -3558.1809 4.1379829e-07 3.9831116e-07 7.0324508e-07 1.3983861e-07 -3558.1809 0 819608 -3558.1809 -3558.1809 9.2034705e-08 6.2537746e-07 3.4681269e-08 -3.8395462e-07 -3558.1809 0 Loop time of 2.20974 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.97407814 -3558.18089917 -3558.18089917 Force two-norm initial, final = 31.9604 7.81492e-10 Force max component initial, final = 30.7527 6.62647e-10 Final line search alpha, max atom move = 1 6.62647e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6136 | 1.6136 | 1.6136 | 0.0 | 73.02 Neigh | 0.30139 | 0.30139 | 0.30139 | 0.0 | 13.64 Comm | 0.086134 | 0.086134 | 0.086134 | 0.0 | 3.90 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.06 Other | | 0.207 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 256 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 : 819608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819608 -3560.2801 -3560.2801 -10333.793 861.78305 -62.58799 -31800.574 -3560.2801 0 819700 -3560.5321 -3560.5321 -441.39728 412.98994 -653.94769 -1083.2341 -3560.5321 0 819800 -3560.5351 -3560.5351 20.195284 24.895181 24.897536 10.793133 -3560.5351 0 819900 -3560.5352 -3560.5352 0.32012978 -5.0657332 -15.912255 21.938378 -3560.5352 0 820000 -3560.5353 -3560.5353 2.617141 0.94715652 0.051974097 6.8522925 -3560.5353 0 820100 -3560.5353 -3560.5353 7.5018435 2.6754692 7.8661745 11.963887 -3560.5353 0 820200 -3560.5353 -3560.5353 0.8040676 3.8122007 -1.5229617 0.12296373 -3560.5353 0 820300 -3560.5353 -3560.5353 -0.15835583 0.34400071 -1.1287178 0.3096496 -3560.5353 0 820400 -3560.5353 -3560.5353 0.17716473 0.15088511 0.074485172 0.30612391 -3560.5353 0 820487 -3560.5353 -3560.5353 0.0079065531 0.054016424 -0.034562396 0.0042656307 -3560.5353 0 Loop time of 1.89805 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.28012305 -3560.53527184 -3560.53527184 Force two-norm initial, final = 35.0451 8.00591e-05 Force max component initial, final = 33.6982 5.72026e-05 Final line search alpha, max atom move = 1 5.72026e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 65.20 Neigh | 0.42 | 0.42 | 0.42 | 0.0 | 22.13 Comm | 0.077494 | 0.077494 | 0.077494 | 0.0 | 4.08 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.06 Other | | 0.1616 | | | 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: 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 = 347 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820487 -3562.8277 -3562.8277 -11224.28 167.92732 181.19818 -34021.965 -3562.8277 0 820500 -3563.0616 -3563.0616 -1523.0876 -496.5707 -1630.339 -2442.353 -3563.0616 0 820600 -3563.1204 -3563.1204 165.20234 -265.43301 -695.48205 1456.5221 -3563.1204 0 820700 -3563.1219 -3563.1219 -54.945085 -6.5740078 -74.500426 -83.760823 -3563.1219 0 820800 -3563.1219 -3563.1219 31.478874 52.657488 5.4067935 36.37234 -3563.1219 0 820900 -3563.1219 -3563.1219 0.25482371 -1.4556531 1.4998809 0.72024328 -3563.1219 0 821000 -3563.1219 -3563.1219 0.39164465 0.83071317 -1.6129888 1.9572096 -3563.1219 0 821100 -3563.1219 -3563.1219 0.22256509 0.039701975 1.0535063 -0.42551299 -3563.1219 0 821200 -3563.1219 -3563.1219 0.036576063 0.18154003 0.030654494 -0.10246634 -3563.1219 0 821300 -3563.1219 -3563.1219 -0.024315192 -0.017566762 -0.029680337 -0.025698477 -3563.1219 0 821317 -3563.1219 -3563.1219 -0.011683266 -7.5610175e-05 0.094482856 -0.12945704 -3563.1219 0 Loop time of 1.69763 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 = -3562.82767674 -3563.12194418 -3563.12194418 Force two-norm initial, final = 37.4801 0.000170271 Force max component initial, final = 36.0321 0.000137114 Final line search alpha, max atom move = 1 0.000137114 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 69.09 Neigh | 0.30641 | 0.30641 | 0.30641 | 0.0 | 18.05 Comm | 0.066921 | 0.066921 | 0.066921 | 0.0 | 3.94 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.06 Other | | 0.1502 | | | 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: 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 = 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 : 821317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821317 -3565.5139 -3565.5139 -11590.646 -973.9011 467.01175 -34265.048 -3565.5139 0 821400 -3565.8166 -3565.8166 207.06655 34.809068 559.6346 26.755969 -3565.8166 0 821500 -3565.8209 -3565.8209 384.10306 679.88144 304.43624 167.99151 -3565.8209 0 821600 -3565.8213 -3565.8213 4.4445577 -15.011393 -2.9553803 31.300446 -3565.8213 0 821700 -3565.8214 -3565.8214 14.343883 -9.2842782 13.677971 38.637955 -3565.8214 0 821800 -3565.8214 -3565.8214 1.1135462 1.8146482 0.46379803 1.0621925 -3565.8214 0 821900 -3565.8214 -3565.8214 0.38169509 1.1159442 -0.20714815 0.23628925 -3565.8214 0 822000 -3565.8214 -3565.8214 1.4551789 0.26950499 1.9078397 2.1881921 -3565.8214 0 822100 -3565.8214 -3565.8214 -0.37163994 -1.552604 1.1890129 -0.7513287 -3565.8214 0 822200 -3565.8214 -3565.8214 -0.11535988 0.074369936 -0.47099298 0.050543396 -3565.8214 0 822300 -3565.8214 -3565.8214 -0.0053695434 -0.035504009 -0.015975982 0.03537136 -3565.8214 0 822400 -3565.8214 -3565.8214 -8.0112584e-05 0.00058482084 -0.00012253129 -0.00070262731 -3565.8214 0 822479 -3565.8214 -3565.8214 -3.8738754e-06 -2.5777285e-05 2.4473092e-06 1.1708349e-05 -3565.8214 0 Loop time of 2.31495 on 1 procs for 1162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.51385501 -3565.8213765 -3565.8213765 Force two-norm initial, final = 37.8066 9.5683e-08 Force max component initial, final = 36.2687 2.72657e-08 Final line search alpha, max atom move = 1 2.72657e-08 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 71.71 Neigh | 0.34972 | 0.34972 | 0.34972 | 0.0 | 15.11 Comm | 0.089612 | 0.089612 | 0.089612 | 0.0 | 3.87 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.06 Other | | 0.2139 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 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 : 822479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822479 -3568.1496 -3568.1496 -11286.845 -2450.6512 1100.039 -32509.922 -3568.1496 0 822500 -3568.3994 -3568.3994 955.03998 2348.3564 382.48623 134.27735 -3568.3994 0 822600 -3568.4284 -3568.4284 76.822003 431.60728 12.195807 -213.33708 -3568.4284 0 822700 -3568.4287 -3568.4287 -6.1135633 -8.3419878 -7.5276487 -2.4710533 -3568.4287 0 822800 -3568.4287 -3568.4287 -4.2960402 -8.8707874 11.090721 -15.108054 -3568.4287 0 822900 -3568.4287 -3568.4287 2.9900836 -6.5874271 9.2259799 6.3316979 -3568.4287 0 823000 -3568.4287 -3568.4287 -0.14524561 -0.13018631 0.20358433 -0.50913486 -3568.4287 0 823100 -3568.4287 -3568.4287 -0.11464869 -0.3065734 0.15013921 -0.18751188 -3568.4287 0 823200 -3568.4287 -3568.4287 -0.009088392 -0.0070302957 0.016191329 -0.03642621 -3568.4287 0 823300 -3568.4287 -3568.4287 -0.00091491203 -0.00062473689 -0.0004292343 -0.0016907649 -3568.4287 0 823400 -3568.4287 -3568.4287 -4.6590694e-05 5.5758465e-06 -8.1407982e-05 -6.3939948e-05 -3568.4287 0 823500 -3568.4287 -3568.4287 -3.0576726e-07 -2.779884e-08 -1.8047923e-06 9.1528938e-07 -3568.4287 0 823600 -3568.4287 -3568.4287 3.3935011e-07 1.3850358e-06 2.2719962e-07 -5.9418505e-07 -3568.4287 0 823670 -3568.4287 -3568.4287 -5.3288809e-09 3.6379219e-08 -1.5295297e-08 -3.7070564e-08 -3568.4287 0 Loop time of 2.50926 on 1 procs for 1191 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 = -3568.14960619 -3568.42871767 -3568.42871767 Force two-norm initial, final = 35.9817 7.42398e-11 Force max component initial, final = 34.3913 3.92194e-11 Final line search alpha, max atom move = 1 3.92194e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8559 | 1.8559 | 1.8559 | 0.0 | 73.96 Neigh | 0.31644 | 0.31644 | 0.31644 | 0.0 | 12.61 Comm | 0.092494 | 0.092494 | 0.092494 | 0.0 | 3.69 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.06 Other | | 0.2426 | | | 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: 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 = 268 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 : 823670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823670 -3570.4483 -3570.4483 -9606.7134 -3904.6854 2332.8226 -27248.277 -3570.4483 0 823700 -3570.6275 -3570.6275 -3805.8619 -2476.5878 -4553.7448 -4387.253 -3570.6275 0 823800 -3570.6444 -3570.6444 53.465857 -36.780891 245.79826 -48.619794 -3570.6444 0 823900 -3570.6454 -3570.6454 -43.082334 -77.524592 -73.151618 21.429208 -3570.6454 0 824000 -3570.6454 -3570.6454 -36.039024 -38.917478 -70.292366 1.0927727 -3570.6454 0 824100 -3570.6454 -3570.6454 -1.4686995 -2.5790523 4.1604058 -5.987452 -3570.6454 0 824200 -3570.6454 -3570.6454 -10.979868 -11.174756 -4.7845899 -16.980258 -3570.6454 0 824300 -3570.6454 -3570.6454 0.34677775 -0.63971853 1.1217494 0.55830234 -3570.6454 0 824366 -3570.6454 -3570.6454 -0.30190395 -0.39113552 -0.21111608 -0.30346026 -3570.6454 0 Loop time of 1.94739 on 1 procs for 696 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 = -3570.44831329 -3570.64544789 -3570.64544789 Force two-norm initial, final = 30.4784 0.000636424 Force max component initial, final = 28.8097 0.000413354 Final line search alpha, max atom move = 1 0.000413354 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1185 | 1.1185 | 1.1185 | 0.0 | 57.43 Neigh | 0.5764 | 0.5764 | 0.5764 | 0.0 | 29.60 Comm | 0.073576 | 0.073576 | 0.073576 | 0.0 | 3.78 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.04 Other | | 0.1779 | | | 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: 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 = 356 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824366 -3572.0486 -3572.0486 -6636.9455 -5333.5467 3850.9292 -18428.219 -3572.0486 0 824400 -3572.1306 -3572.1306 -298.92105 -311.38466 -131.88613 -453.49237 -3572.1306 0 824500 -3572.1374 -3572.1374 251.17394 1123.8817 397.9073 -768.26719 -3572.1374 0 824600 -3572.1376 -3572.1376 43.022307 45.044863 63.572903 20.449157 -3572.1376 0 824700 -3572.1376 -3572.1376 5.7080444 9.7285819 0.70399004 6.6915614 -3572.1376 0 824800 -3572.1376 -3572.1376 -0.37388748 -1.2245267 -0.09802354 0.20088783 -3572.1376 0 824900 -3572.1376 -3572.1376 0.040671219 -0.20774096 -0.63574192 0.96549654 -3572.1376 0 825000 -3572.1376 -3572.1376 -0.16208834 -0.17195485 0.20167955 -0.51598974 -3572.1376 0 825100 -3572.1376 -3572.1376 -0.48047024 0.37699451 -0.75345795 -1.0649473 -3572.1376 0 825200 -3572.1376 -3572.1376 -0.019903403 -0.0809145 0.03740277 -0.016198478 -3572.1376 0 825300 -3572.1376 -3572.1376 -0.014211362 -0.039588311 0.0074001551 -0.01044593 -3572.1376 0 825400 -3572.1376 -3572.1376 -0.0028976567 -0.00043192611 -0.0066607391 -0.0016003048 -3572.1376 0 825500 -3572.1376 -3572.1376 -0.0020006183 -0.0015655528 -0.0030187981 -0.001417504 -3572.1376 0 825600 -3572.1376 -3572.1376 -4.780769e-05 0.00014602437 7.0049159e-06 -0.00029645236 -3572.1376 0 825700 -3572.1376 -3572.1376 -7.4776331e-07 -2.8246106e-06 -2.1272892e-06 2.7086098e-06 -3572.1376 0 825800 -3572.1376 -3572.1376 2.1842332e-06 3.2081863e-06 1.9730092e-06 1.3715041e-06 -3572.1376 0 825900 -3572.1376 -3572.1376 2.373877e-07 -7.9820894e-09 4.2038622e-07 2.9975896e-07 -3572.1376 0 825972 -3572.1376 -3572.1376 -2.8465375e-07 -5.5540851e-07 -1.6247845e-07 -1.3607429e-07 -3572.1376 0 Loop time of 4.39067 on 1 procs for 1606 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 = -3572.04858209 -3572.13759876 -3572.13759876 Force two-norm initial, final = 21.5237 8.09098e-10 Force max component initial, final = 19.476 5.8685e-10 Final line search alpha, max atom move = 1 5.8685e-10 Iterations, force evaluations = 1606 3212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4696 | 3.4696 | 3.4696 | 0.0 | 79.02 Neigh | 0.32358 | 0.32358 | 0.32358 | 0.0 | 7.37 Comm | 0.16899 | 0.16899 | 0.16899 | 0.0 | 3.85 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Modify | 0.025824 | 0.025824 | 0.025824 | 0.0 | 0.59 Other | | 0.4023 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 242 Dangerous builds = 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 : 825972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825972 -3572.6808 -3572.6808 -2643.8461 -6553.2675 5544.0745 -6922.3451 -3572.6808 0 826000 -3572.6928 -3572.6928 107.87289 111.33423 -44.873587 257.15803 -3572.6928 0 826100 -3572.6938 -3572.6938 -13.598268 -16.116547 -17.704584 -6.9736748 -3572.6938 0 826200 -3572.6938 -3572.6938 28.471028 41.122054 16.991049 27.299982 -3572.6938 0 826300 -3572.6938 -3572.6938 0.39038694 -3.1825056 7.1486404 -2.7949739 -3572.6938 0 826400 -3572.6938 -3572.6938 1.6530552 3.13905 3.7545801 -1.9344645 -3572.6938 0 826500 -3572.6938 -3572.6938 0.045643359 0.71993835 -0.67418889 0.09118062 -3572.6938 0 826600 -3572.6938 -3572.6938 0.48933221 0.42104141 0.55838562 0.48856961 -3572.6938 0 826700 -3572.6938 -3572.6938 -0.02942397 -0.012808907 -0.016551549 -0.058911453 -3572.6938 0 826737 -3572.6938 -3572.6938 0.036709957 0.040189491 0.017961322 0.051979057 -3572.6938 0 Loop time of 2.80314 on 1 procs for 765 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 = -3572.68083034 -3572.69382049 -3572.69382049 Force two-norm initial, final = 11.8667 8.59206e-05 Force max component initial, final = 7.31388 5.49202e-05 Final line search alpha, max atom move = 1 5.49202e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0522 | 2.0522 | 2.0522 | 0.0 | 73.21 Neigh | 0.42715 | 0.42715 | 0.42715 | 0.0 | 15.24 Comm | 0.091068 | 0.091068 | 0.091068 | 0.0 | 3.25 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.03 Other | | 0.2316 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 180 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 : 826737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826737 -3572.3372 -3572.3372 1407.5597 -7117.0399 6785.4165 4554.3026 -3572.3372 0 826800 -3572.344 -3572.344 23.807286 -151.26592 9.777161 212.91062 -3572.344 0 826900 -3572.3442 -3572.3442 1.9625506 10.469985 7.6210888 -12.203423 -3572.3442 0 827000 -3572.3442 -3572.3442 2.2900795 2.3316503 3.9409339 0.5976543 -3572.3442 0 827100 -3572.3442 -3572.3442 -0.33471957 -3.3193907 1.0069369 1.3082951 -3572.3442 0 827200 -3572.3442 -3572.3442 0.45068324 0.6743904 -0.073645913 0.75130524 -3572.3442 0 827300 -3572.3442 -3572.3442 0.179818 -0.63953078 0.1276036 1.0513812 -3572.3442 0 827400 -3572.3442 -3572.3442 0.021930746 -0.025570409 0.097618245 -0.0062555974 -3572.3442 0 827500 -3572.3442 -3572.3442 -0.00068603902 -0.00064329416 -0.00067485149 -0.00073997142 -3572.3442 0 827577 -3572.3442 -3572.3442 9.5115697e-08 1.245529e-08 4.9060053e-08 2.2383175e-07 -3572.3442 0 Loop time of 2.48681 on 1 procs for 840 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 = -3572.33719801 -3572.34416973 -3572.34416973 Force two-norm initial, final = 11.5568 2.47688e-10 Force max component initial, final = 7.51881 2.3646e-10 Final line search alpha, max atom move = 1 2.3646e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8877 | 1.8877 | 1.8877 | 0.0 | 75.91 Neigh | 0.27436 | 0.27436 | 0.27436 | 0.0 | 11.03 Comm | 0.097918 | 0.097918 | 0.097918 | 0.0 | 3.94 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.04 Other | | 0.2255 | | | 9.07 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: 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 = 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 : 827577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827577 -3571.2814 -3571.2814 4876.529 -6693.4338 7331.1283 13991.892 -3571.2814 0 827600 -3571.3222 -3571.3222 -887.99433 -509.4347 -2349.8701 195.32185 -3571.3222 0 827700 -3571.3276 -3571.3276 83.851046 1271.451 -203.99393 -815.90391 -3571.3276 0 827800 -3571.328 -3571.328 -3.7689586 -2.8793999 -0.010417907 -8.4170581 -3571.328 0 827900 -3571.328 -3571.328 -52.483072 7.2476097 -58.441259 -106.25557 -3571.328 0 828000 -3571.328 -3571.328 0.94115298 0.49366744 3.0804216 -0.75063009 -3571.328 0 828100 -3571.328 -3571.328 0.050077203 -0.17271954 0.20528895 0.1176622 -3571.328 0 828200 -3571.328 -3571.328 0.27213269 0.29872329 0.50043498 0.017239799 -3571.328 0 828300 -3571.328 -3571.328 -2.0535109e-05 0.00036676495 -0.00038130805 -4.7062231e-05 -3571.328 0 828363 -3571.328 -3571.328 7.590784e-08 1.9562419e-07 -2.1624442e-07 2.4834375e-07 -3571.328 0 Loop time of 1.91793 on 1 procs for 786 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 = -3571.28144377 -3571.32803054 -3571.32803054 Force two-norm initial, final = 18.6925 5.64882e-10 Force max component initial, final = 14.7826 2.62362e-10 Final line search alpha, max atom move = 1 2.62362e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.269 | 1.269 | 1.269 | 0.0 | 66.16 Neigh | 0.40816 | 0.40816 | 0.40816 | 0.0 | 21.28 Comm | 0.070081 | 0.070081 | 0.070081 | 0.0 | 3.65 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.1697 | | | 8.85 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: 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 = 216 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 : 828363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828363 -3569.8778 -3569.8778 6854.961 -5967.0412 7124.1377 19407.786 -3569.8778 0 828400 -3569.9554 -3569.9554 -446.72429 -265.15995 -517.64259 -557.37032 -3569.9554 0 828500 -3569.9612 -3569.9612 1.1500904 181.70658 -69.442169 -108.81414 -3569.9612 0 828600 -3569.9613 -3569.9613 -24.724404 -38.466113 -44.31476 8.6076602 -3569.9613 0 828700 -3569.9613 -3569.9613 38.53662 1.4344779 90.158355 24.017026 -3569.9613 0 828800 -3569.9613 -3569.9613 -21.819072 -9.1456218 -29.442901 -26.868694 -3569.9613 0 828900 -3569.9613 -3569.9613 -0.84259134 -0.88465848 -0.70040058 -0.94271495 -3569.9613 0 829000 -3569.9613 -3569.9613 -0.15078897 -0.5695908 -0.28499809 0.40222199 -3569.9613 0 829003 -3569.9613 -3569.9613 0.15976406 -0.073709606 0.3289956 0.2240062 -3569.9613 0 Loop time of 1.83775 on 1 procs for 640 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 = -3569.87783083 -3569.96134168 -3569.96134168 Force two-norm initial, final = 23.5742 0.000462601 Force max component initial, final = 20.5083 0.000347698 Final line search alpha, max atom move = 1 0.000347698 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 70.94 Neigh | 0.30968 | 0.30968 | 0.30968 | 0.0 | 16.85 Comm | 0.068918 | 0.068918 | 0.068918 | 0.0 | 3.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.1545 | | | 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: 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 = 253 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829003 -3568.4172 -3568.4172 7351.4698 -5132.113 6489.3456 20697.177 -3568.4172 0 829100 -3568.5106 -3568.5106 4.6913216 -247.98454 183.59808 78.460428 -3568.5106 0 829200 -3568.5112 -3568.5112 42.322822 16.34761 100.25548 10.365378 -3568.5112 0 829300 -3568.5112 -3568.5112 -3.4273733 3.4759463 -2.7035637 -11.054502 -3568.5112 0 829400 -3568.5112 -3568.5112 22.455364 35.887569 29.730088 1.7484346 -3568.5112 0 829500 -3568.5112 -3568.5112 -1.3713499 -3.3820204 -2.0541316 1.3221024 -3568.5112 0 829600 -3568.5112 -3568.5112 0.14169368 0.13121207 0.10805411 0.18581487 -3568.5112 0 829700 -3568.5112 -3568.5112 0.05427816 0.055918538 -0.051731555 0.1586475 -3568.5112 0 829706 -3568.5112 -3568.5112 -0.034623073 -0.011107203 -0.035027555 -0.057734461 -3568.5112 0 Loop time of 1.80798 on 1 procs for 703 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 = -3568.41721262 -3568.51121006 -3568.51121006 Force two-norm initial, final = 24.4773 9.14504e-05 Force max component initial, final = 21.8764 6.10206e-05 Final line search alpha, max atom move = 1 6.10206e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 64.09 Neigh | 0.46558 | 0.46558 | 0.46558 | 0.0 | 25.75 Comm | 0.061492 | 0.061492 | 0.061492 | 0.0 | 3.40 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.1212 | | | 6.70 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 285 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 : 829706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829706 -3567.0764 -3567.0764 6858.8051 -4277.3215 5490.4785 19363.258 -3567.0764 0 829800 -3567.1567 -3567.1567 -117.53265 -127.91968 -112.68449 -111.99377 -3567.1567 0 829900 -3567.1583 -3567.1583 -35.571692 -105.31517 33.599158 -34.999064 -3567.1583 0 830000 -3567.1583 -3567.1583 0.12576923 39.254831 -29.995067 -8.8824565 -3567.1583 0 830100 -3567.1583 -3567.1583 -5.3844495 -9.0929383 0.57052112 -7.6309313 -3567.1583 0 830200 -3567.1583 -3567.1583 -2.3845927 1.3655852 -6.2214442 -2.2979189 -3567.1583 0 830300 -3567.1583 -3567.1583 0.27281766 -0.24585067 0.068037697 0.99626596 -3567.1583 0 830400 -3567.1583 -3567.1583 0.040837403 -0.020499887 0.17174591 -0.028733811 -3567.1583 0 830500 -3567.1583 -3567.1583 -0.00022349792 -0.00019399569 0.0016810891 -0.0021575872 -3567.1583 0 830555 -3567.1583 -3567.1583 -3.6242881e-05 0.00082002045 -0.00018018083 -0.00074856826 -3567.1583 0 Loop time of 1.83662 on 1 procs for 849 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 = -3567.07639519 -3567.15830383 -3567.15830383 Force two-norm initial, final = 22.619 1.20752e-06 Force max component initial, final = 20.4724 8.67316e-07 Final line search alpha, max atom move = 1 8.67316e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2847 | 1.2847 | 1.2847 | 0.0 | 69.95 Neigh | 0.31541 | 0.31541 | 0.31541 | 0.0 | 17.17 Comm | 0.060854 | 0.060854 | 0.060854 | 0.0 | 3.31 Output | 0.0040679 | 0.0040679 | 0.0040679 | 0.0 | 0.22 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.1707 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 243 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 : 830555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830555 -3565.9482 -3565.9482 5816.6843 -3412.0294 4352.8519 16509.23 -3565.9482 0 830600 -3566.005 -3566.005 83.337816 -494.91953 665.45567 79.477311 -3566.005 0 830700 -3566.0076 -3566.0076 81.933598 104.18873 29.525266 112.0868 -3566.0076 0 830800 -3566.0077 -3566.0077 -10.710316 -12.17912 -15.898726 -4.053102 -3566.0077 0 830900 -3566.0077 -3566.0077 -2.8706803 -3.5241761 -1.6406401 -3.4472247 -3566.0077 0 831000 -3566.0077 -3566.0077 -1.1985792 1.7890768 -3.8874397 -1.4973749 -3566.0077 0 831100 -3566.0077 -3566.0077 -0.17768291 -0.21155909 -0.13053814 -0.1909515 -3566.0077 0 831200 -3566.0077 -3566.0077 0.097981908 0.14468839 0.13169972 0.017557613 -3566.0077 0 831300 -3566.0077 -3566.0077 -0.02315852 -0.0073482385 -0.015293898 -0.046833423 -3566.0077 0 831400 -3566.0077 -3566.0077 -0.00019407464 -3.3667482e-05 -0.00017608862 -0.0003724678 -3566.0077 0 831500 -3566.0077 -3566.0077 2.8772177e-06 3.3488379e-06 2.9950066e-06 2.2878084e-06 -3566.0077 0 831557 -3566.0077 -3566.0077 9.6527574e-08 7.64331e-08 1.2439125e-07 8.8758368e-08 -3566.0077 0 Loop time of 2.01783 on 1 procs for 1002 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 = -3565.94824838 -3566.00767099 -3566.00767099 Force two-norm initial, final = 19.1442 2.38325e-10 Force max component initial, final = 17.4596 1.31578e-10 Final line search alpha, max atom move = 1 1.31578e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 77.76 Neigh | 0.21881 | 0.21881 | 0.21881 | 0.0 | 10.84 Comm | 0.067227 | 0.067227 | 0.067227 | 0.0 | 3.33 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.06 Other | | 0.1612 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 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 : 831557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831557 -3565.0843 -3565.0843 4672.5981 -2262.1274 3352.7123 12927.209 -3565.0843 0 831600 -3565.1182 -3565.1182 404.52013 -63.576732 1471.6228 -194.4857 -3565.1182 0 831700 -3565.1202 -3565.1202 -83.294339 -39.516564 157.16823 -367.53468 -3565.1202 0 831800 -3565.1203 -3565.1203 3.8292046 3.9545766 6.803631 0.72940622 -3565.1203 0 831900 -3565.1204 -3565.1204 -7.7169454 -13.981086 3.5877957 -12.757546 -3565.1204 0 832000 -3565.1204 -3565.1204 -0.24926188 -0.19763216 -0.51125072 -0.038902766 -3565.1204 0 832100 -3565.1204 -3565.1204 -0.32264545 -0.27421668 -0.39536475 -0.29835491 -3565.1204 0 832200 -3565.1204 -3565.1204 0.088677659 -0.025106411 0.16118919 0.12995019 -3565.1204 0 832300 -3565.1204 -3565.1204 0.027503858 0.03637649 0.044855091 0.0012799925 -3565.1204 0 832400 -3565.1204 -3565.1204 0.011474628 0.016375793 0.0093546901 0.0086934003 -3565.1204 0 832500 -3565.1204 -3565.1204 0.00030676302 0.00043212166 -0.00011829586 0.00060646327 -3565.1204 0 832600 -3565.1204 -3565.1204 1.0051445e-05 5.2857147e-06 -7.2559003e-06 3.212452e-05 -3565.1204 0 832631 -3565.1204 -3565.1204 -2.5478203e-05 -3.0101833e-05 -2.1474424e-05 -2.4858353e-05 -3565.1204 0 Loop time of 2.06863 on 1 procs for 1074 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 = -3565.08432845 -3565.12035093 -3565.12035093 Force two-norm initial, final = 14.8841 5.32414e-08 Force max component initial, final = 13.6746 3.18498e-08 Final line search alpha, max atom move = 1 3.18498e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 75.91 Neigh | 0.23369 | 0.23369 | 0.23369 | 0.0 | 11.30 Comm | 0.071759 | 0.071759 | 0.071759 | 0.0 | 3.47 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.06 Other | | 0.1916 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 832631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832631 -3564.5079 -3564.5079 2915.0248 -1804.5773 2054.3266 8495.325 -3564.5079 0 832700 -3564.5237 -3564.5237 -202.40948 -356.49297 130.19635 -380.93181 -3564.5237 0 832800 -3564.5239 -3564.5239 -8.1840651 -5.0089383 4.4281243 -23.971381 -3564.5239 0 832900 -3564.5239 -3564.5239 -2.8242641 -3.5998928 -2.4705085 -2.402391 -3564.5239 0 833000 -3564.5239 -3564.5239 -2.0511656 -2.2991685 -2.0213359 -1.8329926 -3564.5239 0 833100 -3564.5239 -3564.5239 0.34224709 -0.26787348 -1.1918305 2.4864453 -3564.5239 0 833172 -3564.5239 -3564.5239 -0.0062668964 -0.89676232 -0.28963109 1.1675927 -3564.5239 0 Loop time of 1.15593 on 1 procs for 541 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 = -3564.50786537 -3564.52391868 -3564.52391868 Force two-norm initial, final = 9.81422 0.00185099 Force max component initial, final = 8.98825 0.00123532 Final line search alpha, max atom move = 1 0.00123532 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75572 | 0.75572 | 0.75572 | 0.0 | 65.38 Neigh | 0.26462 | 0.26462 | 0.26462 | 0.0 | 22.89 Comm | 0.045668 | 0.045668 | 0.045668 | 0.0 | 3.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.08921 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 220 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833172 -3564.2291 -3564.2291 1487.2201 -740.25133 1005.2834 4196.6282 -3564.2291 0 833200 -3564.2327 -3564.2327 29.998637 -289.05912 -248.2484 627.30344 -3564.2327 0 833300 -3564.2331 -3564.2331 2.1717678 41.135353 -19.46274 -15.15731 -3564.2331 0 833400 -3564.2331 -3564.2331 -2.9133267 -8.6274536 1.0987501 -1.2112766 -3564.2331 0 833500 -3564.2331 -3564.2331 -0.86587079 0.035963785 1.7275768 -4.3611529 -3564.2331 0 833600 -3564.2331 -3564.2331 -0.78484824 -1.5486886 -0.45591845 -0.34993764 -3564.2331 0 833700 -3564.2331 -3564.2331 -0.00058125746 -1.868847e-05 -0.0032449805 0.0015198966 -3564.2331 0 833800 -3564.2331 -3564.2331 1.8344408e-07 -4.2741862e-07 -1.9883663e-06 2.9661172e-06 -3564.2331 0 833868 -3564.2331 -3564.2331 -1.561001e-09 -4.5413758e-11 -1.029624e-07 9.8324812e-08 -3564.2331 0 Loop time of 1.67636 on 1 procs for 696 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 = -3564.22912376 -3564.2330552 -3564.2330552 Force two-norm initial, final = 4.81422 2.28887e-10 Force max component initial, final = 4.44069 1.08957e-10 Final line search alpha, max atom move = 1 1.08957e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 77.47 Neigh | 0.15731 | 0.15731 | 0.15731 | 0.0 | 9.38 Comm | 0.070092 | 0.070092 | 0.070092 | 0.0 | 4.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.05 Other | | 0.1493 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 138 Dangerous builds = 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 : 833868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833868 -3564.2497 -3564.2497 -69.307144 36.623456 -42.562588 -201.9823 -3564.2497 0 833900 -3564.2497 -3564.2497 -4.3545721 -13.915457 -1.6880842 2.5398247 -3564.2497 0 834000 -3564.2497 -3564.2497 -1.2335612 -1.0334455 -1.679012 -0.9882263 -3564.2497 0 834100 -3564.2497 -3564.2497 -0.80661369 -0.9432836 -1.1549051 -0.32165237 -3564.2497 0 834200 -3564.2497 -3564.2497 0.054709109 -0.26465222 -0.011913733 0.44069328 -3564.2497 0 834300 -3564.2497 -3564.2497 0.0049295292 0.027653125 0.0049981293 -0.017862666 -3564.2497 0 834400 -3564.2497 -3564.2497 8.764939e-05 0.00055581954 -0.00037190824 7.9036877e-05 -3564.2497 0 834477 -3564.2497 -3564.2497 -3.1241929e-05 -8.6754107e-06 -3.6328832e-05 -4.8721543e-05 -3564.2497 0 Loop time of 1.11561 on 1 procs for 609 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 = -3564.24970849 -3564.24971677 -3564.24971677 Force two-norm initial, final = 0.229191 1.12374e-07 Force max component initial, final = 0.213742 5.15583e-08 Final line search alpha, max atom move = 1 5.15583e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93664 | 0.93664 | 0.93664 | 0.0 | 83.96 Neigh | 0.043228 | 0.043228 | 0.043228 | 0.0 | 3.87 Comm | 0.035199 | 0.035199 | 0.035199 | 0.0 | 3.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.09976 | | | 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: 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 = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834477 -3564.571 -3564.571 -1562.9558 860.5717 -1009.863 -4539.5762 -3564.571 0 834500 -3564.5751 -3564.5751 -93.233728 -124.557 -182.48302 27.338841 -3564.5751 0 834600 -3564.5756 -3564.5756 21.719635 7.8377776 -23.641123 80.962252 -3564.5756 0 834700 -3564.5756 -3564.5756 -2.4441358 -6.7815137 -1.6889712 1.1380775 -3564.5756 0 834800 -3564.5756 -3564.5756 -0.74799786 -0.71618851 -0.60943898 -0.91836608 -3564.5756 0 834900 -3564.5756 -3564.5756 -1.122511 -2.8295856 1.7493605 -2.2873078 -3564.5756 0 834904 -3564.5756 -3564.5756 0.7903836 -0.0062033779 1.5383621 0.83899208 -3564.5756 0 Loop time of 0.858304 on 1 procs for 427 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 = -3564.57099723 -3564.57561103 -3564.57561103 Force two-norm initial, final = 5.19299 0.00195704 Force max component initial, final = 4.80387 0.00162782 Final line search alpha, max atom move = 1 0.00162782 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55727 | 0.55727 | 0.55727 | 0.0 | 64.93 Neigh | 0.19784 | 0.19784 | 0.19784 | 0.0 | 23.05 Comm | 0.034194 | 0.034194 | 0.034194 | 0.0 | 3.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.06844 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 834904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834904 -3565.1902 -3565.1902 -2960.1735 1713.9067 -2086.3214 -8508.1058 -3565.1902 0 835000 -3565.207 -3565.207 220.08582 444.49647 513.21614 -297.45516 -3565.207 0 835100 -3565.2071 -3565.2071 -7.8568995 -2.5812727 -0.90961233 -20.079813 -3565.2071 0 835200 -3565.2071 -3565.2071 -1.7693633 2.3305832 -4.4347788 -3.2038943 -3565.2071 0 835300 -3565.2071 -3565.2071 1.5694238 2.5346677 1.1936548 0.97994908 -3565.2071 0 835400 -3565.2071 -3565.2071 -0.067774352 -0.32397451 0.094759019 0.025892437 -3565.2071 0 835500 -3565.2071 -3565.2071 0.0077643772 0.012107414 -0.0092674241 0.020453142 -3565.2071 0 835600 -3565.2071 -3565.2071 0.00015410242 9.6669134e-05 0.00026460165 0.00010103649 -3565.2071 0 835700 -3565.2071 -3565.2071 2.915065e-09 -3.5528831e-08 -9.3501601e-09 5.3624186e-08 -3565.2071 0 835720 -3565.2071 -3565.2071 6.6609921e-08 -1.1675023e-07 -8.0113345e-08 3.9669334e-07 -3565.2071 0 Loop time of 2.84305 on 1 procs for 816 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 = -3565.19015885 -3565.20714811 -3565.20714811 Force two-norm initial, final = 9.81009 4.65647e-10 Force max component initial, final = 9.00283 4.19766e-10 Final line search alpha, max atom move = 1 4.19766e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9462 | 1.9462 | 1.9462 | 0.0 | 68.45 Neigh | 0.41028 | 0.41028 | 0.41028 | 0.0 | 14.43 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 5.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.03 Other | | 0.3399 | | | 11.96 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 204 Dangerous builds = 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 : 835720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835720 -3566.0922 -3566.0922 -4292.3095 2372.1422 -3037.6121 -12211.459 -3566.0922 0 835800 -3566.1276 -3566.1276 -88.466356 -250.31137 -33.225158 18.137457 -3566.1276 0 835900 -3566.1279 -3566.1279 21.685651 41.879934 14.627364 8.5496544 -3566.1279 0 836000 -3566.128 -3566.128 1.9563462 1.1726591 2.9343774 1.7620021 -3566.128 0 836100 -3566.128 -3566.128 -8.0682346 -9.2857678 -10.51698 -4.4019562 -3566.128 0 836200 -3566.128 -3566.128 0.68247121 1.1972375 0.24017125 0.6100049 -3566.128 0 Loop time of 1.76227 on 1 procs for 480 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.09220819 -3566.12795849 -3566.12795849 Force two-norm initial, final = 14.0767 0.00159203 Force max component initial, final = 12.9198 0.00126638 Final line search alpha, max atom move = 1 0.00126638 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 59.58 Neigh | 0.44174 | 0.44174 | 0.44174 | 0.0 | 25.07 Comm | 0.053092 | 0.053092 | 0.053092 | 0.0 | 3.01 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.2168 | | | 12.30 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: 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 = 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 : 836200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836200 -3567.2477 -3567.2477 -5402.3809 3146.8911 -4002.0629 -15351.971 -3567.2477 0 836300 -3567.3049 -3567.3049 37.717685 37.902586 86.044045 -10.793576 -3567.3049 0 836400 -3567.3055 -3567.3055 -3.4142201 1.2260371 -8.2085504 -3.2601471 -3567.3055 0 836500 -3567.3055 -3567.3055 0.48460348 4.8913661 0.72434043 -4.1618961 -3567.3055 0 836600 -3567.3055 -3567.3055 0.16042375 -0.7785847 2.8286079 -1.5687519 -3567.3055 0 836700 -3567.3055 -3567.3055 -0.069693959 -0.071562225 0.0045612844 -0.14208094 -3567.3055 0 836800 -3567.3055 -3567.3055 0.00012612221 0.0018384645 -0.00036349641 -0.0010966015 -3567.3055 0 836856 -3567.3055 -3567.3055 2.4657075e-05 -0.00029313195 -7.6795166e-05 0.00044389835 -3567.3055 0 Loop time of 1.2791 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.24772723 -3567.30550531 -3567.30550531 Force two-norm initial, final = 17.7786 6.16515e-07 Force max component initial, final = 16.2394 4.69573e-07 Final line search alpha, max atom move = 1 4.69573e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9045 | 0.9045 | 0.9045 | 0.0 | 70.71 Neigh | 0.20327 | 0.20327 | 0.20327 | 0.0 | 15.89 Comm | 0.051324 | 0.051324 | 0.051324 | 0.0 | 4.01 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1191 | | | 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: 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 = 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 : 836856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836856 -3568.6024 -3568.6024 -6313.151 3774.9812 -4992.845 -17721.589 -3568.6024 0 836900 -3568.6758 -3568.6758 -1022.8566 -390.40665 -2666.3592 -11.804036 -3568.6758 0 837000 -3568.6803 -3568.6803 -19.17816 142.05737 145.23629 -344.82814 -3568.6803 0 837100 -3568.6804 -3568.6804 38.894862 89.07936 76.277462 -48.672237 -3568.6804 0 837200 -3568.6804 -3568.6804 1.8748597 -3.6607534 6.6632642 2.6220681 -3568.6804 0 837300 -3568.6804 -3568.6804 2.4473517 -9.1165804 9.7495093 6.7091263 -3568.6804 0 837400 -3568.6804 -3568.6804 1.4128538 0.1496757 1.3295255 2.7593601 -3568.6804 0 837500 -3568.6804 -3568.6804 -0.30778639 -0.20912051 -0.1840167 -0.53022196 -3568.6804 0 837600 -3568.6804 -3568.6804 0.11480244 0.070589331 -0.29953491 0.57335289 -3568.6804 0 837700 -3568.6804 -3568.6804 0.014861596 0.075601862 0.022445672 -0.053462747 -3568.6804 0 837800 -3568.6804 -3568.6804 0.0031435533 0.0052246607 0.0030110361 0.0011949632 -3568.6804 0 837900 -3568.6804 -3568.6804 0.0059648267 0.00756183 0.010138363 0.00019428715 -3568.6804 0 838000 -3568.6804 -3568.6804 -3.3382186e-07 -2.5241028e-06 -2.8302025e-06 4.3528397e-06 -3568.6804 0 838032 -3568.6804 -3568.6804 -3.0872713e-07 -4.1470331e-06 -1.4391789e-07 3.3647696e-06 -3568.6804 0 Loop time of 2.49112 on 1 procs for 1176 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 = -3568.60237834 -3568.68038838 -3568.68038838 Force two-norm initial, final = 20.6461 5.67106e-09 Force max component initial, final = 18.7415 4.384e-09 Final line search alpha, max atom move = 1 4.384e-09 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7465 | 1.7465 | 1.7465 | 0.0 | 70.11 Neigh | 0.33845 | 0.33845 | 0.33845 | 0.0 | 13.59 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 4.45 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.05 Other | | 0.2937 | | | 11.79 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: 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 = 266 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838032 -3570.0531 -3570.0531 -6496.6995 4719.0608 -5778.9133 -18430.246 -3570.0531 0 838100 -3570.1372 -3570.1372 -514.24145 -501.76608 -1424.8661 383.9078 -3570.1372 0 838200 -3570.1397 -3570.1397 23.346663 -8.1487391 61.082359 17.106369 -3570.1397 0 838300 -3570.1398 -3570.1398 21.641797 7.5265369 36.334963 21.063891 -3570.1398 0 838400 -3570.1398 -3570.1398 0.62304236 0.82606723 1.079491 -0.03643116 -3570.1398 0 838500 -3570.1398 -3570.1398 3.1144131 3.4857869 2.8310033 3.026449 -3570.1398 0 838546 -3570.1398 -3570.1398 -0.13681624 -0.25233557 -0.11392836 -0.044184771 -3570.1398 0 Loop time of 1.538 on 1 procs for 514 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 = -3570.05314599 -3570.1397778 -3570.1397778 Force two-norm initial, final = 21.8307 0.000305283 Force max component initial, final = 19.4854 0.000266668 Final line search alpha, max atom move = 1 0.000266668 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94647 | 0.94647 | 0.94647 | 0.0 | 61.54 Neigh | 0.35903 | 0.35903 | 0.35903 | 0.0 | 23.34 Comm | 0.0936 | 0.0936 | 0.0936 | 0.0 | 6.09 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.1381 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 238 Dangerous builds = 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 : 838546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838546 -3571.4179 -3571.4179 -6086.8581 5450.2776 -6439.8166 -17271.035 -3571.4179 0 838600 -3571.49 -3571.49 -433.15584 1798.2808 -1815.9954 -1281.7529 -3571.49 0 838700 -3571.4935 -3571.4935 -190.25281 -169.70847 -195.54252 -205.50745 -3571.4935 0 838800 -3571.4935 -3571.4935 5.1601702 -2.5356443 3.0188201 14.997335 -3571.4935 0 838900 -3571.4935 -3571.4935 -3.9126968 -3.5966926 -4.2925334 -3.8488644 -3571.4935 0 839000 -3571.4935 -3571.4935 4.5500488 -8.0050277 -4.9338166 26.588991 -3571.4935 0 839100 -3571.4935 -3571.4935 -0.11692244 -0.12222337 0.38827838 -0.61682232 -3571.4935 0 839200 -3571.4935 -3571.4935 -0.002875708 -0.006028916 -0.0071850884 0.0045868805 -3571.4935 0 839300 -3571.4935 -3571.4935 -6.9686273e-07 1.681612e-05 -1.5147899e-06 -1.7391918e-05 -3571.4935 0 839400 -3571.4935 -3571.4935 1.331846e-06 3.232189e-06 -5.6746776e-08 8.2009574e-07 -3571.4935 0 839500 -3571.4935 -3571.4935 3.9773033e-08 6.0524858e-08 4.5294389e-08 1.3499851e-08 -3571.4935 0 839530 -3571.4935 -3571.4935 -3.6819922e-08 -1.1723204e-07 1.6370103e-09 5.1352678e-09 -3571.4935 0 Loop time of 2.9791 on 1 procs for 984 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 = -3571.41794774 -3571.49354448 -3571.49354448 Force two-norm initial, final = 21.0438 1.31059e-10 Force max component initial, final = 18.2547 1.23853e-10 Final line search alpha, max atom move = 1 1.23853e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0549 | 2.0549 | 2.0549 | 0.0 | 68.98 Neigh | 0.49373 | 0.49373 | 0.49373 | 0.0 | 16.57 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 3.72 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.04 Other | | 0.3181 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 232 Dangerous builds = 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 : 839530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839530 -3572.4279 -3572.4279 -4299.974 6206.2397 -6725.9536 -12380.208 -3572.4279 0 839600 -3572.4673 -3572.4673 140.05588 259.22 51.827623 109.12001 -3572.4673 0 839700 -3572.4684 -3572.4684 5.2987407 2.2132939 7.2938537 6.3890746 -3572.4684 0 839800 -3572.4684 -3572.4684 1.6071815 3.0320908 1.2580609 0.53139273 -3572.4684 0 839900 -3572.4684 -3572.4684 1.1175895 2.9138529 3.0136181 -2.5747024 -3572.4684 0 840000 -3572.4684 -3572.4684 0.35905507 0.83203355 -0.2901534 0.53528506 -3572.4684 0 840100 -3572.4684 -3572.4684 -0.27765597 -0.545536 -0.38117152 0.093739602 -3572.4684 0 840200 -3572.4684 -3572.4684 0.63373424 0.97527351 0.50273754 0.42319167 -3572.4684 0 840300 -3572.4684 -3572.4684 -0.0019126749 0.031912096 -0.083692028 0.046041908 -3572.4684 0 840400 -3572.4684 -3572.4684 0.0001244287 0.00014171114 0.00011503665 0.00011653832 -3572.4684 0 840472 -3572.4684 -3572.4684 1.0716086e-05 1.7393351e-05 3.765856e-06 1.0989051e-05 -3572.4684 0 Loop time of 2.28836 on 1 procs for 942 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 = -3572.42792371 -3572.46841352 -3572.46841352 Force two-norm initial, final = 16.7581 2.21468e-08 Force max component initial, final = 13.082 1.8372e-08 Final line search alpha, max atom move = 1 1.8372e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 74.98 Neigh | 0.23 | 0.23 | 0.23 | 0.0 | 10.05 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 4.79 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.04 Other | | 0.2316 | | | 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: 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 = 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 : 840472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840472 -3572.7441 -3572.7441 -1089.9944 6739.6638 -6471.3252 -3538.3216 -3572.7441 0 840500 -3572.7487 -3572.7487 80.652586 132.45215 94.056979 15.44863 -3572.7487 0 840600 -3572.749 -3572.749 -11.49623 -5.4479523 -14.271597 -14.769142 -3572.749 0 840700 -3572.749 -3572.749 -11.686566 -13.487011 17.686782 -39.25947 -3572.749 0 840800 -3572.749 -3572.749 1.0534496 4.3229523 1.013682 -2.1762853 -3572.749 0 840900 -3572.749 -3572.749 0.0014955288 -0.0060717664 0.00022032167 0.010338031 -3572.749 0 840979 -3572.749 -3572.749 -6.221191e-05 -0.00023170463 1.78438e-05 2.7225105e-05 -3572.749 0 Loop time of 1.08129 on 1 procs for 507 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 = -3572.74411033 -3572.7490144 -3572.7490144 Force two-norm initial, final = 10.6279 1.22629e-06 Force max component initial, final = 7.12045 2.76426e-07 Final line search alpha, max atom move = 1 2.76426e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73573 | 0.73573 | 0.73573 | 0.0 | 68.04 Neigh | 0.20589 | 0.20589 | 0.20589 | 0.0 | 19.04 Comm | 0.045997 | 0.045997 | 0.045997 | 0.0 | 4.25 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.09299 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 840979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840979 -3572.0877 -3572.0877 3140.3889 6711.3334 -5620.7034 8330.5367 -3572.0877 0 841000 -3572.103 -3572.103 -359.75113 -764.7785 -955.17221 640.69734 -3572.103 0 841100 -3572.1051 -3572.1051 -200.08222 -187.3413 -114.15271 -298.75265 -3572.1051 0 841200 -3572.1051 -3572.1051 -61.276124 -28.241007 -69.610663 -85.976701 -3572.1051 0 841300 -3572.1051 -3572.1051 0.73621799 1.6568473 -0.50187879 1.0536855 -3572.1051 0 841381 -3572.1051 -3572.1051 0.06932506 -0.21785588 0.26214931 0.16368175 -3572.1051 0 Loop time of 0.966107 on 1 procs for 402 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 = -3572.08771848 -3572.10511363 -3572.10511363 Force two-norm initial, final = 13.0541 0.000512521 Force max component initial, final = 8.80083 0.000277027 Final line search alpha, max atom move = 1 0.000277027 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61711 | 0.61711 | 0.61711 | 0.0 | 63.88 Neigh | 0.22561 | 0.22561 | 0.22561 | 0.0 | 23.35 Comm | 0.043116 | 0.043116 | 0.043116 | 0.0 | 4.46 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.04 Other | | 0.07975 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 177 Dangerous builds = 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 : 841381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841381 -3570.4238 -3570.4238 7846.7593 6002.6038 -4240.252 21777.926 -3570.4238 0 841400 -3570.5187 -3570.5187 1131.077 2183.6056 331.95998 877.66556 -3570.5187 0 841500 -3570.5303 -3570.5303 187.59708 296.27856 86.021622 180.49106 -3570.5303 0 841600 -3570.5305 -3570.5305 -10.960671 2.139595 -21.745869 -13.275737 -3570.5305 0 841700 -3570.5306 -3570.5306 -3.3950132 4.324875 -12.702159 -1.8077559 -3570.5306 0 841800 -3570.5306 -3570.5306 0.2610978 0.60158586 0.36360801 -0.18190046 -3570.5306 0 841900 -3570.5306 -3570.5306 -0.47388434 -0.68219615 -0.42245669 -0.31700017 -3570.5306 0 842000 -3570.5306 -3570.5306 0.0089256487 -0.013836026 0.046124849 -0.0055118764 -3570.5306 0 842100 -3570.5306 -3570.5306 -0.00038687158 0.0024184459 -0.0032648894 -0.00031417126 -3570.5306 0 842200 -3570.5306 -3570.5306 6.8108521e-08 1.149448e-06 8.6258515e-07 -1.8077076e-06 -3570.5306 0 842300 -3570.5306 -3570.5306 1.4346522e-07 1.6075644e-07 5.0058532e-07 -2.309461e-07 -3570.5306 0 842370 -3570.5306 -3570.5306 -2.7242412e-08 -2.6578521e-08 -4.4886323e-08 -1.0262392e-08 -3570.5306 0 Loop time of 2.2462 on 1 procs for 989 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 = -3570.42382642 -3570.53056467 -3570.53056467 Force two-norm initial, final = 25.3011 7.39153e-11 Force max component initial, final = 23.0101 4.74449e-11 Final line search alpha, max atom move = 1 4.74449e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6738 | 1.6738 | 1.6738 | 0.0 | 74.52 Neigh | 0.30653 | 0.30653 | 0.30653 | 0.0 | 13.65 Comm | 0.074447 | 0.074447 | 0.074447 | 0.0 | 3.31 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.1901 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 842370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842370 -3568.0236 -3568.0236 11808.157 4766.0728 -2687.6798 33346.078 -3568.0236 0 842400 -3568.24 -3568.24 -2441.1455 -2533.4494 -619.50117 -4170.486 -3568.24 0 842500 -3568.2572 -3568.2572 -70.095175 5.5946594 -148.7721 -67.108082 -3568.2572 0 842600 -3568.2577 -3568.2577 23.665894 -52.913241 -47.214594 171.12552 -3568.2577 0 842700 -3568.2578 -3568.2578 22.812036 23.832467 31.258336 13.345306 -3568.2578 0 842800 -3568.2578 -3568.2578 -36.912298 -39.884155 -36.408905 -34.443834 -3568.2578 0 842900 -3568.2578 -3568.2578 1.5125343 -0.088145341 2.4816278 2.1441204 -3568.2578 0 843000 -3568.2578 -3568.2578 0.32646491 1.0611918 0.31160448 -0.39340159 -3568.2578 0 843100 -3568.2578 -3568.2578 0.054012333 0.076716588 0.078851276 0.006469136 -3568.2578 0 843200 -3568.2578 -3568.2578 0.0039850814 -0.0056631719 0.067933477 -0.050315061 -3568.2578 0 843300 -3568.2578 -3568.2578 0.007585624 0.019970881 -0.014136893 0.016922883 -3568.2578 0 843351 -3568.2578 -3568.2578 -0.030788574 -0.061853626 -0.026681416 -0.0038306806 -3568.2578 0 Loop time of 2.07868 on 1 procs for 981 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 = -3568.02355318 -3568.25777556 -3568.25777556 Force two-norm initial, final = 37.294 7.6742e-05 Force max component initial, final = 35.243 6.54047e-05 Final line search alpha, max atom move = 1 6.54047e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4463 | 1.4463 | 1.4463 | 0.0 | 69.58 Neigh | 0.36193 | 0.36193 | 0.36193 | 0.0 | 17.41 Comm | 0.07242 | 0.07242 | 0.07242 | 0.0 | 3.48 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.1967 | | | 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 = 306 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 : 843351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843351 -3565.2944 -3565.2944 13919.347 2845.398 -1454.5256 40367.168 -3565.2944 0 843400 -3565.6044 -3565.6044 1411.3717 1935.6266 2180.9281 117.56056 -3565.6044 0 843500 -3565.6225 -3565.6225 -72.420379 -68.729555 -51.432048 -97.099535 -3565.6225 0 843600 -3565.6228 -3565.6228 109.48499 167.27288 284.20546 -123.02336 -3565.6228 0 843700 -3565.6229 -3565.6229 0.18045209 17.346507 14.529714 -31.334865 -3565.6229 0 843800 -3565.6229 -3565.6229 26.502209 18.996891 13.144659 47.365078 -3565.6229 0 843900 -3565.6229 -3565.6229 -0.27764248 -0.39737965 -0.22525936 -0.21028844 -3565.6229 0 844000 -3565.6229 -3565.6229 -0.75330066 -0.7520493 -0.70318799 -0.80466469 -3565.6229 0 844100 -3565.6229 -3565.6229 7.0734924e-05 -0.00023082051 0.0003837141 5.9311185e-05 -3565.6229 0 844200 -3565.6229 -3565.6229 4.2487202e-06 -6.1759604e-06 3.0523746e-05 -1.1601624e-05 -3565.6229 0 844203 -3565.6229 -3565.6229 -4.205746e-05 -3.6756731e-05 -4.1978386e-05 -4.7437264e-05 -3565.6229 0 Loop time of 2.10727 on 1 procs for 852 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 = -3565.29435828 -3565.62287844 -3565.62287844 Force two-norm initial, final = 44.7087 7.7537e-08 Force max component initial, final = 42.6824 5.01533e-08 Final line search alpha, max atom move = 1 5.01533e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 68.97 Neigh | 0.42389 | 0.42389 | 0.42389 | 0.0 | 20.12 Comm | 0.066299 | 0.066299 | 0.066299 | 0.0 | 3.15 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.04 Other | | 0.1626 | | | 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 = 334 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844203 -3562.5564 -3562.5564 14463.23 1003.3322 -594.18551 42980.545 -3562.5564 0 844300 -3562.9136 -3562.9136 -1.4708414 824.22957 -565.22827 -263.41382 -3562.9136 0 844400 -3562.9172 -3562.9172 64.060651 -11.937315 112.92305 91.196218 -3562.9172 0 844500 -3562.9172 -3562.9172 3.7879604 0.76478081 6.7567917 3.8423088 -3562.9172 0 844600 -3562.9172 -3562.9172 -1.8873582 -2.6303294 -5.3655168 2.3337714 -3562.9172 0 844700 -3562.9172 -3562.9172 0.031140494 0.71449579 -0.23128022 -0.38979409 -3562.9172 0 844799 -3562.9172 -3562.9172 -0.14623753 -0.30721414 -0.13957644 0.0080779796 -3562.9172 0 Loop time of 1.62875 on 1 procs for 596 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 = -3562.55641466 -3562.91722659 -3562.91722659 Force two-norm initial, final = 47.4487 0.0004539 Force max component initial, final = 45.4698 0.000325233 Final line search alpha, max atom move = 1 0.000325233 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 65.13 Neigh | 0.37695 | 0.37695 | 0.37695 | 0.0 | 23.14 Comm | 0.067005 | 0.067005 | 0.067005 | 0.0 | 4.11 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.1232 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 289 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 : 844799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844799 -3560.0029 -3560.0029 13835.891 -343.742 -169.23676 42020.652 -3560.0029 0 844800 -3560.022 -3560.022 -9027.0387 -10538.63 -10127.012 -6415.4736 -3560.022 0 844900 -3560.3394 -3560.3394 -252.00506 29.559493 137.13969 -922.71436 -3560.3394 0 845000 -3560.3423 -3560.3423 385.32877 317.57119 494.95348 343.46165 -3560.3423 0 845100 -3560.3424 -3560.3424 -18.855831 90.297517 -118.84948 -28.015523 -3560.3424 0 845200 -3560.3424 -3560.3424 0.61383836 0.7099678 0.6020637 0.52948357 -3560.3424 0 845300 -3560.3424 -3560.3424 0.49628387 1.4911009 -0.16722888 0.16497954 -3560.3424 0 845400 -3560.3424 -3560.3424 -0.20388693 -0.043166757 -0.25824513 -0.3102489 -3560.3424 0 845500 -3560.3424 -3560.3424 0.065444712 0.030284465 0.044424416 0.12162526 -3560.3424 0 845600 -3560.3424 -3560.3424 -0.0021245581 -0.0003596732 -0.0046019771 -0.0014120241 -3560.3424 0 845625 -3560.3424 -3560.3424 -1.3188479e-06 -8.9470756e-05 3.1157729e-05 5.4356483e-05 -3560.3424 0 Loop time of 1.87334 on 1 procs for 826 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 = -3560.0028833 -3560.34236407 -3560.34236407 Force two-norm initial, final = 46.3506 4.07002e-07 Force max component initial, final = 44.48 9.47726e-08 Final line search alpha, max atom move = 1 9.47726e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3117 | 1.3117 | 1.3117 | 0.0 | 70.02 Neigh | 0.28736 | 0.28736 | 0.28736 | 0.0 | 15.34 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 5.69 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1664 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 845625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845625 -3557.715 -3557.715 12730.348 -1085.8418 170.57996 39106.305 -3557.715 0 845700 -3558.0022 -3558.0022 133.44308 34.830575 -96.919025 462.41769 -3558.0022 0 845800 -3558.0053 -3558.0053 80.040021 329.79229 -148.27343 58.6012 -3558.0053 0 845900 -3558.0054 -3558.0054 11.418955 10.186743 21.288763 2.781361 -3558.0054 0 846000 -3558.0054 -3558.0054 2.1425019 -6.3990709 12.555529 0.27104746 -3558.0054 0 846100 -3558.0054 -3558.0054 -1.5480862 -2.2305072 -3.9827772 1.5690258 -3558.0054 0 846200 -3558.0054 -3558.0054 -0.40273257 -0.75500125 -0.52772672 0.074530258 -3558.0054 0 846300 -3558.0054 -3558.0054 0.20759248 -0.079030128 0.72852651 -0.026718927 -3558.0054 0 846400 -3558.0054 -3558.0054 -0.36982473 -0.27678927 -0.62121746 -0.21146746 -3558.0054 0 846405 -3558.0054 -3558.0054 0.15880542 -0.15724193 0.28246491 0.35119328 -3558.0054 0 Loop time of 1.91949 on 1 procs for 780 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 = -3557.71495321 -3558.00541584 -3558.00541584 Force two-norm initial, final = 43.114 0.000710616 Force max component initial, final = 41.4189 0.00037195 Final line search alpha, max atom move = 1 0.00037195 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 64.21 Neigh | 0.45477 | 0.45477 | 0.45477 | 0.0 | 23.69 Comm | 0.080271 | 0.080271 | 0.080271 | 0.0 | 4.18 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.151 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 291 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 : 846405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846405 -3557.5467 -3557.5467 2320.8682 565.9472 -676.70273 7073.3602 -3557.5467 0 846500 -3557.5571 -3557.5571 -119.32323 -110.79644 -381.85404 134.6808 -3557.5571 0 846600 -3557.5572 -3557.5572 1.5523743 -19.552718 16.827547 7.3822932 -3557.5572 0 846700 -3557.5572 -3557.5572 14.19438 32.930481 17.47523 -7.8225707 -3557.5572 0 846800 -3557.5572 -3557.5572 3.585299 7.0306034 -1.1787028 4.9039963 -3557.5572 0 846900 -3557.5572 -3557.5572 -0.084786661 -0.42147616 0.30597222 -0.13885604 -3557.5572 0 847000 -3557.5572 -3557.5572 -0.099472687 -0.0060940828 0.076293666 -0.36861764 -3557.5572 0 847100 -3557.5572 -3557.5572 -0.0093982867 -0.010376897 -0.021536882 0.0037189184 -3557.5572 0 847200 -3557.5572 -3557.5572 -1.0165716e-06 -1.4518798e-06 -5.2122851e-07 -1.0766064e-06 -3557.5572 0 847225 -3557.5572 -3557.5572 3.4312551e-06 3.4874789e-05 -2.556394e-05 9.8291604e-07 -3557.5572 0 Loop time of 1.45708 on 1 procs for 820 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 = -3557.54666227 -3557.55721381 -3557.55721381 Force two-norm initial, final = 7.84523 4.63326e-08 Force max component initial, final = 7.49577 3.69614e-08 Final line search alpha, max atom move = 1 3.69614e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 74.19 Neigh | 0.19101 | 0.19101 | 0.19101 | 0.0 | 13.11 Comm | 0.051151 | 0.051151 | 0.051151 | 0.0 | 3.51 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1329 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 847225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847225 -3555.277 -3555.277 11361.54 -1294.0549 158.69755 35219.977 -3555.277 0 847300 -3555.5078 -3555.5078 590.09752 -678.12616 954.42343 1493.9953 -3555.5078 0 847400 -3555.5107 -3555.5107 -24.396604 -3.1895115 -16.440514 -53.559786 -3555.5107 0 847500 -3555.5108 -3555.5108 -9.8178701 -4.3619404 -0.11820518 -24.973465 -3555.5108 0 847600 -3555.5108 -3555.5108 -12.51841 -18.008757 -17.150924 -2.3955511 -3555.5108 0 847700 -3555.5108 -3555.5108 -0.15117523 -0.14359342 -2.4278646 2.1179323 -3555.5108 0 847800 -3555.5108 -3555.5108 -1.1244982 -1.0144196 -1.391868 -0.96720688 -3555.5108 0 847900 -3555.5108 -3555.5108 -0.032257403 0.071862821 -0.14907582 -0.019559206 -3555.5108 0 848000 -3555.5108 -3555.5108 0.0017438163 0.0019083248 0.0021030693 0.0012200547 -3555.5108 0 848100 -3555.5108 -3555.5108 1.6976982e-05 1.3672797e-05 1.899347e-05 1.8264681e-05 -3555.5108 0 848171 -3555.5108 -3555.5108 5.9928823e-08 1.9101509e-08 7.7177356e-08 8.3507604e-08 -3555.5108 0 Loop time of 2.40922 on 1 procs for 946 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 = -3555.27697002 -3555.51076567 -3555.51076567 Force two-norm initial, final = 38.805 1.72438e-10 Force max component initial, final = 37.3275 8.85036e-11 Final line search alpha, max atom move = 1 8.85036e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6686 | 1.6686 | 1.6686 | 0.0 | 69.26 Neigh | 0.42034 | 0.42034 | 0.42034 | 0.0 | 17.45 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 5.14 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Other | | 0.1953 | | | 8.11 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 284 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 : 848171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848171 -3553.5999 -3553.5999 9522.4751 -1748.931 187.87524 30128.481 -3553.5999 0 848200 -3553.7609 -3553.7609 -377.54718 27.126859 -2127.3518 967.58341 -3553.7609 0 848300 -3553.7725 -3553.7725 87.597371 144.52382 -332.75542 451.02372 -3553.7725 0 848400 -3553.7729 -3553.7729 -27.130784 -6.3796683 -65.276394 -9.7362908 -3553.7729 0 848500 -3553.773 -3553.773 45.735361 61.586012 50.107076 25.512995 -3553.773 0 848600 -3553.773 -3553.773 -9.7076381 -19.709004 -0.50403078 -8.9098797 -3553.773 0 848700 -3553.773 -3553.773 -1.5038318 -3.0733156 0.098827552 -1.5370072 -3553.773 0 848800 -3553.773 -3553.773 0.19595148 -0.083830426 0.48857209 0.18311279 -3553.773 0 848900 -3553.773 -3553.773 0.00010561462 0.005960952 -0.0033756648 -0.0022684434 -3553.773 0 849000 -3553.773 -3553.773 2.3356403e-05 1.442998e-05 2.8236897e-05 2.7402332e-05 -3553.773 0 849098 -3553.773 -3553.773 -9.9469574e-09 4.8467728e-08 -1.6768662e-07 8.9378019e-08 -3553.773 0 Loop time of 1.89655 on 1 procs for 927 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 = -3553.59992141 -3553.77297231 -3553.77297231 Force two-norm initial, final = 33.2218 3.53451e-10 Force max component initial, final = 31.9477 1.77883e-10 Final line search alpha, max atom move = 1 1.77883e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 70.91 Neigh | 0.31098 | 0.31098 | 0.31098 | 0.0 | 16.40 Comm | 0.070744 | 0.070744 | 0.070744 | 0.0 | 3.73 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.06 Other | | 0.1687 | | | 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: 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 = 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 : 849098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849098 -3552.2145 -3552.2145 7876.4855 -1802.6703 320.55985 25111.567 -3552.2145 0 849100 -3552.223 -3552.223 750.64262 3161.0164 2896.3258 -3805.4144 -3552.223 0 849200 -3552.3347 -3552.3347 -49.958125 -123.751 2.5117083 -28.635087 -3552.3347 0 849300 -3552.3359 -3552.3359 14.803842 -41.046078 151.25151 -65.793911 -3552.3359 0 849400 -3552.3359 -3552.3359 -77.41561 -127.57117 13.590896 -118.26655 -3552.3359 0 849500 -3552.3359 -3552.3359 -0.40614496 -4.9802157 2.3972948 1.3644861 -3552.3359 0 849600 -3552.3359 -3552.3359 0.7820112 2.3629839 -0.2151434 0.19819314 -3552.3359 0 849671 -3552.3359 -3552.3359 -0.15643189 -0.092185528 -0.0012983262 -0.37581182 -3552.3359 0 Loop time of 1.32208 on 1 procs for 573 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 = -3552.21451504 -3552.33592704 -3552.33592704 Force two-norm initial, final = 27.7049 0.000433479 Force max component initial, final = 26.6397 0.000398682 Final line search alpha, max atom move = 1 0.000398682 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84107 | 0.84107 | 0.84107 | 0.0 | 63.62 Neigh | 0.32418 | 0.32418 | 0.32418 | 0.0 | 24.52 Comm | 0.049172 | 0.049172 | 0.049172 | 0.0 | 3.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.05 Other | | 0.1069 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 849671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849671 -3551.1071 -3551.1071 6295.9827 -1556.2194 257.57014 20186.597 -3551.1071 0 849700 -3551.1795 -3551.1795 2235.3325 -90.600892 3692.5709 3104.0274 -3551.1795 0 849800 -3551.1862 -3551.1862 -171.91487 -46.646421 -228.86868 -240.22952 -3551.1862 0 849900 -3551.1865 -3551.1865 -3.5367287 7.4804648 2.2584195 -20.34907 -3551.1865 0 850000 -3551.1865 -3551.1865 -3.4818403 -0.73373025 -4.1114726 -5.600318 -3551.1865 0 850100 -3551.1865 -3551.1865 1.138323 0.71098673 2.5340885 0.16989382 -3551.1865 0 850200 -3551.1865 -3551.1865 0.36810568 0.15719841 0.29875859 0.64836004 -3551.1865 0 850300 -3551.1865 -3551.1865 0.20618784 0.0414447 0.25583607 0.32128275 -3551.1865 0 850400 -3551.1865 -3551.1865 -0.0053980691 -0.031102058 -0.002981865 0.017889715 -3551.1865 0 850424 -3551.1865 -3551.1865 0.0069910423 -0.0028824477 -7.0662381e-05 0.023926237 -3551.1865 0 Loop time of 1.51128 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.10713128 -3551.18646678 -3551.18646678 Force two-norm initial, final = 22.2716 2.58802e-05 Force max component initial, final = 21.4232 2.5392e-05 Final line search alpha, max atom move = 1 2.5392e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 67.90 Neigh | 0.2938 | 0.2938 | 0.2938 | 0.0 | 19.44 Comm | 0.059965 | 0.059965 | 0.059965 | 0.0 | 3.97 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1303 | | | 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: 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 = 255 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850424 -3550.2651 -3550.2651 4682.7433 -1502.044 262.00251 15288.271 -3550.2651 0 850500 -3550.3105 -3550.3105 -457.33461 -687.21977 -63.677889 -621.10618 -3550.3105 0 850600 -3550.3115 -3550.3115 -74.563163 -164.3754 23.007551 -82.32164 -3550.3115 0 850700 -3550.3115 -3550.3115 1.2689779 -1.043301 4.6645946 0.1856401 -3550.3115 0 850800 -3550.3115 -3550.3115 -1.8928602 -3.2498256 -2.4494388 0.020683721 -3550.3115 0 850900 -3550.3115 -3550.3115 0.17817131 0.21509074 -0.053353918 0.37277711 -3550.3115 0 851000 -3550.3115 -3550.3115 0.00020844885 9.2628842e-05 0.00090641794 -0.00037370025 -3550.3115 0 851100 -3550.3115 -3550.3115 6.7722728e-05 -2.1787061e-05 0.00022019099 4.7642546e-06 -3550.3115 0 851106 -3550.3115 -3550.3115 -4.1529746e-06 2.965625e-05 -4.2570577e-06 -3.7858116e-05 -3550.3115 0 Loop time of 1.91513 on 1 procs for 682 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 = -3550.26508232 -3550.31148102 -3550.31148102 Force two-norm initial, final = 16.8991 5.85136e-08 Force max component initial, final = 16.2299 4.019e-08 Final line search alpha, max atom move = 1 4.019e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 68.20 Neigh | 0.30536 | 0.30536 | 0.30536 | 0.0 | 15.94 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 6.77 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.1728 | | | 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: 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 = 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 : 851106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851106 -3549.6765 -3549.6765 3228.0709 -1012.258 17.704743 10678.766 -3549.6765 0 851200 -3549.6991 -3549.6991 -192.09605 97.211445 -266.08031 -407.41927 -3549.6991 0 851300 -3549.6995 -3549.6995 2.4341079 -7.7018279 -16.206506 31.210657 -3549.6995 0 851400 -3549.6995 -3549.6995 -0.8882244 -0.33909919 -1.1565516 -1.1690224 -3549.6995 0 851500 -3549.6995 -3549.6995 0.64700972 0.35380308 0.94098533 0.64624077 -3549.6995 0 851600 -3549.6995 -3549.6995 -0.2221004 -0.16901484 -0.61038357 0.11309723 -3549.6995 0 851700 -3549.6995 -3549.6995 -0.093844609 0.04594803 -0.12675845 -0.2007234 -3549.6995 0 851800 -3549.6995 -3549.6995 -0.28345572 -0.21868069 -0.6903579 0.058671426 -3549.6995 0 851900 -3549.6995 -3549.6995 -0.0062009124 0.0069899839 -0.010178784 -0.015413937 -3549.6995 0 852000 -3549.6995 -3549.6995 -9.6058727e-05 -6.5193373e-05 -0.00012775883 -9.5223977e-05 -3549.6995 0 852100 -3549.6995 -3549.6995 -4.7159908e-06 -7.0575051e-06 -1.4087806e-07 -6.9495892e-06 -3549.6995 0 852164 -3549.6995 -3549.6995 -2.7746947e-08 -2.0962517e-08 -3.2973271e-08 -2.9305053e-08 -3549.6995 0 Loop time of 2.22255 on 1 procs for 1058 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 = -3549.67654018 -3549.6994702 -3549.6994702 Force two-norm initial, final = 11.7955 7.06449e-11 Force max component initial, final = 11.3392 3.5018e-11 Final line search alpha, max atom move = 1 3.5018e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 75.97 Neigh | 0.15572 | 0.15572 | 0.15572 | 0.0 | 7.01 Comm | 0.091215 | 0.091215 | 0.091215 | 0.0 | 4.10 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.017259 | 0.017259 | 0.017259 | 0.0 | 0.78 Other | | 0.2696 | | | 12.13 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 150 Dangerous builds = 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 : 852164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852164 -3549.332 -3549.332 1897.0814 -563.97988 83.27099 6171.953 -3549.332 0 852200 -3549.3393 -3549.3393 -178.46527 -136.98454 -360.96646 -37.444819 -3549.3393 0 852300 -3549.3399 -3549.3399 -16.549416 1.4199747 -76.025924 24.9577 -3549.3399 0 852400 -3549.3399 -3549.3399 0.18893361 4.2816594 6.6870698 -10.401928 -3549.3399 0 852500 -3549.3399 -3549.3399 0.96124654 1.0281409 0.83808503 1.0175137 -3549.3399 0 852600 -3549.3399 -3549.3399 -0.30337308 1.1863146 -0.76748468 -1.3289492 -3549.3399 0 852700 -3549.3399 -3549.3399 -0.0029442649 -0.0028791129 -0.002940561 -0.0030131208 -3549.3399 0 852800 -3549.3399 -3549.3399 -2.7265101e-05 -3.0485821e-05 -2.5223816e-05 -2.6085666e-05 -3549.3399 0 852900 -3549.3399 -3549.3399 -2.5578383e-08 -7.8754565e-08 1.1790435e-07 -1.1588493e-07 -3549.3399 0 852903 -3549.3399 -3549.3399 -1.1138568e-06 2.4359621e-07 -1.23746e-06 -2.3477065e-06 -3549.3399 0 Loop time of 1.37919 on 1 procs for 739 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 = -3549.33197697 -3549.33988672 -3549.33988672 Force two-norm initial, final = 6.81884 2.84492e-09 Force max component initial, final = 6.55479 2.49334e-09 Final line search alpha, max atom move = 1 2.49334e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0412 | 1.0412 | 1.0412 | 0.0 | 75.49 Neigh | 0.14839 | 0.14839 | 0.14839 | 0.0 | 10.76 Comm | 0.058703 | 0.058703 | 0.058703 | 0.0 | 4.26 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.1299 | | | 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: 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 = 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 : 852903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852903 -3549.2283 -3549.2283 670.68979 21.229799 109.9009 1880.9387 -3549.2283 0 853000 -3549.2291 -3549.2291 -40.243344 5.7 -35.505102 -90.924931 -3549.2291 0 853100 -3549.2291 -3549.2291 3.5409365 4.8870611 3.1397706 2.5959778 -3549.2291 0 853200 -3549.2291 -3549.2291 0.64938235 1.2158227 1.4791626 -0.74683827 -3549.2291 0 853300 -3549.2291 -3549.2291 -0.13324198 -0.056827026 -0.37162651 0.028727585 -3549.2291 0 853400 -3549.2291 -3549.2291 0.0021375019 -0.070942497 0.13675346 -0.05939846 -3549.2291 0 853500 -3549.2291 -3549.2291 0.0024509186 -0.012543094 0.0063286627 0.013567188 -3549.2291 0 853600 -3549.2291 -3549.2291 -0.0019460916 0.0053910715 -0.011418041 0.00018869439 -3549.2291 0 853673 -3549.2291 -3549.2291 4.0995197e-06 -3.2540914e-05 1.1486787e-05 3.3352687e-05 -3549.2291 0 Loop time of 1.63769 on 1 procs for 770 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 = -3549.22829317 -3549.22906108 -3549.22906108 Force two-norm initial, final = 2.0757 9.46868e-08 Force max component initial, final = 1.99782 3.54254e-08 Final line search alpha, max atom move = 1 3.54254e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3149 | 1.3149 | 1.3149 | 0.0 | 80.29 Neigh | 0.11085 | 0.11085 | 0.11085 | 0.0 | 6.77 Comm | 0.095204 | 0.095204 | 0.095204 | 0.0 | 5.81 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1158 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 853673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853673 -3549.3645 -3549.3645 -679.39918 218.12203 -79.189328 -2177.1303 -3549.3645 0 853700 -3549.3654 -3549.3654 -19.822433 -224.65428 45.810467 119.37651 -3549.3654 0 853800 -3549.3655 -3549.3655 -14.937583 -6.6995868 -16.199139 -21.914023 -3549.3655 0 853900 -3549.3655 -3549.3655 -0.85490098 -1.0927866 2.8197748 -4.2916912 -3549.3655 0 854000 -3549.3655 -3549.3655 0.72875312 -1.6826257 1.8898915 1.9789936 -3549.3655 0 854100 -3549.3655 -3549.3655 -0.57064209 -0.073157199 -1.0076869 -0.6310822 -3549.3655 0 854200 -3549.3655 -3549.3655 -0.19306189 -0.11176613 -0.26091096 -0.20650857 -3549.3655 0 854300 -3549.3655 -3549.3655 -0.48756012 -0.29499796 -0.80558233 -0.36210008 -3549.3655 0 854400 -3549.3655 -3549.3655 -1.1583926 -1.4317785 -2.7066413 0.66324187 -3549.3655 0 854500 -3549.3655 -3549.3655 -0.0066815737 0.011761662 -0.022045033 -0.0097613504 -3549.3655 0 854509 -3549.3655 -3549.3655 0.059017349 -0.056369101 0.16905911 0.064362041 -3549.3655 0 Loop time of 1.61046 on 1 procs for 836 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 = -3549.3644746 -3549.36554464 -3549.36554464 Force two-norm initial, final = 2.41432 0.000203378 Force max component initial, final = 2.3125 0.000179565 Final line search alpha, max atom move = 1 0.000179565 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 73.07 Neigh | 0.22133 | 0.22133 | 0.22133 | 0.0 | 13.74 Comm | 0.066525 | 0.066525 | 0.066525 | 0.0 | 4.13 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.1447 | | | 8.98 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: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 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 : 854509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854509 -3549.7399 -3549.7399 -1969.8386 570.11462 -94.0783 -6385.5521 -3549.7399 0 854600 -3549.7485 -3549.7485 -30.992788 -19.257127 -60.646149 -13.075089 -3549.7485 0 854700 -3549.7487 -3549.7487 -18.683341 91.31749 -65.740462 -81.627051 -3549.7487 0 854800 -3549.7487 -3549.7487 2.0165823 2.4235115 -18.801767 22.428003 -3549.7487 0 854900 -3549.7487 -3549.7487 -0.19097391 -0.54961684 -0.21328589 0.18998101 -3549.7487 0 855000 -3549.7487 -3549.7487 -0.000234422 0.11734947 -0.0050087058 -0.11304403 -3549.7487 0 855100 -3549.7487 -3549.7487 -0.11605378 -0.14600133 -0.13945765 -0.062702362 -3549.7487 0 855200 -3549.7487 -3549.7487 0.064165713 0.1005187 0.09011491 0.0018635252 -3549.7487 0 855300 -3549.7487 -3549.7487 -0.0099586772 -0.0018538436 -0.0078167328 -0.020205455 -3549.7487 0 855400 -3549.7487 -3549.7487 -0.0069025 -0.0080904777 -0.0045734376 -0.0080435848 -3549.7487 0 855462 -3549.7487 -3549.7487 -0.00070788521 0.0051387039 -0.0053505267 -0.0019118329 -3549.7487 0 Loop time of 2.76579 on 1 procs for 953 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 = -3549.73990338 -3549.74867074 -3549.74867074 Force two-norm initial, final = 7.04814 8.33803e-06 Force max component initial, final = 6.78232 5.68243e-06 Final line search alpha, max atom move = 1 5.68243e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 75.26 Neigh | 0.21108 | 0.21108 | 0.21108 | 0.0 | 7.63 Comm | 0.094077 | 0.094077 | 0.094077 | 0.0 | 3.40 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.04 Other | | 0.3778 | | | 13.66 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 184 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 : 855462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855462 -3550.3608 -3550.3608 -3219.4539 822.96804 -79.366276 -10401.964 -3550.3608 0 855500 -3550.3827 -3550.3827 79.157449 1009.7894 409.85193 -1182.1689 -3550.3827 0 855600 -3550.3845 -3550.3845 29.169168 23.843705 46.264906 17.398894 -3550.3845 0 855700 -3550.3846 -3550.3846 5.6637638 10.865964 8.0980605 -1.9727334 -3550.3846 0 855800 -3550.3846 -3550.3846 2.1880939 2.2641804 2.1799352 2.120166 -3550.3846 0 855900 -3550.3846 -3550.3846 0.10380785 -0.17447178 -0.15930809 0.64520344 -3550.3846 0 856000 -3550.3846 -3550.3846 0.31392793 0.41441818 -0.19020302 0.71756864 -3550.3846 0 856100 -3550.3846 -3550.3846 0.45381536 0.60371276 0.65723165 0.10050168 -3550.3846 0 856200 -3550.3846 -3550.3846 -0.054420257 0.011002674 -0.01699431 -0.15726913 -3550.3846 0 856300 -3550.3846 -3550.3846 -0.054500968 -0.13477361 -0.058122867 0.029393569 -3550.3846 0 856400 -3550.3846 -3550.3846 -0.090748622 0.0016534316 -0.1130423 -0.160857 -3550.3846 0 856500 -3550.3846 -3550.3846 -0.0057255335 -0.020621715 0.0045536472 -0.0011085328 -3550.3846 0 856600 -3550.3846 -3550.3846 -0.00026287408 -0.00022934185 -0.00016782506 -0.00039145533 -3550.3846 0 856700 -3550.3846 -3550.3846 -1.1567316e-07 -1.7077286e-07 -2.9631388e-07 1.2006726e-07 -3550.3846 0 856781 -3550.3846 -3550.3846 -1.3797407e-07 -1.7699026e-07 -5.4341848e-08 -1.825901e-07 -3550.3846 0 Loop time of 2.8829 on 1 procs for 1319 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 = -3550.36084826 -3550.38458593 -3550.38458593 Force two-norm initial, final = 11.4725 2.83928e-10 Force max component initial, final = 11.0471 1.93913e-10 Final line search alpha, max atom move = 1 1.93913e-10 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.124 | 2.124 | 2.124 | 0.0 | 73.68 Neigh | 0.39986 | 0.39986 | 0.39986 | 0.0 | 13.87 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 3.49 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.05 Other | | 0.2567 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 214 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856781 -3551.2371 -3551.2371 -4465.9544 1179.5558 -221.64925 -14355.77 -3551.2371 0 856800 -3551.2761 -3551.2761 -242.58504 -254.89407 -444.59233 -28.268704 -3551.2761 0 856900 -3551.2831 -3551.2831 79.71814 -101.44477 299.42681 41.172375 -3551.2831 0 857000 -3551.2833 -3551.2833 -24.784632 9.2469048 -23.145459 -60.455342 -3551.2833 0 857100 -3551.2833 -3551.2833 2.0728976 1.2799615 3.7063074 1.2324238 -3551.2833 0 857200 -3551.2833 -3551.2833 -0.91746845 -0.065576546 -1.1264434 -1.5603854 -3551.2833 0 857300 -3551.2833 -3551.2833 0.079775251 0.010074753 0.68397677 -0.45472577 -3551.2833 0 857400 -3551.2833 -3551.2833 -0.17094574 -0.9011756 0.54715428 -0.15881591 -3551.2833 0 857444 -3551.2833 -3551.2833 0.01086595 -0.15053033 0.16049001 0.022638175 -3551.2833 0 Loop time of 1.39923 on 1 procs for 663 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 = -3551.23712429 -3551.28327985 -3551.28327985 Force two-norm initial, final = 15.8399 0.000301203 Force max component initial, final = 15.2434 0.000170375 Final line search alpha, max atom move = 1 0.000170375 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95398 | 0.95398 | 0.95398 | 0.0 | 68.18 Neigh | 0.28135 | 0.28135 | 0.28135 | 0.0 | 20.11 Comm | 0.048138 | 0.048138 | 0.048138 | 0.0 | 3.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.1149 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 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 : 857444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857444 -3552.3814 -3552.3814 -5634.2677 1425.329 -198.90257 -18129.229 -3552.3814 0 857500 -3552.4529 -3552.4529 -485.79463 -574.78981 -614.09947 -268.4946 -3552.4529 0 857600 -3552.4572 -3552.4572 -12.471842 -44.884616 28.914311 -21.445222 -3552.4572 0 857700 -3552.4572 -3552.4572 -6.725962 -8.3084513 -2.7643198 -9.1051147 -3552.4572 0 857800 -3552.4572 -3552.4572 2.2101243 5.4451705 4.1658096 -2.9806071 -3552.4572 0 857900 -3552.4572 -3552.4572 -1.104593 -0.13194453 -2.0536233 -1.1282111 -3552.4572 0 858000 -3552.4572 -3552.4572 -0.47246664 -1.051417 0.16709759 -0.53308049 -3552.4572 0 858100 -3552.4572 -3552.4572 0.026673993 -0.83647835 0.48728927 0.42921106 -3552.4572 0 858200 -3552.4572 -3552.4572 -0.0026854457 0.0090442429 -0.005361616 -0.011738964 -3552.4572 0 858300 -3552.4572 -3552.4572 -1.737619e-05 1.4355469e-05 -0.00011030574 4.3821695e-05 -3552.4572 0 858400 -3552.4572 -3552.4572 -3.8050327e-06 -2.9449574e-06 -6.8522747e-06 -1.617866e-06 -3552.4572 0 858469 -3552.4572 -3552.4572 4.6504194e-09 -6.1955961e-09 1.0093436e-07 -8.0787509e-08 -3552.4572 0 Loop time of 2.30466 on 1 procs for 1025 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 = -3552.38139183 -3552.45720966 -3552.45720966 Force two-norm initial, final = 20.0083 1.64132e-10 Force max component initial, final = 19.2453 1.07118e-10 Final line search alpha, max atom move = 1 1.07118e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 71.14 Neigh | 0.38202 | 0.38202 | 0.38202 | 0.0 | 16.58 Comm | 0.065614 | 0.065614 | 0.065614 | 0.0 | 2.85 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.05 Other | | 0.216 | | | 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: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 218 Dangerous builds = 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 : 858469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858469 -3553.8063 -3553.8063 -6993.6647 1385.4202 -300.66109 -22065.753 -3553.8063 0 858500 -3553.9089 -3553.9089 -94.421888 -282.49314 -255.35595 254.58342 -3553.9089 0 858600 -3553.92 -3553.92 -117.80175 507.51458 116.36813 -977.28795 -3553.92 0 858700 -3553.9201 -3553.9201 155.74824 -36.393498 172.2153 331.4229 -3553.9201 0 858800 -3553.9202 -3553.9202 -4.8957084 -1.1587282 -6.4403951 -7.0880019 -3553.9202 0 858900 -3553.9202 -3553.9202 -1.6218049 5.6489689 -8.8217946 -1.6925888 -3553.9202 0 858944 -3553.9202 -3553.9202 0.83916284 0.68944687 0.34760428 1.4804374 -3553.9202 0 Loop time of 1.36114 on 1 procs for 475 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 = -3553.80629752 -3553.92016496 -3553.92016496 Force two-norm initial, final = 24.3237 0.00201377 Force max component initial, final = 23.4168 0.00157108 Final line search alpha, max atom move = 1 0.00157108 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79965 | 0.79965 | 0.79965 | 0.0 | 58.75 Neigh | 0.41601 | 0.41601 | 0.41601 | 0.0 | 30.56 Comm | 0.044177 | 0.044177 | 0.044177 | 0.0 | 3.25 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.1006 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 326 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858944 -3555.5251 -3555.5251 -8208.5284 1368.3132 -254.26743 -25739.631 -3555.5251 0 859000 -3555.6766 -3555.6766 -1170.9738 1124.05 -3326.1067 -1310.8648 -3555.6766 0 859100 -3555.6837 -3555.6837 45.391171 376.34546 -2.0885039 -238.08344 -3555.6837 0 859200 -3555.6838 -3555.6838 -16.07464 -6.9144229 -26.911067 -14.398431 -3555.6838 0 859300 -3555.6838 -3555.6838 -1.8013106 -3.2547702 -4.010853 1.8616915 -3555.6838 0 859400 -3555.6838 -3555.6838 -1.358876 2.2657503 -1.5023848 -4.8399937 -3555.6838 0 859452 -3555.6838 -3555.6838 0.61044399 0.3644307 0.79145929 0.67544198 -3555.6838 0 Loop time of 1.21643 on 1 procs for 508 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 = -3555.52507116 -3555.68380632 -3555.68380632 Force two-norm initial, final = 28.366 0.00119581 Force max component initial, final = 27.305 0.000839253 Final line search alpha, max atom move = 1 0.000839253 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77786 | 0.77786 | 0.77786 | 0.0 | 63.95 Neigh | 0.30272 | 0.30272 | 0.30272 | 0.0 | 24.89 Comm | 0.043862 | 0.043862 | 0.043862 | 0.0 | 3.61 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.04 Other | | 0.09132 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 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 : 859452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859452 -3557.5457 -3557.5457 -9416.6549 1137.8323 -203.5057 -29184.291 -3557.5457 0 859500 -3557.7407 -3557.7407 701.11859 -184.00878 1842.6106 444.75398 -3557.7407 0 859600 -3557.754 -3557.754 -89.835434 -103.16113 -52.146816 -114.19836 -3557.754 0 859700 -3557.7546 -3557.7546 -39.295947 -10.097168 -57.932468 -49.858204 -3557.7546 0 859800 -3557.7546 -3557.7546 10.932596 5.5360426 8.2393226 19.022422 -3557.7546 0 859900 -3557.7546 -3557.7546 -7.5770022 3.6154299 -8.5202455 -17.826191 -3557.7546 0 860000 -3557.7546 -3557.7546 -1.3834846 -6.8037187 2.006255 0.64700987 -3557.7546 0 860100 -3557.7546 -3557.7546 -0.019820287 0.21372621 -0.0081407549 -0.26504632 -3557.7546 0 860200 -3557.7546 -3557.7546 2.3106699e-05 -0.00060708056 -0.00050968784 0.0011860885 -3557.7546 0 860300 -3557.7546 -3557.7546 -0.00053181513 -0.00018115149 -0.0007787587 -0.00063553521 -3557.7546 0 860400 -3557.7546 -3557.7546 -2.2936063e-05 -0.0002298181 0.00033586354 -0.00017485363 -3557.7546 0 860430 -3557.7546 -3557.7546 -8.3597856e-05 6.6084402e-05 -1.4483903e-05 -0.00030239407 -3557.7546 0 Loop time of 2.12283 on 1 procs for 978 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 = -3557.54568646 -3557.75463373 -3557.75463373 Force two-norm initial, final = 32.1534 3.3219e-07 Force max component initial, final = 30.945 3.20642e-07 Final line search alpha, max atom move = 1 3.20642e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 68.34 Neigh | 0.41433 | 0.41433 | 0.41433 | 0.0 | 19.52 Comm | 0.084472 | 0.084472 | 0.084472 | 0.0 | 3.98 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.05 Other | | 0.1719 | | | 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: 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 = 354 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860430 -3559.8656 -3559.8656 -10507.991 759.6184 17.861773 -32301.452 -3559.8656 0 860500 -3560.1199 -3560.1199 39.673791 130.8917 18.85075 -30.721074 -3560.1199 0 860600 -3560.1259 -3560.1259 181.15924 264.96187 67.440698 211.07516 -3560.1259 0 860700 -3560.1259 -3560.1259 -86.577201 -60.722396 -136.73359 -62.275619 -3560.1259 0 860800 -3560.126 -3560.126 -11.634109 -12.757526 -21.009529 -1.1352706 -3560.126 0 860900 -3560.126 -3560.126 1.0369761 1.9639018 0.92074056 0.22628595 -3560.126 0 861000 -3560.126 -3560.126 -0.010289343 0.037537245 -0.015828294 -0.05257698 -3560.126 0 861100 -3560.126 -3560.126 0.18446417 0.14286904 0.13097015 0.27955333 -3560.126 0 861200 -3560.126 -3560.126 0.012673018 -0.045050852 -0.0081166521 0.091186556 -3560.126 0 861300 -3560.126 -3560.126 6.69758e-05 4.9803853e-06 9.3782801e-05 0.00010216421 -3560.126 0 861400 -3560.126 -3560.126 -7.4605143e-07 -8.2044473e-07 -1.0815955e-06 -3.3611404e-07 -3560.126 0 861423 -3560.126 -3560.126 5.4720219e-06 2.9067074e-06 4.5442269e-06 8.9651315e-06 -3560.126 0 Loop time of 2.0056 on 1 procs for 993 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 = -3559.86561918 -3560.12597462 -3560.12597462 Force two-norm initial, final = 35.5771 1.11225e-08 Force max component initial, final = 34.2325 9.50141e-09 Final line search alpha, max atom move = 1 9.50141e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 69.83 Neigh | 0.33233 | 0.33233 | 0.33233 | 0.0 | 16.57 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 5.37 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Other | | 0.1638 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 861423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861423 -3562.4478 -3562.4478 -11516.96 -85.227184 72.852467 -34538.505 -3562.4478 0 861500 -3562.7455 -3562.7455 353.58997 547.38485 318.21569 195.16938 -3562.7455 0 861600 -3562.7535 -3562.7535 -8.2325987 -29.92316 16.996973 -11.771609 -3562.7535 0 861700 -3562.7536 -3562.7536 133.43491 124.96009 182.81049 92.534152 -3562.7536 0 861800 -3562.7536 -3562.7536 4.5663862 8.1952385 4.7126933 0.79122664 -3562.7536 0 861900 -3562.7537 -3562.7537 -3.3176399 -12.761345 0.16988315 2.6385418 -3562.7537 0 862000 -3562.7537 -3562.7537 -0.0034951609 -0.27785393 -0.26389765 0.5312661 -3562.7537 0 862100 -3562.7537 -3562.7537 0.040380997 0.021292858 0.14605578 -0.046205652 -3562.7537 0 862200 -3562.7537 -3562.7537 -0.0077450667 -0.033269423 0.0091457959 0.00088842675 -3562.7537 0 862300 -3562.7537 -3562.7537 -0.0020200722 -0.00357045 0.0037635001 -0.0062532667 -3562.7537 0 862400 -3562.7537 -3562.7537 -0.00034794121 -0.0010297463 0.00057613175 -0.00059020908 -3562.7537 0 862500 -3562.7537 -3562.7537 2.0844843e-06 -7.1419788e-06 4.0845761e-05 -2.745033e-05 -3562.7537 0 862503 -3562.7537 -3562.7537 -2.5087027e-05 2.0311062e-05 -3.9010846e-05 -5.6561296e-05 -3562.7537 0 Loop time of 2.17972 on 1 procs for 1080 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 = -3562.44784628 -3562.75365308 -3562.75365308 Force two-norm initial, final = 38.0536 7.7171e-08 Force max component initial, final = 36.5828 5.99121e-08 Final line search alpha, max atom move = 1 5.99121e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5127 | 1.5127 | 1.5127 | 0.0 | 69.40 Neigh | 0.40138 | 0.40138 | 0.40138 | 0.0 | 18.41 Comm | 0.078498 | 0.078498 | 0.078498 | 0.0 | 3.60 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.05 Other | | 0.1857 | | | 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: 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 = 334 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862503 -3565.2103 -3565.2103 -11938.61 -1128.3569 639.50116 -35326.976 -3565.2103 0 862600 -3565.5359 -3565.5359 100.14142 89.046988 388.74544 -177.36818 -3565.5359 0 862700 -3565.5376 -3565.5376 -236.54632 -191.40023 -170.66535 -347.57337 -3565.5376 0 862800 -3565.5376 -3565.5376 8.1899583 -231.077 9.3201794 246.3267 -3565.5376 0 862900 -3565.5377 -3565.5377 -1.4939001 -1.8295835 0.020087392 -2.6722043 -3565.5377 0 863000 -3565.5377 -3565.5377 -1.4104669 -3.1673935 -0.14100806 -0.92299905 -3565.5377 0 863100 -3565.5377 -3565.5377 -1.128263 -0.90227432 -0.83340903 -1.6491056 -3565.5377 0 863200 -3565.5377 -3565.5377 -0.31871966 -0.52848888 -0.12786928 -0.29980081 -3565.5377 0 863284 -3565.5377 -3565.5377 0.30988298 0.4848177 0.36108153 0.083749723 -3565.5377 0 Loop time of 1.69833 on 1 procs for 781 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 = -3565.21031236 -3565.53766373 -3565.53766373 Force two-norm initial, final = 38.9808 0.000708514 Force max component initial, final = 37.3956 0.000512841 Final line search alpha, max atom move = 1 0.000512841 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 67.68 Neigh | 0.30852 | 0.30852 | 0.30852 | 0.0 | 18.17 Comm | 0.086478 | 0.086478 | 0.086478 | 0.0 | 5.09 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1528 | | | 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: 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 = 266 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 : 863284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863284 -3567.9836 -3567.9836 -11793.852 -2603.1707 1344.3876 -34122.774 -3567.9836 0 863300 -3568.2508 -3568.2508 -801.25891 -894.14229 -1000.9296 -508.70488 -3568.2508 0 863400 -3568.2925 -3568.2925 -15.83484 -73.988044 -125.93 152.41353 -3568.2925 0 863500 -3568.2943 -3568.2943 -19.927852 -41.257594 -98.769986 80.244025 -3568.2943 0 863600 -3568.2944 -3568.2944 20.795529 2.9375257 43.922317 15.526746 -3568.2944 0 863700 -3568.2944 -3568.2944 -4.936879 -0.014881461 -1.0667046 -13.729051 -3568.2944 0 863800 -3568.2944 -3568.2944 -0.0060371106 0.0024027656 0.13172033 -0.15223443 -3568.2944 0 863900 -3568.2944 -3568.2944 -0.085786013 -0.16893054 0.025304017 -0.11373151 -3568.2944 0 864000 -3568.2944 -3568.2944 -0.0013869294 -0.0070032258 -0.010760525 0.013602962 -3568.2944 0 Loop time of 1.91137 on 1 procs for 716 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 = -3567.98361036 -3568.29436727 -3568.29436727 Force two-norm initial, final = 37.7826 3.58604e-05 Force max component initial, final = 36.0994 1.43923e-05 Final line search alpha, max atom move = 1 1.43923e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3048 | 1.3048 | 1.3048 | 0.0 | 68.27 Neigh | 0.36865 | 0.36865 | 0.36865 | 0.0 | 19.29 Comm | 0.080633 | 0.080633 | 0.080633 | 0.0 | 4.22 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.1563 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 266 Dangerous builds = 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 : 864000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864000 -3570.5033 -3570.5033 -10544.087 -4254.104 2625.1227 -30003.281 -3570.5033 0 864100 -3570.741 -3570.741 -4293.1528 -1096.1319 -4104.0893 -7679.2372 -3570.741 0 864200 -3570.7427 -3570.7427 -53.09001 20.421422 -157.40717 -22.284277 -3570.7427 0 864300 -3570.7428 -3570.7428 -8.2352002 -22.998142 5.4219205 -7.129379 -3570.7428 0 864400 -3570.7428 -3570.7428 -21.381464 -46.805906 -15.014017 -2.3244672 -3570.7428 0 864500 -3570.7428 -3570.7428 3.2589514 0.64672009 3.7432522 5.3868819 -3570.7428 0 864600 -3570.7428 -3570.7428 -0.20049151 0.079453958 -0.50491071 -0.17601778 -3570.7428 0 864700 -3570.7428 -3570.7428 -0.0011260003 -0.011385877 0.013115174 -0.0051072985 -3570.7428 0 864800 -3570.7428 -3570.7428 7.411046e-06 3.1156697e-06 1.1665947e-05 7.4515211e-06 -3570.7428 0 864888 -3570.7428 -3570.7428 -4.2716038e-08 -1.1014106e-07 1.3119813e-07 -1.4920519e-07 -3570.7428 0 Loop time of 2.18629 on 1 procs for 888 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 = -3570.50325639 -3570.74283156 -3570.74283156 Force two-norm initial, final = 33.5434 3.41735e-10 Force max component initial, final = 31.7234 1.57776e-10 Final line search alpha, max atom move = 1 1.57776e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 64.33 Neigh | 0.50777 | 0.50777 | 0.50777 | 0.0 | 23.23 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 4.62 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.04 Other | | 0.1699 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 279 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864888 -3572.4144 -3572.4144 -7754.2498 -5777.4584 4325.8346 -21811.126 -3572.4144 0 864900 -3572.5171 -3572.5171 -389.19514 610.86056 -575.44084 -1203.0051 -3572.5171 0 865000 -3572.5415 -3572.5415 91.409659 49.552983 170.46671 54.209283 -3572.5415 0 865100 -3572.5421 -3572.5421 3.0000197 -5.2349283 2.3093048 11.925683 -3572.5421 0 865200 -3572.5422 -3572.5422 -47.006097 -55.78327 4.9827208 -90.217741 -3572.5422 0 865300 -3572.5422 -3572.5422 9.0861407 18.554801 2.1107008 6.5929208 -3572.5422 0 865400 -3572.5422 -3572.5422 -1.4129083 4.1084458 -0.48445972 -7.862711 -3572.5422 0 865500 -3572.5422 -3572.5422 2.1851541 3.1691057 2.6882063 0.69815037 -3572.5422 0 865600 -3572.5422 -3572.5422 -1.7241095 -0.37796662 -2.1690384 -2.6253234 -3572.5422 0 865700 -3572.5422 -3572.5422 -0.0038230377 0.0053828986 -0.027715569 0.010863557 -3572.5422 0 865800 -3572.5422 -3572.5422 0.0031870144 0.004156483 0.0022820881 0.0031224721 -3572.5422 0 865896 -3572.5422 -3572.5422 -8.924731e-05 -0.00030363372 3.5655439e-05 2.3635583e-07 -3572.5422 0 Loop time of 2.2456 on 1 procs for 1008 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 = -3572.41442023 -3572.54217302 -3572.54217302 Force two-norm initial, final = 25.2986 4.51776e-07 Force max component initial, final = 23.0506 3.20793e-07 Final line search alpha, max atom move = 1 3.20793e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6607 | 1.6607 | 1.6607 | 0.0 | 73.95 Neigh | 0.30186 | 0.30186 | 0.30186 | 0.0 | 13.44 Comm | 0.079863 | 0.079863 | 0.079863 | 0.0 | 3.56 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.05 Other | | 0.2019 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 266 Dangerous builds = 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 : 865896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865896 -3573.4017 -3573.4017 -4374.6971 -7460.4226 5947.9983 -11611.667 -3573.4017 0 865900 -3573.4187 -3573.4187 -736.44117 777.75622 8594.7943 -11581.874 -3573.4187 0 866000 -3573.4347 -3573.4347 -75.19499 53.920983 -275.79425 -3.7116999 -3573.4347 0 866100 -3573.4349 -3573.4349 24.98802 30.185238 0.75997636 44.018845 -3573.4349 0 866200 -3573.4349 -3573.4349 0.89685746 1.397656 0.55964972 0.73326662 -3573.4349 0 866300 -3573.4349 -3573.4349 0.40181075 0.47207507 0.5263328 0.20702438 -3573.4349 0 866400 -3573.4349 -3573.4349 -0.12433534 -0.13003154 -0.084146676 -0.1588278 -3573.4349 0 866500 -3573.4349 -3573.4349 0.046529581 0.0042370462 0.037914531 0.097437165 -3573.4349 0 866600 -3573.4349 -3573.4349 0.096233922 -0.12786758 0.018280372 0.39828897 -3573.4349 0 866700 -3573.4349 -3573.4349 0.017432815 0.0073639991 0.026078824 0.018855621 -3573.4349 0 866704 -3573.4349 -3573.4349 0.0095237726 0.010706214 0.0046254949 0.013239609 -3573.4349 0 Loop time of 1.56443 on 1 procs for 808 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.40168836 -3573.43485811 -3573.43485811 Force two-norm initial, final = 16.2827 1.86862e-05 Force max component initial, final = 12.2675 1.3988e-05 Final line search alpha, max atom move = 1 1.3988e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 76.11 Neigh | 0.18573 | 0.18573 | 0.18573 | 0.0 | 11.87 Comm | 0.054523 | 0.054523 | 0.054523 | 0.0 | 3.49 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.1324 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 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 : 866704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866704 -3573.3797 -3573.3797 185.66401 -7710.9484 7363.3617 904.5787 -3573.3797 0 866800 -3573.3816 -3573.3816 -3.6208635 9.2500492 -23.168645 3.0560055 -3573.3816 0 866900 -3573.3816 -3573.3816 -0.50232622 0.037094373 -0.48819448 -1.0558785 -3573.3816 0 867000 -3573.3816 -3573.3816 -0.32246122 -0.83390995 0.16414064 -0.29761434 -3573.3816 0 867100 -3573.3816 -3573.3816 0.034001294 0.18902968 -0.17126836 0.084242565 -3573.3816 0 867200 -3573.3816 -3573.3816 0.0017866835 0.042004941 -0.079632085 0.042987195 -3573.3816 0 867300 -3573.3816 -3573.3816 0.00028751432 0.00027489321 7.3748602e-05 0.00051390115 -3573.3816 0 867400 -3573.3816 -3573.3816 -0.00013782709 -1.0613562e-05 -0.00012850339 -0.00027436431 -3573.3816 0 867434 -3573.3816 -3573.3816 9.9543237e-06 2.0325376e-05 -6.5685612e-06 1.6106156e-05 -3573.3816 0 Loop time of 2.19588 on 1 procs for 730 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 = -3573.37969227 -3573.3816157 -3573.3816157 Force two-norm initial, final = 11.3066 2.83287e-08 Force max component initial, final = 8.14505 2.14745e-08 Final line search alpha, max atom move = 1 2.14745e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7189 | 1.7189 | 1.7189 | 0.0 | 78.28 Neigh | 0.18091 | 0.18091 | 0.18091 | 0.0 | 8.24 Comm | 0.090674 | 0.090674 | 0.090674 | 0.0 | 4.13 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.2044 | | | 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: 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 = 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 : 867434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867434 -3572.5522 -3572.5522 3799.5616 -7448.5456 8041.8988 10805.332 -3572.5522 0 867500 -3572.5807 -3572.5807 -72.310894 -20.959321 306.23876 -502.21212 -3572.5807 0 867600 -3572.5815 -3572.5815 7.4181396 24.979829 1.1097109 -3.8351211 -3572.5815 0 867700 -3572.5815 -3572.5815 6.5141249 -31.753393 10.662326 40.633441 -3572.5815 0 867800 -3572.5815 -3572.5815 -3.6165831 -13.837891 -3.1548088 6.14295 -3572.5815 0 867900 -3572.5815 -3572.5815 -0.16720872 -0.22151795 -0.36828661 0.0881784 -3572.5815 0 868000 -3572.5815 -3572.5815 0.059670901 -0.028757338 0.077829287 0.12994076 -3572.5815 0 868100 -3572.5815 -3572.5815 0.0069653937 0.01957087 -0.00081931489 0.0021446257 -3572.5815 0 868200 -3572.5815 -3572.5815 6.4184005e-05 5.0933671e-05 0.00010638374 3.5234602e-05 -3572.5815 0 868300 -3572.5815 -3572.5815 8.692764e-07 1.2281059e-06 4.0284559e-07 9.7687773e-07 -3572.5815 0 868397 -3572.5815 -3572.5815 6.1248983e-08 1.178256e-08 8.9771175e-08 8.2193212e-08 -3572.5815 0 Loop time of 2.49934 on 1 procs for 963 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 = -3572.55216028 -3572.58148235 -3572.58148235 Force two-norm initial, final = 16.6418 1.62768e-10 Force max component initial, final = 11.4137 9.48212e-11 Final line search alpha, max atom move = 1 9.48212e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8865 | 1.8865 | 1.8865 | 0.0 | 75.48 Neigh | 0.22583 | 0.22583 | 0.22583 | 0.0 | 9.04 Comm | 0.088425 | 0.088425 | 0.088425 | 0.0 | 3.54 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Other | | 0.2973 | | | 11.89 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: 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 = 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 : 868397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868397 -3571.2789 -3571.2789 6133.0517 -6639.1663 8004.327 17033.994 -3571.2789 0 868400 -3571.2873 -3571.2873 4993.5378 1813.5284 551.13032 12615.955 -3571.2873 0 868500 -3571.3454 -3571.3454 20.028341 189.86063 -40.09963 -89.675976 -3571.3454 0 868600 -3571.3459 -3571.3459 -14.354672 -7.8446161 -10.324027 -24.895374 -3571.3459 0 868700 -3571.3459 -3571.3459 -30.036856 10.879886 -49.234613 -51.75584 -3571.3459 0 868800 -3571.3459 -3571.3459 -2.4108841 0.22617695 -2.9638306 -4.4949987 -3571.3459 0 868900 -3571.3459 -3571.3459 1.9779664 -1.0488685 8.9902451 -2.0074775 -3571.3459 0 869000 -3571.3459 -3571.3459 -0.4388415 0.044905038 -0.57216122 -0.78926831 -3571.3459 0 869076 -3571.3459 -3571.3459 0.079126644 -0.12554859 0.6487577 -0.28582917 -3571.3459 0 Loop time of 1.5765 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 = -3571.27886004 -3571.34589372 -3571.34589372 Force two-norm initial, final = 21.8001 0.000871812 Force max component initial, final = 17.9956 0.000685442 Final line search alpha, max atom move = 1 0.000685442 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 67.74 Neigh | 0.30473 | 0.30473 | 0.30473 | 0.0 | 19.33 Comm | 0.07398 | 0.07398 | 0.07398 | 0.0 | 4.69 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.05 Other | | 0.1289 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 244 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 : 869076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869076 -3569.8809 -3569.8809 6913.1134 -5683.1504 7207.0454 19215.445 -3569.8809 0 869100 -3569.9567 -3569.9567 213.24541 498.82011 507.84638 -366.93028 -3569.9567 0 869200 -3569.9642 -3569.9642 -5.2205402 64.113818 -115.07471 35.299271 -3569.9642 0 869300 -3569.9645 -3569.9645 18.133138 86.87346 -151.64535 119.1713 -3569.9645 0 869400 -3569.9645 -3569.9645 -0.10887412 -14.80975 10.564909 3.9182187 -3569.9645 0 869500 -3569.9645 -3569.9645 3.0790597 -6.9534353 11.9615 4.2291143 -3569.9645 0 869600 -3569.9645 -3569.9645 -0.10687886 -0.25222283 1.2348031 -1.3032169 -3569.9645 0 869700 -3569.9645 -3569.9645 0.026058144 0.37168188 -0.084171414 -0.20933603 -3569.9645 0 869800 -3569.9645 -3569.9645 -0.050338094 -0.10114985 -0.12466328 0.074798849 -3569.9645 0 869900 -3569.9645 -3569.9645 -0.0023879005 -0.0021121215 -0.0026336359 -0.0024179442 -3569.9645 0 869975 -3569.9645 -3569.9645 -1.2148653e-05 -2.636983e-05 -1.5536237e-05 5.4601096e-06 -3569.9645 0 Loop time of 2.03077 on 1 procs for 899 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 = -3569.88094259 -3569.96451476 -3569.96451476 Force two-norm initial, final = 23.3498 9.67495e-08 Force max component initial, final = 20.3049 2.78769e-08 Final line search alpha, max atom move = 1 2.78769e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 70.33 Neigh | 0.32847 | 0.32847 | 0.32847 | 0.0 | 16.17 Comm | 0.097086 | 0.097086 | 0.097086 | 0.0 | 4.78 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.1758 | | | 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: 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 = 277 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 : 869975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869975 -3568.5645 -3568.5645 6653.0322 -4645.7471 6052.5515 18552.292 -3568.5645 0 870000 -3568.6338 -3568.6338 1630.1535 962.56611 2596.173 1331.7215 -3568.6338 0 870100 -3568.6409 -3568.6409 -203.40573 -318.53819 -68.945159 -222.73383 -3568.6409 0 870200 -3568.6414 -3568.6414 109.28758 116.87067 83.022857 127.96921 -3568.6414 0 870300 -3568.6414 -3568.6414 -20.203889 -15.277725 25.486429 -70.82037 -3568.6414 0 870400 -3568.6414 -3568.6414 -20.371512 -41.697956 -4.7305711 -14.68601 -3568.6414 0 870500 -3568.6414 -3568.6414 0.61822255 2.977753 -0.72752841 -0.39555699 -3568.6414 0 870558 -3568.6414 -3568.6414 -0.44811539 -0.37115154 -0.24101192 -0.7321827 -3568.6414 0 Loop time of 2.05455 on 1 procs for 583 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 = -3568.56452722 -3568.6414375 -3568.6414375 Force two-norm initial, final = 22.0285 0.00102907 Force max component initial, final = 19.6094 0.000773866 Final line search alpha, max atom move = 1 0.000773866 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 60.57 Neigh | 0.61163 | 0.61163 | 0.61163 | 0.0 | 29.77 Comm | 0.061246 | 0.061246 | 0.061246 | 0.0 | 2.98 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.03 Other | | 0.1364 | | | 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: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 303 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 : 870558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870558 -3567.4432 -3567.4432 5748.5117 -3654.6332 4875.0352 16025.133 -3567.4432 0 870600 -3567.4967 -3567.4967 -79.210465 -1078.8981 834.32626 6.9404877 -3567.4967 0 870700 -3567.5001 -3567.5001 -349.57555 -274.43613 -925.3312 151.04068 -3567.5001 0 870800 -3567.5002 -3567.5002 -30.574879 31.491954 -95.001607 -28.214984 -3567.5002 0 870900 -3567.5002 -3567.5002 -16.515717 -30.897016 -1.916471 -16.733665 -3567.5002 0 871000 -3567.5002 -3567.5002 -3.7944354 -5.2231776 -4.054235 -2.1058936 -3567.5002 0 871100 -3567.5002 -3567.5002 -0.12300586 -0.28674819 -0.17821953 0.095950138 -3567.5002 0 871200 -3567.5002 -3567.5002 0.0052021503 0.0025677064 0.0069458241 0.0060929204 -3567.5002 0 871300 -3567.5002 -3567.5002 2.6291453e-05 -4.2719128e-05 9.8017359e-06 0.00011179175 -3567.5002 0 871318 -3567.5002 -3567.5002 2.0632394e-06 4.9374211e-06 2.4143129e-07 1.0108658e-06 -3567.5002 0 Loop time of 2.05424 on 1 procs for 760 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 = -3567.4431913 -3567.50018989 -3567.50018989 Force two-norm initial, final = 18.8382 5.65214e-09 Force max component initial, final = 16.9427 5.22173e-09 Final line search alpha, max atom move = 1 5.22173e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 70.67 Neigh | 0.3589 | 0.3589 | 0.3589 | 0.0 | 17.47 Comm | 0.08146 | 0.08146 | 0.08146 | 0.0 | 3.97 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.161 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 272 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 : 871318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871318 -3566.5785 -3566.5785 4547.1701 -2531.8598 3675.5935 12497.776 -3566.5785 0 871400 -3566.6126 -3566.6126 -271.49437 -299.95163 -22.084745 -492.44674 -3566.6126 0 871500 -3566.6132 -3566.6132 -208.69043 -300.32251 -173.9003 -151.84849 -3566.6132 0 871600 -3566.6133 -3566.6133 -31.357329 -34.90564 -39.350218 -19.816128 -3566.6133 0 871700 -3566.6133 -3566.6133 0.40902071 -0.071542113 0.61678835 0.68181589 -3566.6133 0 871800 -3566.6133 -3566.6133 0.1664804 0.28625591 0.13278666 0.080398628 -3566.6133 0 871900 -3566.6133 -3566.6133 -0.15950582 -0.69533197 0.69941699 -0.48260246 -3566.6133 0 871967 -3566.6133 -3566.6133 0.049035177 0.00081910049 0.019784908 0.12650152 -3566.6133 0 Loop time of 1.34375 on 1 procs for 649 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 = -3566.57851704 -3566.61327322 -3566.61327322 Force two-norm initial, final = 14.5857 0.00028228 Force max component initial, final = 13.2164 0.000133773 Final line search alpha, max atom move = 1 0.000133773 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94628 | 0.94628 | 0.94628 | 0.0 | 70.42 Neigh | 0.25356 | 0.25356 | 0.25356 | 0.0 | 18.87 Comm | 0.047368 | 0.047368 | 0.047368 | 0.0 | 3.53 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.05 Other | | 0.09572 | | | 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: 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 = 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 : 871967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871967 -3565.9994 -3565.9994 2915.8075 -1925.3428 2332.2522 8340.5129 -3565.9994 0 872000 -3566.0139 -3566.0139 42.774868 21.089413 14.549136 92.686053 -3566.0139 0 872100 -3566.0152 -3566.0152 -52.532487 5.2488019 -80.270433 -82.57583 -3566.0152 0 872200 -3566.0152 -3566.0152 -3.2481182 -3.6115925 -6.4832361 0.3504741 -3566.0152 0 872300 -3566.0152 -3566.0152 -1.3645164 -0.47347393 2.9181142 -6.5381896 -3566.0152 0 872400 -3566.0152 -3566.0152 -2.1137472 -1.5781716 -3.516825 -1.2462449 -3566.0152 0 872500 -3566.0152 -3566.0152 0.88217835 0.93898766 0.480426 1.2271214 -3566.0152 0 872600 -3566.0152 -3566.0152 0.38649239 0.64769079 0.20899309 0.3027933 -3566.0152 0 872690 -3566.0152 -3566.0152 0.0033893684 0.0061025278 0.0027975339 0.0012680435 -3566.0152 0 Loop time of 1.44713 on 1 procs for 723 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 = -3565.99943551 -3566.01520784 -3566.01520784 Force two-norm initial, final = 9.75114 1.3804e-05 Force max component initial, final = 8.82173 6.45562e-06 Final line search alpha, max atom move = 1 6.45562e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99921 | 0.99921 | 0.99921 | 0.0 | 69.05 Neigh | 0.27571 | 0.27571 | 0.27571 | 0.0 | 19.05 Comm | 0.062612 | 0.062612 | 0.062612 | 0.0 | 4.33 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.1087 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 224 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872690 -3565.7212 -3565.7212 1427.4773 -896.66588 1109.4586 4069.6393 -3565.7212 0 872700 -3565.7241 -3565.7241 1483.5773 2076.4811 1047.1796 1327.0712 -3565.7241 0 872800 -3565.725 -3565.725 -12.093959 2.8231601 -43.473702 4.3686657 -3565.725 0 872900 -3565.725 -3565.725 -14.39865 -27.536723 -16.200763 0.54153548 -3565.725 0 873000 -3565.725 -3565.725 3.6811136 6.1634629 4.079315 0.80056272 -3565.725 0 873100 -3565.725 -3565.725 -0.26988425 -0.71024455 0.13570847 -0.23511665 -3565.725 0 873200 -3565.725 -3565.725 -0.026946518 -0.16479138 -0.17201492 0.25596675 -3565.725 0 873300 -3565.725 -3565.725 -0.15454184 -0.10849768 -0.37498023 0.019852403 -3565.725 0 873400 -3565.725 -3565.725 0.012562394 0.041867616 0.11530616 -0.11948659 -3565.725 0 873500 -3565.725 -3565.725 0.0059975085 0.0056405324 0.0071051071 0.0052468859 -3565.725 0 873600 -3565.725 -3565.725 0.0001481227 0.00025175029 -0.00010318444 0.00029580225 -3565.725 0 873700 -3565.725 -3565.725 -6.0550086e-07 -6.1036999e-07 -5.0869415e-07 -6.9743844e-07 -3565.725 0 873800 -3565.725 -3565.725 2.5297121e-08 7.5716775e-07 5.2916044e-08 -7.3419243e-07 -3565.725 0 873815 -3565.725 -3565.725 -1.8012051e-08 -3.8559378e-08 -3.2885531e-08 1.7408755e-08 -3565.725 0 Loop time of 2.80225 on 1 procs for 1125 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 = -3565.72118711 -3565.72497326 -3565.72497326 Force two-norm initial, final = 4.74042 1.08976e-10 Force max component initial, final = 4.30497 4.07922e-11 Final line search alpha, max atom move = 1 4.07922e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1677 | 2.1677 | 2.1677 | 0.0 | 77.36 Neigh | 0.1909 | 0.1909 | 0.1909 | 0.0 | 6.81 Comm | 0.14737 | 0.14737 | 0.14737 | 0.0 | 5.26 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.05 Other | | 0.2946 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 118 Dangerous builds = 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 : 873815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873815 -3565.746 -3565.746 48.872159 101.07522 146.66106 -101.1198 -3565.746 0 873900 -3565.746 -3565.746 0.59454716 0.33967267 0.53487385 0.90909495 -3565.746 0 874000 -3565.746 -3565.746 -0.53740601 -0.58913805 -0.18875407 -0.83432591 -3565.746 0 874100 -3565.746 -3565.746 -0.00013360329 -9.5654929e-05 -0.00041660808 0.00011145315 -3565.746 0 874200 -3565.746 -3565.746 -4.4112153e-06 -0.00013974061 0.00010318991 2.3317058e-05 -3565.746 0 874300 -3565.746 -3565.746 -2.9687427e-07 -5.431796e-07 -1.853414e-07 -1.6210182e-07 -3565.746 0 874319 -3565.746 -3565.746 -9.0662384e-08 -9.9354679e-08 -8.2791705e-08 -8.9840769e-08 -3565.746 0 Loop time of 0.851513 on 1 procs for 504 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 = -3565.74595068 -3565.74595874 -3565.74595874 Force two-norm initial, final = 0.226388 2.1089e-10 Force max component initial, final = 0.155151 1.05107e-10 Final line search alpha, max atom move = 1 1.05107e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71167 | 0.71167 | 0.71167 | 0.0 | 83.58 Neigh | 0.020066 | 0.020066 | 0.020066 | 0.0 | 2.36 Comm | 0.029938 | 0.029938 | 0.029938 | 0.0 | 3.52 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.07 Other | | 0.08914 | | | 10.47 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874319 -3566.0753 -3566.0753 -1703.9858 792.15355 -1289.4183 -4614.6927 -3566.0753 0 874400 -3566.08 -3566.08 23.720675 97.981273 -93.67575 66.856501 -3566.08 0 874500 -3566.0801 -3566.0801 0.21894776 12.318069 -6.1063781 -5.554848 -3566.0801 0 874600 -3566.0801 -3566.0801 0.57633423 0.43709585 0.49181117 0.80009566 -3566.0801 0 874700 -3566.0801 -3566.0801 0.15750194 -2.2715438 3.0425594 -0.29850977 -3566.0801 0 874800 -3566.0801 -3566.0801 0.031761699 0.04272586 0.065273853 -0.012714616 -3566.0801 0 874900 -3566.0801 -3566.0801 -0.035300831 -0.074980642 0.021959333 -0.052881184 -3566.0801 0 874945 -3566.0801 -3566.0801 -0.005959806 0.033801954 -0.022781696 -0.028899676 -3566.0801 0 Loop time of 1.31084 on 1 procs for 626 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.07533806 -3566.08009986 -3566.08009986 Force two-norm initial, final = 5.32598 6.00105e-05 Force max component initial, final = 4.88185 3.57557e-05 Final line search alpha, max atom move = 1 3.57557e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92799 | 0.92799 | 0.92799 | 0.0 | 70.79 Neigh | 0.22445 | 0.22445 | 0.22445 | 0.0 | 17.12 Comm | 0.049259 | 0.049259 | 0.049259 | 0.0 | 3.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.05 Other | | 0.1083 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 874945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874945 -3566.7034 -3566.7034 -2940.1902 1955.3428 -2359.0798 -8416.8337 -3566.7034 0 875000 -3566.7196 -3566.7196 159.32259 44.461293 39.620087 393.88639 -3566.7196 0 875100 -3566.7203 -3566.7203 -13.791218 -14.018843 -17.127108 -10.227704 -3566.7203 0 875200 -3566.7203 -3566.7203 -24.045781 -34.710556 -12.37163 -25.055158 -3566.7203 0 875300 -3566.7203 -3566.7203 0.3530347 -0.11511101 0.65859009 0.51562503 -3566.7203 0 875400 -3566.7203 -3566.7203 0.39911181 -0.50849821 2.2874441 -0.58161051 -3566.7203 0 875500 -3566.7203 -3566.7203 0.49774005 0.45650032 0.93525356 0.10146627 -3566.7203 0 875600 -3566.7203 -3566.7203 0.068696811 0.075815374 0.12606312 0.0042119394 -3566.7203 0 875700 -3566.7203 -3566.7203 -0.08219067 -0.10567844 -0.16878755 0.027893975 -3566.7203 0 875800 -3566.7203 -3566.7203 -0.003282665 -0.0070656914 -0.038317851 0.035535547 -3566.7203 0 875900 -3566.7203 -3566.7203 0.0051687716 0.004161998 0.0012837849 0.010060532 -3566.7203 0 875922 -3566.7203 -3566.7203 0.0032828526 0.0053407396 0.0031174045 0.0013904136 -3566.7203 0 Loop time of 2.4375 on 1 procs for 977 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 = -3566.70341292 -3566.7203339 -3566.7203339 Force two-norm initial, final = 9.83943 1.29979e-05 Force max component initial, final = 8.90345 5.64858e-06 Final line search alpha, max atom move = 1 5.64858e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8051 | 1.8051 | 1.8051 | 0.0 | 74.05 Neigh | 0.3109 | 0.3109 | 0.3109 | 0.0 | 12.75 Comm | 0.090236 | 0.090236 | 0.090236 | 0.0 | 3.70 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.05 Other | | 0.2298 | | | 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: 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 = 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 : 875922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875922 -3567.6116 -3567.6116 -4310.1634 2592.4154 -3477.4387 -12045.467 -3567.6116 0 876000 -3567.6458 -3567.6458 -341.47657 3.7485957 -429.28831 -598.88999 -3567.6458 0 876100 -3567.6469 -3567.6469 8.6830409 10.935973 24.738986 -9.6258363 -3567.6469 0 876200 -3567.6469 -3567.6469 11.608603 24.579604 -21.503711 31.749916 -3567.6469 0 876300 -3567.6469 -3567.6469 -2.4705967 -2.0869348 -5.1233299 -0.2015253 -3567.6469 0 876400 -3567.6469 -3567.6469 0.30091343 0.50396892 0.13445083 0.26432052 -3567.6469 0 876500 -3567.6469 -3567.6469 0.049111689 0.025067474 0.024381556 0.097886038 -3567.6469 0 876600 -3567.6469 -3567.6469 0.2351737 0.2021781 -0.1245465 0.62788949 -3567.6469 0 876700 -3567.6469 -3567.6469 0.0050842604 0.017832267 0.01592869 -0.018508176 -3567.6469 0 876800 -3567.6469 -3567.6469 5.954705e-06 8.8840449e-06 7.7542589e-06 1.2258111e-06 -3567.6469 0 876900 -3567.6469 -3567.6469 7.0099646e-07 1.9251996e-06 4.4193995e-08 1.3359575e-07 -3567.6469 0 876925 -3567.6469 -3567.6469 -9.4609612e-09 -1.6042227e-08 -3.7058827e-08 2.471817e-08 -3567.6469 0 Loop time of 2.51061 on 1 procs for 1003 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 = -3567.61161811 -3567.64688031 -3567.64688031 Force two-norm initial, final = 14.0649 1.03822e-10 Force max component initial, final = 12.7402 3.91901e-11 Final line search alpha, max atom move = 1 3.91901e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7468 | 1.7468 | 1.7468 | 0.0 | 69.58 Neigh | 0.36567 | 0.36567 | 0.36567 | 0.0 | 14.56 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 5.97 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.04 Other | | 0.2469 | | | 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: 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 = 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 : 876925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876925 -3568.7641 -3568.7641 -5455.0353 3371.5163 -4621.4332 -15115.189 -3568.7641 0 877000 -3568.8195 -3568.8195 -91.833326 -94.059141 -95.03253 -86.408306 -3568.8195 0 877100 -3568.8203 -3568.8203 -11.958663 -20.552078 -1.7443885 -13.579523 -3568.8203 0 877200 -3568.8203 -3568.8203 -1.9047072 0.72213587 0.3197731 -6.7560306 -3568.8203 0 877300 -3568.8203 -3568.8203 -0.6656747 -1.6221374 -0.6762601 0.30137342 -3568.8203 0 877400 -3568.8203 -3568.8203 0.93852799 1.6986351 1.3878277 -0.27087889 -3568.8203 0 877500 -3568.8203 -3568.8203 -0.088584751 0.057082101 -0.043293179 -0.27954318 -3568.8203 0 877600 -3568.8203 -3568.8203 -0.0071666335 -0.0075975296 -0.0087998262 -0.0051025447 -3568.8203 0 877693 -3568.8203 -3568.8203 1.7776634e-06 -1.5608822e-05 6.0493759e-06 1.4892437e-05 -3568.8203 0 Loop time of 1.75484 on 1 procs for 768 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 = -3568.76409079 -3568.82027009 -3568.82027009 Force two-norm initial, final = 17.743 2.37644e-08 Force max component initial, final = 15.984 1.65008e-08 Final line search alpha, max atom move = 1 1.65008e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 70.17 Neigh | 0.31859 | 0.31859 | 0.31859 | 0.0 | 18.15 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 3.31 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.05 Other | | 0.1458 | | | 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: 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 = 226 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877693 -3570.0928 -3570.0928 -6096.8139 4285.2561 -5637.5943 -16938.103 -3570.0928 0 877700 -3570.1425 -3570.1425 -4.1695364 -825.78036 -95.207408 908.47916 -3570.1425 0 877800 -3570.1653 -3570.1653 -351.56587 -386.88196 -91.569689 -576.24596 -3570.1653 0 877900 -3570.166 -3570.166 46.056291 83.615248 26.914935 27.638691 -3570.166 0 878000 -3570.1661 -3570.1661 37.610615 38.160901 32.075931 42.595013 -3570.1661 0 878100 -3570.1661 -3570.1661 0.99945213 -3.0214379 1.6178975 4.4018968 -3570.1661 0 878200 -3570.1661 -3570.1661 0.42612691 -0.81752523 -0.11131851 2.2072245 -3570.1661 0 878300 -3570.1661 -3570.1661 -0.13786548 -0.29825527 -0.18155356 0.066212394 -3570.1661 0 878383 -3570.1661 -3570.1661 0.15772136 0.36234816 -0.0038821302 0.11469805 -3570.1661 0 Loop time of 1.74124 on 1 procs for 690 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 = -3570.09276526 -3570.16607089 -3570.16607089 Force two-norm initial, final = 20.1511 0.000481032 Force max component initial, final = 17.9075 0.000382938 Final line search alpha, max atom move = 1 0.000382938 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 63.69 Neigh | 0.36669 | 0.36669 | 0.36669 | 0.0 | 21.06 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 5.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.1622 | | | 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: 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 = 250 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878383 -3571.4744 -3571.4744 -6173.5098 5278.1383 -6562.1273 -17236.54 -3571.4744 0 878400 -3571.5413 -3571.5413 -59.250753 -468.05518 -173.33001 463.63293 -3571.5413 0 878500 -3571.551 -3571.551 -41.597215 -133.42904 -122.70155 131.33894 -3571.551 0 878600 -3571.5516 -3571.5516 -9.6763438 -20.321315 -8.056488 -0.65122873 -3571.5516 0 878700 -3571.5516 -3571.5516 -1.9582058 3.4033996 -9.0846395 -0.19337741 -3571.5516 0 878800 -3571.5516 -3571.5516 -15.684497 -3.8840107 -14.610106 -28.559375 -3571.5516 0 878900 -3571.5516 -3571.5516 -0.19084318 -0.35382863 -0.20762652 -0.011074385 -3571.5516 0 879000 -3571.5516 -3571.5516 0.0035032763 0.0040982525 -0.011070134 0.017481711 -3571.5516 0 879100 -3571.5516 -3571.5516 -0.00060292037 -0.0054650526 -0.011786491 0.015442782 -3571.5516 0 879200 -3571.5516 -3571.5516 1.897869e-08 4.3967372e-08 -1.7354839e-07 1.8651709e-07 -3571.5516 0 879300 -3571.5516 -3571.5516 3.9605393e-08 1.2048237e-07 -9.1255032e-08 8.9588843e-08 -3571.5516 0 879351 -3571.5516 -3571.5516 -4.1611857e-08 -8.019148e-08 -4.7660663e-08 3.0165709e-09 -3571.5516 0 Loop time of 2.43145 on 1 procs for 968 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 = -3571.47437607 -3571.55164952 -3571.55164952 Force two-norm initial, final = 21.0234 1.14631e-10 Force max component initial, final = 18.2182 8.47215e-11 Final line search alpha, max atom move = 1 8.47215e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7627 | 1.7627 | 1.7627 | 0.0 | 72.50 Neigh | 0.34601 | 0.34601 | 0.34601 | 0.0 | 14.23 Comm | 0.08593 | 0.08593 | 0.08593 | 0.0 | 3.53 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.04 Other | | 0.2355 | | | 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: 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 = 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 : 879351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879351 -3572.702 -3572.702 -5361.7047 6218.3473 -7262.1161 -15041.345 -3572.702 0 879400 -3572.7579 -3572.7579 -717.17799 -1153.0408 -932.79351 -65.699714 -3572.7579 0 879500 -3572.7614 -3572.7614 -251.92999 -51.094131 -307.9591 -396.73673 -3572.7614 0 879600 -3572.7615 -3572.7615 -5.3126731 -5.955317 -6.8923536 -3.0903488 -3572.7615 0 879700 -3572.7615 -3572.7615 2.350533 14.35893 -8.5106104 1.2032792 -3572.7615 0 879800 -3572.7615 -3572.7615 -0.35152887 -0.31190969 -0.30576696 -0.43690996 -3572.7615 0 879803 -3572.7615 -3572.7615 -0.12415532 0.044278439 -0.24908944 -0.16765496 -3572.7615 0 Loop time of 1.33818 on 1 procs for 452 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 = -3572.70200692 -3572.76149956 -3572.76149956 Force two-norm initial, final = 19.4562 0.00039817 Force max component initial, final = 15.8937 0.000263187 Final line search alpha, max atom move = 1 0.000263187 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95556 | 0.95556 | 0.95556 | 0.0 | 71.41 Neigh | 0.25373 | 0.25373 | 0.25373 | 0.0 | 18.96 Comm | 0.038687 | 0.038687 | 0.038687 | 0.0 | 2.89 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.04 Other | | 0.08957 | | | 6.69 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 196 Dangerous builds = 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 : 879803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879803 -3573.4757 -3573.4757 -3270.9627 7056.0127 -7518.6787 -9350.2221 -3573.4757 0 879900 -3573.4993 -3573.4993 29.06934 7.0543278 22.789544 57.364149 -3573.4993 0 880000 -3573.4998 -3573.4998 -0.94375972 18.079221 -20.849568 -0.060931961 -3573.4998 0 880100 -3573.4998 -3573.4998 -21.146516 -25.369844 -30.820653 -7.2490515 -3573.4998 0 880200 -3573.4998 -3573.4998 0.27060912 0.091701227 0.74064462 -0.020518486 -3573.4998 0 880300 -3573.4998 -3573.4998 0.010510257 0.029426388 0.012200436 -0.010096054 -3573.4998 0 880400 -3573.4998 -3573.4998 0.00043849468 -0.0019030941 0.0012980272 0.0019205509 -3573.4998 0 880500 -3573.4998 -3573.4998 0.00032830662 0.00023317699 0.00025010483 0.00050163804 -3573.4998 0 880600 -3573.4998 -3573.4998 2.4540173e-08 2.0916965e-08 -3.8835005e-08 9.1538559e-08 -3573.4998 0 880614 -3573.4998 -3573.4998 3.4560072e-08 1.9613805e-07 -1.8226897e-08 -7.4230938e-08 -3573.4998 0 Loop time of 1.91191 on 1 procs for 811 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 = -3573.47574224 -3573.49978023 -3573.49978023 Force two-norm initial, final = 15.0198 2.44771e-10 Force max component initial, final = 9.87792 2.07131e-10 Final line search alpha, max atom move = 1 2.07131e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.47 | 1.47 | 1.47 | 0.0 | 76.89 Neigh | 0.21338 | 0.21338 | 0.21338 | 0.0 | 11.16 Comm | 0.084453 | 0.084453 | 0.084453 | 0.0 | 4.42 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.05 Other | | 0.143 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 153 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880614 -3573.456 -3573.456 270.04941 7624.4748 -7168.9691 354.64244 -3573.456 0 880700 -3573.4577 -3573.4577 9.7788893 3.3552752 16.153519 9.8278734 -3573.4577 0 880800 -3573.4577 -3573.4577 -0.86481668 -0.92923795 -0.83183922 -0.83337288 -3573.4577 0 880900 -3573.4577 -3573.4577 0.0047788877 -0.012752627 0.0019853636 0.025103927 -3573.4577 0 881000 -3573.4577 -3573.4577 -0.0081758665 -0.012794552 -0.0093971702 -0.002335877 -3573.4577 0 881100 -3573.4577 -3573.4577 -5.8000467e-06 -3.9820986e-05 -1.091405e-05 3.3334896e-05 -3573.4577 0 881200 -3573.4577 -3573.4577 1.4596364e-07 1.33246e-07 5.6188553e-08 2.4845638e-07 -3573.4577 0 881235 -3573.4577 -3573.4577 2.5337785e-08 9.5819493e-08 -5.452238e-09 -1.4353899e-08 -3573.4577 0 Loop time of 0.996917 on 1 procs for 621 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 = -3573.45604359 -3573.45771597 -3573.45771597 Force two-norm initial, final = 11.0616 1.12386e-10 Force max component initial, final = 8.05373 1.01193e-10 Final line search alpha, max atom move = 1 1.01193e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78264 | 0.78264 | 0.78264 | 0.0 | 78.51 Neigh | 0.063617 | 0.063617 | 0.063617 | 0.0 | 6.38 Comm | 0.03543 | 0.03543 | 0.03543 | 0.0 | 3.55 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.1144 | | | 11.48 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: 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 = 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 : 881235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881235 -3572.4131 -3572.4131 5002.5538 7610.6935 -6083.4787 13480.447 -3572.4131 0 881300 -3572.4545 -3572.4545 -73.315878 -9.0790287 -114.79467 -96.073933 -3572.4545 0 881400 -3572.4558 -3572.4558 -30.831683 -92.017961 -60.800002 60.322915 -3572.4558 0 881500 -3572.4558 -3572.4558 -53.564539 -78.04733 -22.865415 -59.780871 -3572.4558 0 881600 -3572.4558 -3572.4558 -0.28748044 -13.828397 13.877103 -0.91114747 -3572.4558 0 881700 -3572.4558 -3572.4558 -1.8275702 2.6295877 -2.9146189 -5.1976795 -3572.4558 0 881800 -3572.4558 -3572.4558 2.9940138 16.635937 -0.89256001 -6.7613357 -3572.4558 0 881900 -3572.4558 -3572.4558 0.151417 0.67393217 -0.38213411 0.16245295 -3572.4558 0 882000 -3572.4558 -3572.4558 -0.0076626314 -0.018186683 -0.041297787 0.036496576 -3572.4558 0 882100 -3572.4558 -3572.4558 0.0032734927 0.14374276 0.14641614 -0.28033843 -3572.4558 0 882200 -3572.4558 -3572.4558 0.036256671 0.026673689 0.023892897 0.058203426 -3572.4558 0 882300 -3572.4558 -3572.4558 0.0011308097 0.0065283744 0.0052704628 -0.0084064081 -3572.4558 0 882400 -3572.4558 -3572.4558 5.4486297e-06 -2.3210465e-05 -2.0822437e-05 6.0378791e-05 -3572.4558 0 882500 -3572.4558 -3572.4558 3.2140528e-06 1.786471e-06 5.8037939e-06 2.0518934e-06 -3572.4558 0 882549 -3572.4558 -3572.4558 7.8632422e-08 1.4285417e-07 2.3256255e-07 -1.3951945e-07 -3572.4558 0 Loop time of 3.53075 on 1 procs for 1314 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 = -3572.4130591 -3572.45581844 -3572.45581844 Force two-norm initial, final = 18.0991 3.68608e-10 Force max component initial, final = 14.2395 2.45749e-10 Final line search alpha, max atom move = 1 2.45749e-10 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6718 | 2.6718 | 2.6718 | 0.0 | 75.67 Neigh | 0.37413 | 0.37413 | 0.37413 | 0.0 | 10.60 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 3.89 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.04 Other | | 0.3457 | | | 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: 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 = 290 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 : 882549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882549 -3570.4056 -3570.4056 9541.1924 6673.5383 -4574.1328 26524.172 -3570.4056 0 882600 -3570.5571 -3570.5571 73.022407 313.12398 57.824547 -151.88131 -3570.5571 0 882700 -3570.5613 -3570.5613 -14.37832 23.744612 -70.050901 3.1713307 -3570.5613 0 882800 -3570.5614 -3570.5614 -69.873579 -144.23556 -65.889769 0.5045878 -3570.5614 0 882900 -3570.5614 -3570.5614 0.11056403 -2.020064 0.65162551 1.7001306 -3570.5614 0 883000 -3570.5614 -3570.5614 -0.56828924 -0.78227575 -0.66816394 -0.25442803 -3570.5614 0 883100 -3570.5614 -3570.5614 0.013381829 0.20557952 -0.22091559 0.055481556 -3570.5614 0 883200 -3570.5614 -3570.5614 -1.9895434e-05 0.0020813188 -0.0010445178 -0.0010964872 -3570.5614 0 883291 -3570.5614 -3570.5614 1.8660288e-06 -5.3427321e-05 6.7351759e-05 -8.3263519e-06 -3570.5614 0 Loop time of 1.63079 on 1 procs for 742 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 = -3570.4055732 -3570.56141067 -3570.56141067 Force two-norm initial, final = 30.5518 2.09782e-07 Force max component initial, final = 28.023 7.11906e-08 Final line search alpha, max atom move = 1 7.11906e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 69.28 Neigh | 0.31567 | 0.31567 | 0.31567 | 0.0 | 19.36 Comm | 0.070165 | 0.070165 | 0.070165 | 0.0 | 4.30 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.1142 | | | 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 = 272 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883291 -3567.7665 -3567.7665 13067.797 5100.4446 -2962.0332 37064.978 -3567.7665 0 883300 -3567.9836 -3567.9836 -8959.1071 -26596.912 10133.032 -10413.442 -3567.9836 0 883400 -3568.0522 -3568.0522 -2730.5153 -3512.3544 -924.30442 -3754.887 -3568.0522 0 883500 -3568.0538 -3568.0538 -30.171563 -5.5534567 -112.55782 27.596587 -3568.0538 0 883600 -3568.0538 -3568.0538 -5.8625432 13.763942 -19.793566 -11.558006 -3568.0538 0 883700 -3568.0538 -3568.0538 -17.040582 42.265555 -73.637813 -19.749488 -3568.0538 0 883800 -3568.0538 -3568.0538 4.196791 11.038346 5.5985262 -4.0464992 -3568.0538 0 883900 -3568.0539 -3568.0539 7.0220336 7.8381844 7.6775386 5.5503779 -3568.0539 0 884000 -3568.0539 -3568.0539 0.013301037 0.013071882 0.013545931 0.013285297 -3568.0539 0 884011 -3568.0539 -3568.0539 0.049671215 0.19100805 -0.015956634 -0.02603777 -3568.0539 0 Loop time of 1.83538 on 1 procs for 720 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 = -3567.76648914 -3568.05385076 -3568.05385076 Force two-norm initial, final = 41.434 0.000205446 Force max component initial, final = 39.1731 0.000201984 Final line search alpha, max atom move = 1 0.000201984 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 67.89 Neigh | 0.3402 | 0.3402 | 0.3402 | 0.0 | 18.54 Comm | 0.072247 | 0.072247 | 0.072247 | 0.0 | 3.94 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.04 Other | | 0.1759 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 288 Dangerous builds = 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 : 884011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884011 -3564.9043 -3564.9043 14812.855 3117.9825 -1679.5878 43000.171 -3564.9043 0 884100 -3565.2621 -3565.2621 -377.78573 -1513.7666 -1095.4744 1475.8838 -3565.2621 0 884200 -3565.2725 -3565.2725 -45.638416 -18.318316 -77.276391 -41.320539 -3565.2725 0 884300 -3565.2725 -3565.2725 12.097454 2.282123 10.510943 23.499297 -3565.2725 0 884400 -3565.2726 -3565.2726 6.5276354 8.4780663 -0.11868108 11.223521 -3565.2726 0 884500 -3565.2726 -3565.2726 -0.29027362 -1.2413688 0.56737587 -0.1968279 -3565.2726 0 884600 -3565.2726 -3565.2726 -0.76257634 1.0944221 -0.63403881 -2.7481123 -3565.2726 0 884700 -3565.2726 -3565.2726 0.49849843 0.42053549 0.3009755 0.7739843 -3565.2726 0 884800 -3565.2726 -3565.2726 0.15395574 0.17481062 0.19343 0.093626603 -3565.2726 0 884900 -3565.2726 -3565.2726 0.13094442 0.031343544 0.3306883 0.030801401 -3565.2726 0 885000 -3565.2726 -3565.2726 0.23724684 0.069225136 0.22090792 0.42160747 -3565.2726 0 885065 -3565.2726 -3565.2726 -0.038817509 0.071745825 -0.23781772 0.049619369 -3565.2726 0 Loop time of 1.95414 on 1 procs for 1054 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 = -3564.90425869 -3565.27255538 -3565.27255538 Force two-norm initial, final = 47.6329 0.000276661 Force max component initial, final = 45.4682 0.000251605 Final line search alpha, max atom move = 1 0.000251605 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 70.42 Neigh | 0.33745 | 0.33745 | 0.33745 | 0.0 | 17.27 Comm | 0.084875 | 0.084875 | 0.084875 | 0.0 | 4.34 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.06 Other | | 0.1543 | | | 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: 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 = 318 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 : 885065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885065 -3562.1043 -3562.1043 15007.101 1198.3159 -759.29611 44582.282 -3562.1043 0 885100 -3562.4711 -3562.4711 -3788.0535 -5168.0769 -3945.2952 -2250.7882 -3562.4711 0 885200 -3562.4886 -3562.4886 -39.901971 -118.84058 -10.746849 9.8815199 -3562.4886 0 885300 -3562.4887 -3562.4887 -5.7117267 -3.5031889 -8.3818427 -5.2501485 -3562.4887 0 885400 -3562.4887 -3562.4887 -26.59162 -74.806249 -3.526844 -1.4417664 -3562.4887 0 885500 -3562.4888 -3562.4888 1.19851 3.3490389 8.5749867 -8.3284955 -3562.4888 0 885600 -3562.4888 -3562.4888 6.8139174 -8.3757798 21.964002 6.8535299 -3562.4888 0 885700 -3562.4888 -3562.4888 -0.34427862 1.0900647 -0.17577289 -1.9471277 -3562.4888 0 885800 -3562.4888 -3562.4888 0.0049220065 0.0042899951 0.004629518 0.0058465065 -3562.4888 0 885900 -3562.4888 -3562.4888 -3.0269316e-05 -0.00075916628 0.00055822079 0.00011013754 -3562.4888 0 886000 -3562.4888 -3562.4888 -2.7936961e-06 -1.5785154e-06 -3.7294246e-06 -3.0731482e-06 -3562.4888 0 886085 -3562.4888 -3562.4888 2.4542378e-08 3.4752188e-08 2.7448195e-08 1.1426751e-08 -3562.4888 0 Loop time of 2.10071 on 1 procs for 1020 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 = -3562.10432514 -3562.48875461 -3562.48875461 Force two-norm initial, final = 49.2181 1.19167e-10 Force max component initial, final = 47.1677 3.67939e-11 Final line search alpha, max atom move = 1 3.67939e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 69.75 Neigh | 0.34481 | 0.34481 | 0.34481 | 0.0 | 16.41 Comm | 0.07938 | 0.07938 | 0.07938 | 0.0 | 3.78 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.05 Other | | 0.21 | | | 10.00 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 = 298 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 : 886085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886085 -3559.5267 -3559.5267 14210.383 -100.59461 -238.47554 42970.22 -3559.5267 0 886100 -3559.8282 -3559.8282 -7500.1769 -255.98331 -12924.461 -9320.0865 -3559.8282 0 886200 -3559.8793 -3559.8793 -195.63185 291.28827 -1.6168029 -876.56702 -3559.8793 0 886300 -3559.8797 -3559.8797 -5.0430671 44.519842 -32.19116 -27.457883 -3559.8797 0 886400 -3559.8797 -3559.8797 31.329208 56.03299 -112.55882 150.51345 -3559.8797 0 886500 -3559.8797 -3559.8797 -0.97841816 -1.3829081 -0.78421997 -0.76812645 -3559.8797 0 886600 -3559.8797 -3559.8797 -0.12887258 -0.25454132 -0.18118901 0.049112591 -3559.8797 0 886700 -3559.8797 -3559.8797 -0.090152568 -0.12172517 -0.026854345 -0.12187819 -3559.8797 0 886800 -3559.8797 -3559.8797 -0.0007163457 -0.0098852202 0.015132202 -0.0073960191 -3559.8797 0 886900 -3559.8797 -3559.8797 0.0021291038 0.00042966083 -0.00041526403 0.0063729146 -3559.8797 0 887000 -3559.8797 -3559.8797 -5.0163782e-05 -9.7969586e-05 -1.4064825e-05 -3.8456936e-05 -3559.8797 0 887010 -3559.8797 -3559.8797 1.339464e-05 3.4128228e-05 -4.2606929e-06 1.0316384e-05 -3559.8797 0 Loop time of 2.10084 on 1 procs for 925 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 = -3559.52669471 -3559.87972742 -3559.87972742 Force two-norm initial, final = 47.3866 3.88315e-08 Force max component initial, final = 45.4893 3.61543e-08 Final line search alpha, max atom move = 1 3.61543e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 67.59 Neigh | 0.4349 | 0.4349 | 0.4349 | 0.0 | 20.70 Comm | 0.076643 | 0.076643 | 0.076643 | 0.0 | 3.65 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.05 Other | | 0.168 | | | 8.00 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 = 317 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 : 887010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887010 -3557.2374 -3557.2374 12867.255 -995.74783 38.214183 39559.297 -3557.2374 0 887100 -3557.5294 -3557.5294 -416.76412 -784.81622 -155.66409 -309.81205 -3557.5294 0 887200 -3557.5331 -3557.5331 14.357286 24.105214 54.331439 -35.364794 -3557.5331 0 887300 -3557.5331 -3557.5331 6.5509482 11.547192 0.82750546 7.2781474 -3557.5331 0 887400 -3557.5331 -3557.5331 4.8452284 10.636515 -4.8990479 8.7982181 -3557.5331 0 887500 -3557.5331 -3557.5331 -3.9334073 -2.4695953 -5.3653773 -3.9652493 -3557.5331 0 887600 -3557.5331 -3557.5331 -0.63105362 -0.72339792 -1.2622037 0.092440728 -3557.5331 0 887700 -3557.5331 -3557.5331 -0.60566275 -0.74200897 -0.81314768 -0.2618316 -3557.5331 0 887739 -3557.5331 -3557.5331 -0.13905887 -0.59834922 -0.30160919 0.48278179 -3557.5331 0 Loop time of 1.49832 on 1 procs for 729 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 = -3557.23737388 -3557.53309977 -3557.53309977 Force two-norm initial, final = 43.6031 0.00138836 Force max component initial, final = 41.9032 0.000634213 Final line search alpha, max atom move = 1 0.000634213 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 70.54 Neigh | 0.26124 | 0.26124 | 0.26124 | 0.0 | 17.44 Comm | 0.056354 | 0.056354 | 0.056354 | 0.0 | 3.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.1229 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 234 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887739 -3557.1691 -3557.1691 1829.8737 455.57048 -588.85545 5622.9061 -3557.1691 0 887800 -3557.1756 -3557.1756 -403.23198 -131.37468 -615.32442 -462.99684 -3557.1756 0 887900 -3557.1757 -3557.1757 -13.981958 -6.6276287 -15.662046 -19.6562 -3557.1757 0 888000 -3557.1757 -3557.1757 5.0787564 2.1614702 8.0431882 5.0316109 -3557.1757 0 888100 -3557.1757 -3557.1757 23.589222 41.249468 26.621366 2.8968323 -3557.1757 0 888200 -3557.1757 -3557.1757 0.62035216 0.16695565 0.43390573 1.2601951 -3557.1757 0 888300 -3557.1757 -3557.1757 0.082064008 0.42763871 -0.49194557 0.31049889 -3557.1757 0 888395 -3557.1757 -3557.1757 -0.013849811 -0.2417578 0.065405248 0.13480312 -3557.1757 0 Loop time of 1.24987 on 1 procs for 656 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 = -3557.16905571 -3557.17574931 -3557.17574931 Force two-norm initial, final = 6.24323 0.00031447 Force max component initial, final = 5.9594 0.000256247 Final line search alpha, max atom move = 1 0.000256247 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89657 | 0.89657 | 0.89657 | 0.0 | 71.73 Neigh | 0.19295 | 0.19295 | 0.19295 | 0.0 | 15.44 Comm | 0.04823 | 0.04823 | 0.04823 | 0.0 | 3.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.1112 | | | 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: 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 = 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 : 888395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888395 -3554.8997 -3554.8997 11398.833 -1242.0461 84.276488 35354.269 -3554.8997 0 888400 -3555.0451 -3555.0451 -21456.976 -19885.38 -18009.696 -26475.853 -3555.0451 0 888500 -3555.1326 -3555.1326 -155.67951 -1038.3231 -142.51626 713.80086 -3555.1326 0 888600 -3555.1342 -3555.1342 3.2085649 -8.1618821 30.805601 -13.018024 -3555.1342 0 888700 -3555.1343 -3555.1343 7.5263592 23.623647 -19.951977 18.907407 -3555.1343 0 888800 -3555.1343 -3555.1343 90.738684 133.29352 73.538576 65.383958 -3555.1343 0 888900 -3555.1343 -3555.1343 0.13619738 -0.027546589 -0.34694542 0.78308416 -3555.1343 0 888916 -3555.1343 -3555.1343 0.39125711 0.67354195 0.44747849 0.052750892 -3555.1343 0 Loop time of 1.63459 on 1 procs for 521 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 = -3554.89967637 -3555.13427627 -3555.13427627 Force two-norm initial, final = 38.9452 0.00179814 Force max component initial, final = 37.4733 0.000714326 Final line search alpha, max atom move = 1 0.000714326 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87245 | 0.87245 | 0.87245 | 0.0 | 53.37 Neigh | 0.52298 | 0.52298 | 0.52298 | 0.0 | 31.99 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 6.25 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.03 Other | | 0.1362 | | | 8.33 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: 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 = 356 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888916 -3553.2323 -3553.2323 9557.4865 -1678.4343 186.90112 30163.993 -3553.2323 0 889000 -3553.4038 -3553.4038 561.27926 265.49882 152.93936 1265.3996 -3553.4038 0 889100 -3553.4051 -3553.4051 7.4717654 18.204612 -8.6439941 12.854678 -3553.4051 0 889200 -3553.4051 -3553.4051 -3.8870819 -1.8145138 -7.6885042 -2.1582277 -3553.4051 0 889300 -3553.4051 -3553.4051 -23.971839 -50.527071 -8.2146515 -13.173796 -3553.4051 0 889400 -3553.4051 -3553.4051 -0.80548708 -0.10774146 -1.7698569 -0.53886288 -3553.4051 0 889500 -3553.4051 -3553.4051 -0.66603529 0.30566997 -1.828482 -0.47529384 -3553.4051 0 889600 -3553.4051 -3553.4051 0.96328851 1.8444104 0.98850018 0.056954908 -3553.4051 0 889700 -3553.4051 -3553.4051 -0.012277906 -0.017804539 -0.035604956 0.016575776 -3553.4051 0 889800 -3553.4051 -3553.4051 -0.000237224 -3.1339948e-05 -0.0006411273 -3.9204751e-05 -3553.4051 0 889900 -3553.4051 -3553.4051 1.1566064e-06 -2.6824454e-07 3.1875485e-06 5.505152e-07 -3553.4051 0 890000 -3553.4051 -3553.4051 -8.0024345e-08 -5.3858937e-08 7.9923658e-08 -2.6613776e-07 -3553.4051 0 890030 -3553.4051 -3553.4051 4.2708334e-08 3.6099071e-07 -2.4266572e-07 9.8000039e-09 -3553.4051 0 Loop time of 2.19494 on 1 procs for 1114 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 = -3553.23225521 -3553.40514746 -3553.40514746 Force two-norm initial, final = 33.2518 6.78606e-10 Force max component initial, final = 31.9884 3.83016e-10 Final line search alpha, max atom move = 1 3.83016e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6609 | 1.6609 | 1.6609 | 0.0 | 75.67 Neigh | 0.27553 | 0.27553 | 0.27553 | 0.0 | 12.55 Comm | 0.087861 | 0.087861 | 0.087861 | 0.0 | 4.00 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.06 Other | | 0.1691 | | | 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: 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 = 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 : 890030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890030 -3551.8569 -3551.8569 7761.4394 -1819.238 90.665413 25012.891 -3551.8569 0 890100 -3551.9755 -3551.9755 197.35135 1615.7395 -1942.41 918.72455 -3551.9755 0 890200 -3551.9775 -3551.9775 -169.3586 -94.24764 -380.75008 -33.078077 -3551.9775 0 890300 -3551.9775 -3551.9775 -5.7650887 -0.97604863 -26.729886 10.410669 -3551.9775 0 890400 -3551.9775 -3551.9775 -0.32175625 1.4026479 -0.45577536 -1.9121413 -3551.9775 0 890500 -3551.9775 -3551.9775 -0.041105194 2.2023723 -2.8404802 0.51479235 -3551.9775 0 890600 -3551.9775 -3551.9775 0.03600876 -0.25023771 0.47968617 -0.12142218 -3551.9775 0 890700 -3551.9775 -3551.9775 -0.19196687 0.20328384 -0.11822052 -0.66096393 -3551.9775 0 890800 -3551.9775 -3551.9775 -0.0051281618 0.0099518404 -0.0050867855 -0.02024954 -3551.9775 0 890900 -3551.9775 -3551.9775 -5.6515667e-05 4.841581e-06 -5.7083529e-05 -0.00011730505 -3551.9775 0 891000 -3551.9775 -3551.9775 1.2834738e-06 -1.1604763e-06 2.1110999e-06 2.8997976e-06 -3551.9775 0 891090 -3551.9775 -3551.9775 -1.3555833e-08 2.539875e-08 -3.3054748e-08 -3.3011499e-08 -3551.9775 0 Loop time of 2.00562 on 1 procs for 1060 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 = -3551.85692277 -3551.97750591 -3551.97750591 Force two-norm initial, final = 27.596 8.35663e-11 Force max component initial, final = 26.5377 3.50816e-11 Final line search alpha, max atom move = 1 3.50816e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.472 | 1.472 | 1.472 | 0.0 | 73.40 Neigh | 0.29799 | 0.29799 | 0.29799 | 0.0 | 14.86 Comm | 0.074924 | 0.074924 | 0.074924 | 0.0 | 3.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.05 Other | | 0.1594 | | | 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: 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 = 203 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891090 -3550.7592 -3550.7592 6177.0809 -1620.621 111.85117 20040.013 -3550.7592 0 891100 -3550.8214 -3550.8214 2893.9869 5731.9878 -1119.0868 4069.0596 -3550.8214 0 891200 -3550.8369 -3550.8369 -346.88292 -872.65075 356.21605 -524.21407 -3550.8369 0 891300 -3550.8375 -3550.8375 -17.744628 -42.558455 -4.3784781 -6.2969513 -3550.8375 0 891400 -3550.8376 -3550.8376 -2.0249694 -1.5939986 -3.7771451 -0.70376456 -3550.8376 0 891500 -3550.8376 -3550.8376 2.6716587 1.160393 2.0341048 4.8204783 -3550.8376 0 891600 -3550.8376 -3550.8376 -1.182705 -0.32397443 -1.2335738 -1.9905669 -3550.8376 0 891700 -3550.8376 -3550.8376 -1.2575748 -0.1919817 -0.66991971 -2.9108229 -3550.8376 0 891800 -3550.8376 -3550.8376 -0.020170319 -0.034651011 -0.029241711 0.0033817644 -3550.8376 0 891900 -3550.8376 -3550.8376 -0.012813952 -0.0064556048 -0.0054667141 -0.026519538 -3550.8376 0 892000 -3550.8376 -3550.8376 -3.8078552e-05 -5.5217263e-05 -0.00016811603 0.00010909763 -3550.8376 0 892100 -3550.8376 -3550.8376 -2.7973713e-07 -2.2102332e-07 -3.6196005e-07 -2.5622802e-07 -3550.8376 0 892200 -3550.8376 -3550.8376 2.0674385e-07 2.7389291e-07 1.3951702e-07 2.0682161e-07 -3550.8376 0 892250 -3550.8376 -3550.8376 -1.261255e-07 -1.2266148e-07 -6.6611414e-08 -1.8910359e-07 -3550.8376 0 Loop time of 2.58832 on 1 procs for 1160 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 = -3550.75917464 -3550.83756805 -3550.83756805 Force two-norm initial, final = 22.1173 2.57937e-10 Force max component initial, final = 21.2697 2.00708e-10 Final line search alpha, max atom move = 1 2.00708e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0456 | 2.0456 | 2.0456 | 0.0 | 79.03 Neigh | 0.25616 | 0.25616 | 0.25616 | 0.0 | 9.90 Comm | 0.075623 | 0.075623 | 0.075623 | 0.0 | 2.92 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.05 Other | | 0.2094 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 892250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892250 -3549.925 -3549.925 4594.3658 -1476.9248 128.76077 15131.262 -3549.925 0 892300 -3549.9686 -3549.9686 -429.7449 332.04002 -183.4323 -1437.8424 -3549.9686 0 892400 -3549.9706 -3549.9706 -80.299955 -138.9735 12.703496 -114.62986 -3549.9706 0 892500 -3549.9707 -3549.9707 3.8976439 -11.335226 28.105693 -5.0775351 -3549.9707 0 892600 -3549.9707 -3549.9707 -2.1467309 -1.2146609 -2.5480449 -2.6774868 -3549.9707 0 892700 -3549.9707 -3549.9707 -0.57017312 -0.043688593 -1.2478664 -0.41896436 -3549.9707 0 892800 -3549.9707 -3549.9707 0.0046888592 -0.042595615 -0.006616726 0.063278918 -3549.9707 0 892900 -3549.9707 -3549.9707 0.0040324373 0.0069895598 0.013865269 -0.008757517 -3549.9707 0 892974 -3549.9707 -3549.9707 0.0018677001 0.0039826301 -0.021533283 0.023153754 -3549.9707 0 Loop time of 1.59194 on 1 procs for 724 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 = -3549.92501018 -3549.97070161 -3549.97070161 Force two-norm initial, final = 16.7267 3.41843e-05 Force max component initial, final = 16.0648 2.45823e-05 Final line search alpha, max atom move = 1 2.45823e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 66.59 Neigh | 0.30519 | 0.30519 | 0.30519 | 0.0 | 19.17 Comm | 0.072077 | 0.072077 | 0.072077 | 0.0 | 4.53 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.05 Other | | 0.1537 | | | 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: 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 = 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 : 892974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892974 -3549.342 -3549.342 3200.7378 -1021.3024 49.21332 10574.302 -3549.342 0 893000 -3549.3623 -3549.3623 289.3582 229.13291 294.68158 344.26012 -3549.3623 0 893100 -3549.3646 -3549.3646 -3.3169639 3.7399549 6.7176049 -20.408451 -3549.3646 0 893200 -3549.3646 -3549.3646 -27.168616 -14.70673 -41.780946 -25.018171 -3549.3646 0 893300 -3549.3646 -3549.3646 -4.2702929 -3.2340677 -2.6015387 -6.9752723 -3549.3646 0 893400 -3549.3646 -3549.3646 -0.68069666 -0.89645057 0.25407489 -1.3997143 -3549.3646 0 893500 -3549.3646 -3549.3646 -0.18414408 -0.22877543 -0.16464993 -0.15900689 -3549.3646 0 893600 -3549.3646 -3549.3646 -0.0017200991 -0.0022726668 -0.0014482564 -0.0014393742 -3549.3646 0 893688 -3549.3646 -3549.3646 -3.6959352e-05 -2.8763982e-05 -5.8214245e-05 -2.3899829e-05 -3549.3646 0 Loop time of 1.5877 on 1 procs for 714 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 = -3549.34201443 -3549.36460138 -3549.36460138 Force two-norm initial, final = 11.6843 7.40416e-08 Force max component initial, final = 11.2294 6.183e-08 Final line search alpha, max atom move = 1 6.183e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 74.24 Neigh | 0.23067 | 0.23067 | 0.23067 | 0.0 | 14.53 Comm | 0.049621 | 0.049621 | 0.049621 | 0.0 | 3.13 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.1278 | | | 8.05 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: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 184 Dangerous builds = 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 : 893688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893688 -3549.0026 -3549.0026 1819.0641 -639.66908 26.306314 6070.5551 -3549.0026 0 893700 -3549.0088 -3549.0088 49.110937 31.859096 167.14668 -51.672961 -3549.0088 0 893800 -3549.0103 -3549.0103 -13.983614 34.941105 -71.318663 -5.5732834 -3549.0103 0 893900 -3549.0103 -3549.0103 -21.541691 -32.853384 -19.141474 -12.630216 -3549.0103 0 894000 -3549.0103 -3549.0103 -1.1380865 1.3777838 -1.5302195 -3.2618238 -3549.0103 0 894100 -3549.0103 -3549.0103 -0.013493256 0.0081275157 -0.019892177 -0.028715107 -3549.0103 0 894200 -3549.0103 -3549.0103 -0.0010425711 -0.001078032 -0.0030719034 0.0010222219 -3549.0103 0 894287 -3549.0103 -3549.0103 7.7227527e-06 -1.0896192e-05 1.5341707e-05 1.8722743e-05 -3549.0103 0 Loop time of 1.14618 on 1 procs for 599 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 = -3549.00259925 -3549.0103311 -3549.0103311 Force two-norm initial, final = 6.71665 2.8534e-08 Force max component initial, final = 6.44772 1.9886e-08 Final line search alpha, max atom move = 1 1.9886e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81051 | 0.81051 | 0.81051 | 0.0 | 70.71 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 17.55 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 3.58 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.05 Other | | 0.09271 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 154 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 : 894287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894287 -3548.9026 -3548.9026 680.36836 89.275197 9.6276801 1942.2022 -3548.9026 0 894300 -3548.9032 -3548.9032 -79.876053 -188.38132 -132.00165 80.754814 -3548.9032 0 894400 -3548.9033 -3548.9033 -11.035105 1.874494 -34.245031 -0.73477893 -3548.9033 0 894500 -3548.9033 -3548.9033 2.0774695 1.9061961 1.1522927 3.1739195 -3548.9033 0 894600 -3548.9033 -3548.9033 0.55378298 -1.33491 1.5152406 1.4810184 -3548.9033 0 894700 -3548.9033 -3548.9033 -0.0097438942 -0.013858876 -0.00055874574 -0.014814061 -3548.9033 0 894800 -3548.9033 -3548.9033 0.00065569279 0.017905038 0.011069289 -0.027007248 -3548.9033 0 894900 -3548.9033 -3548.9033 0.00082934655 0.00069173463 0.00092575771 0.00087054731 -3548.9033 0 895000 -3548.9033 -3548.9033 -8.6487947e-07 2.0593979e-06 2.1637559e-06 -6.8177922e-06 -3548.9033 0 895100 -3548.9033 -3548.9033 8.718251e-08 -1.4943897e-06 -5.2239527e-07 2.2783325e-06 -3548.9033 0 895121 -3548.9033 -3548.9033 -6.6239709e-07 2.3896219e-09 -1.5501398e-06 -4.3944107e-07 -3548.9033 0 Loop time of 2.44765 on 1 procs for 834 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 = -3548.9025719 -3548.90332665 -3548.90332665 Force two-norm initial, final = 2.13373 1.80185e-09 Force max component initial, final = 2.06308 1.64667e-09 Final line search alpha, max atom move = 1 1.64667e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8234 | 1.8234 | 1.8234 | 0.0 | 74.50 Neigh | 0.21953 | 0.21953 | 0.21953 | 0.0 | 8.97 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 4.38 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.04 Other | | 0.2962 | | | 12.10 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: 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 = 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 : 895121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895121 -3549.0396 -3549.0396 -634.04706 258.30351 42.089723 -2202.5344 -3549.0396 0 895200 -3549.0407 -3549.0407 44.017058 159.76826 -68.838421 41.121332 -3549.0407 0 895300 -3549.0407 -3549.0407 -0.74398655 0.72139147 -4.9418395 1.9884884 -3549.0407 0 895400 -3549.0407 -3549.0407 -0.46083118 -0.42688596 -7.2918226 6.3362151 -3549.0407 0 895500 -3549.0407 -3549.0407 1.3765256 2.1777855 -0.7314958 2.6832871 -3549.0407 0 895600 -3549.0407 -3549.0407 0.56488212 1.8532008 -0.89994788 0.74139347 -3549.0407 0 895700 -3549.0407 -3549.0407 0.088712637 0.043661923 0.029206301 0.19326969 -3549.0407 0 895800 -3549.0407 -3549.0407 0.075024213 -0.089382474 0.094375926 0.22007919 -3549.0407 0 895820 -3549.0407 -3549.0407 0.037462011 0.055609754 0.074455076 -0.017678797 -3549.0407 0 Loop time of 1.54288 on 1 procs for 699 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 = -3549.03960575 -3549.04070012 -3549.04070012 Force two-norm initial, final = 2.44549 0.000132673 Force max component initial, final = 2.3397 7.90891e-05 Final line search alpha, max atom move = 1 7.90891e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 71.44 Neigh | 0.22528 | 0.22528 | 0.22528 | 0.0 | 14.60 Comm | 0.057318 | 0.057318 | 0.057318 | 0.0 | 3.72 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.157 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 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 : 895820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895820 -3549.4149 -3549.4149 -1974.269 566.06183 -75.584459 -6413.2843 -3549.4149 0 895900 -3549.4235 -3549.4235 -56.80651 28.041595 -197.88073 -0.58039208 -3549.4235 0 896000 -3549.4237 -3549.4237 -52.442124 -54.667337 -58.169803 -44.48923 -3549.4237 0 896100 -3549.4237 -3549.4237 -3.9347164 11.398099 -12.400259 -10.801989 -3549.4237 0 896200 -3549.4237 -3549.4237 0.56712009 1.6549472 4.2712325 -4.2248194 -3549.4237 0 896300 -3549.4237 -3549.4237 0.10595172 0.22539291 -0.22890257 0.32136481 -3549.4237 0 896400 -3549.4237 -3549.4237 -0.17567304 -0.42286707 -0.90454612 0.80039408 -3549.4237 0 896500 -3549.4237 -3549.4237 0.12273799 0.12519157 0.23851889 0.004503516 -3549.4237 0 896600 -3549.4237 -3549.4237 -0.0065688532 0.012761931 0.0067858367 -0.039254327 -3549.4237 0 896700 -3549.4237 -3549.4237 -0.0027031321 -0.015461449 0.011834041 -0.0044819882 -3549.4237 0 896800 -3549.4237 -3549.4237 -0.00087948729 0.0014705806 -0.00078023307 -0.0033288094 -3549.4237 0 896900 -3549.4237 -3549.4237 3.1825538e-07 -5.8013079e-07 -5.8941748e-07 2.1243144e-06 -3549.4237 0 897000 -3549.4237 -3549.4237 2.2431262e-07 2.651728e-08 3.2867015e-07 3.1775042e-07 -3549.4237 0 897004 -3549.4237 -3549.4237 3.4659483e-08 7.3490408e-08 -2.1284185e-07 2.4332989e-07 -3549.4237 0 Loop time of 2.89382 on 1 procs for 1184 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 = -3549.41488322 -3549.42371934 -3549.42371934 Force two-norm initial, final = 7.07754 3.88843e-10 Force max component initial, final = 6.81242 2.58473e-10 Final line search alpha, max atom move = 1 2.58473e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2357 | 2.2357 | 2.2357 | 0.0 | 77.26 Neigh | 0.24427 | 0.24427 | 0.24427 | 0.0 | 8.44 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 4.23 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.05 Other | | 0.2897 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897004 -3550.0342 -3550.0342 -3246.1675 805.09464 -116.85225 -10426.745 -3550.0342 0 897100 -3550.0577 -3550.0577 100.00587 305.0917 79.815436 -84.889535 -3550.0577 0 897200 -3550.0581 -3550.0581 8.0206741 -6.1393668 25.768574 4.4328149 -3550.0581 0 897300 -3550.0581 -3550.0581 0.95297871 0.96099878 -1.4008914 3.2988287 -3550.0581 0 897400 -3550.0581 -3550.0581 -0.20999409 -1.3548692 0.55774824 0.16713868 -3550.0581 0 897500 -3550.0581 -3550.0581 -0.066196112 -0.72540833 0.1327619 0.39405809 -3550.0581 0 897600 -3550.0581 -3550.0581 -0.10242904 0.041878611 -0.072948752 -0.27621697 -3550.0581 0 897676 -3550.0581 -3550.0581 0.023279675 -0.011441434 0.081443963 -0.00016350591 -3550.0581 0 Loop time of 1.38157 on 1 procs for 672 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 = -3550.0341922 -3550.05806731 -3550.05806731 Force two-norm initial, final = 11.498 9.78283e-05 Force max component initial, final = 11.0744 8.64889e-05 Final line search alpha, max atom move = 1 8.64889e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93989 | 0.93989 | 0.93989 | 0.0 | 68.03 Neigh | 0.26692 | 0.26692 | 0.26692 | 0.0 | 19.32 Comm | 0.061185 | 0.061185 | 0.061185 | 0.0 | 4.43 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.1127 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 897676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897676 -3550.9079 -3550.9079 -4326.9444 1290.9428 -58.55207 -14213.224 -3550.9079 0 897700 -3550.9489 -3550.9489 295.63122 577.53298 -443.44143 752.80209 -3550.9489 0 897800 -3550.9538 -3550.9538 -28.362956 -105.16051 63.616771 -43.545127 -3550.9538 0 897900 -3550.9538 -3550.9538 24.096757 -0.38289431 38.430175 34.242989 -3550.9538 0 898000 -3550.9538 -3550.9538 6.9715472 16.060332 17.496586 -12.642277 -3550.9538 0 898100 -3550.9538 -3550.9538 1.1340323 3.7472443 -0.5045484 0.15940098 -3550.9538 0 898200 -3550.9538 -3550.9538 0.0041410265 0.041530052 -0.0027596421 -0.02634733 -3550.9538 0 898300 -3550.9538 -3550.9538 0.0046436367 0.0061934837 0.0022868376 0.0054505889 -3550.9538 0 898400 -3550.9538 -3550.9538 0.0022184103 -0.00072302206 0.0050003555 0.0023778975 -3550.9538 0 898458 -3550.9538 -3550.9538 3.963975e-06 4.2480256e-06 4.1579768e-06 3.4859225e-06 -3550.9538 0 Loop time of 1.72719 on 1 procs for 782 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 = -3550.9079327 -3550.95378038 -3550.95378038 Force two-norm initial, final = 15.7011 8.62749e-09 Force max component initial, final = 15.0934 4.50986e-09 Final line search alpha, max atom move = 1 4.50986e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 70.33 Neigh | 0.29216 | 0.29216 | 0.29216 | 0.0 | 16.92 Comm | 0.057123 | 0.057123 | 0.057123 | 0.0 | 3.31 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.004796 | 0.004796 | 0.004796 | 0.0 | 0.28 Other | | 0.1581 | | | 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: 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 = 260 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 : 898458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898458 -3552.0486 -3552.0486 -5684.913 1332.7858 -192.19716 -18195.328 -3552.0486 0 898500 -3552.1195 -3552.1195 -1261.9408 -1042.0081 -1404.9684 -1338.846 -3552.1195 0 898600 -3552.1244 -3552.1244 27.82897 38.903894 36.45596 8.1270567 -3552.1244 0 898700 -3552.1247 -3552.1247 -3.0701588 -6.1023076 7.3770141 -10.485183 -3552.1247 0 898800 -3552.1247 -3552.1247 9.1907644 18.133778 18.508716 -9.0702012 -3552.1247 0 898900 -3552.1247 -3552.1247 -0.25704327 -0.21090597 -0.10558527 -0.45463856 -3552.1247 0 899000 -3552.1247 -3552.1247 0.40305457 0.59904355 0.3181566 0.29196357 -3552.1247 0 899100 -3552.1247 -3552.1247 -0.0013578638 -0.0051997884 -0.0017824396 0.0029086365 -3552.1247 0 899200 -3552.1247 -3552.1247 -6.7848668e-06 -2.9452027e-05 -3.057997e-05 3.9677396e-05 -3552.1247 0 899300 -3552.1247 -3552.1247 2.4899425e-07 1.2040925e-06 2.2706442e-07 -6.8417419e-07 -3552.1247 0 899356 -3552.1247 -3552.1247 -2.8596928e-08 -7.7690616e-09 -1.4967183e-08 -6.3054541e-08 -3552.1247 0 Loop time of 1.75114 on 1 procs for 898 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 = -3552.04862818 -3552.12470675 -3552.12470675 Force two-norm initial, final = 20.0691 8.55175e-11 Force max component initial, final = 19.3173 6.69422e-11 Final line search alpha, max atom move = 1 6.69422e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 66.66 Neigh | 0.37383 | 0.37383 | 0.37383 | 0.0 | 21.35 Comm | 0.066801 | 0.066801 | 0.066801 | 0.0 | 3.81 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.06 Other | | 0.1421 | | | 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: 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 = 308 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899356 -3553.4699 -3553.4699 -7019.8923 1375.6441 -301.35897 -22133.962 -3553.4699 0 899400 -3553.5763 -3553.5763 382.30681 1681.9215 -1348.9297 813.92866 -3553.5763 0 899500 -3553.5837 -3553.5837 78.173787 -266.57362 -235.47392 736.5689 -3553.5837 0 899600 -3553.5842 -3553.5842 -20.994056 -94.05665 36.101841 -5.0273578 -3553.5842 0 899700 -3553.5842 -3553.5842 -1.815695 -46.02862 43.766784 -3.1852485 -3553.5842 0 899800 -3553.5842 -3553.5842 -2.8259873 -1.9183679 -1.6634375 -4.8961565 -3553.5842 0 899900 -3553.5842 -3553.5842 1.2853378 3.5594158 0.69704176 -0.40044402 -3553.5842 0 900000 -3553.5842 -3553.5842 -0.007085928 0.024625076 0.0050520013 -0.050934861 -3553.5842 0 900100 -3553.5842 -3553.5842 0.002796771 0.0013130189 0.0043627427 0.0027145515 -3553.5842 0 900195 -3553.5842 -3553.5842 -1.407172e-06 4.4594748e-05 -3.5589856e-05 -1.3226408e-05 -3553.5842 0 Loop time of 1.71138 on 1 procs for 839 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 = -3553.46989895 -3553.58418701 -3553.58418701 Force two-norm initial, final = 24.3944 9.30489e-08 Force max component initial, final = 23.4912 4.73089e-08 Final line search alpha, max atom move = 1 4.73089e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 67.18 Neigh | 0.37837 | 0.37837 | 0.37837 | 0.0 | 22.11 Comm | 0.059972 | 0.059972 | 0.059972 | 0.0 | 3.50 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.1223 | | | 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: 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 = 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 : 900195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900195 -3555.187 -3555.187 -8220.3675 1324.3454 -169.10574 -25816.342 -3555.187 0 900200 -3555.2881 -3555.2881 -10875.444 -6429.4019 -6723.2487 -19473.682 -3555.2881 0 900300 -3555.3461 -3555.3461 209.71946 -556.4357 958.19805 227.39604 -3555.3461 0 900400 -3555.3463 -3555.3463 5.2287411 5.6802775 9.4532432 0.55270273 -3555.3463 0 900500 -3555.3464 -3555.3464 -3.9890823 4.4812095 -2.8573272 -13.591129 -3555.3464 0 900600 -3555.3464 -3555.3464 6.4472146 17.097228 -0.19643963 2.4408556 -3555.3464 0 900700 -3555.3464 -3555.3464 0.1956694 0.33125214 0.16351373 0.092242337 -3555.3464 0 900800 -3555.3464 -3555.3464 -0.025698058 -0.09378941 0.1248126 -0.10811736 -3555.3464 0 900900 -3555.3464 -3555.3464 -0.028724857 -0.027669992 -0.031386122 -0.027118457 -3555.3464 0 901000 -3555.3464 -3555.3464 -0.0010061883 -0.00035349939 -0.0016676114 -0.00099745422 -3555.3464 0 901100 -3555.3464 -3555.3464 -1.1228298e-08 -4.4774502e-08 1.2119205e-07 -1.1010244e-07 -3555.3464 0 901196 -3555.3464 -3555.3464 -1.4980253e-07 -4.5809463e-07 5.8051001e-07 -5.7182296e-07 -3555.3464 0 Loop time of 1.99587 on 1 procs for 1001 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 = -3555.18704835 -3555.34636814 -3555.34636814 Force two-norm initial, final = 28.4451 1.00039e-09 Force max component initial, final = 27.3887 6.15616e-10 Final line search alpha, max atom move = 1 6.15616e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4082 | 1.4082 | 1.4082 | 0.0 | 70.56 Neigh | 0.35808 | 0.35808 | 0.35808 | 0.0 | 17.94 Comm | 0.070696 | 0.070696 | 0.070696 | 0.0 | 3.54 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.05 Other | | 0.1575 | | | 7.89 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: 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 = 278 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 : 901196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901196 -3557.2099 -3557.2099 -9367.9817 1186.6207 -6.763902 -29283.802 -3557.2099 0 901200 -3557.3288 -3557.3288 11355.051 17785.755 23355.419 -7076.0218 -3557.3288 0 901300 -3557.4194 -3557.4194 -117.78105 -357.65797 -8.4054232 12.720256 -3557.4194 0 901400 -3557.4201 -3557.4201 95.852656 141.9724 151.4273 -5.841725 -3557.4201 0 901500 -3557.4201 -3557.4201 -7.3568322 -8.5128809 -7.7381204 -5.8194952 -3557.4201 0 901600 -3557.4201 -3557.4201 -3.7366887 -6.3072872 -12.095216 7.1924377 -3557.4201 0 901700 -3557.4201 -3557.4201 -0.58996973 -0.91657029 -0.40183184 -0.45150705 -3557.4201 0 901800 -3557.4201 -3557.4201 0.27554462 -0.10887126 -0.1775037 1.1130088 -3557.4201 0 901900 -3557.4201 -3557.4201 0.036742757 -0.14101107 -0.62019243 0.87143177 -3557.4201 0 902000 -3557.4201 -3557.4201 -0.0037238552 0.0092945975 -0.0015800723 -0.018886091 -3557.4201 0 902100 -3557.4201 -3557.4201 -0.0055153647 -0.0047511322 -0.0086839146 -0.0031110472 -3557.4201 0 902200 -3557.4201 -3557.4201 -0.0016058182 -0.0035946705 0.0010549816 -0.0022777656 -3557.4201 0 902300 -3557.4201 -3557.4201 -0.00012124087 -6.6585267e-05 -0.00017740686 -0.00011973048 -3557.4201 0 902394 -3557.4201 -3557.4201 4.3973635e-07 9.7439509e-07 3.3714092e-07 7.6730589e-09 -3557.4201 0 Loop time of 2.37422 on 1 procs for 1198 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 = -3557.20989924 -3557.42010184 -3557.42010184 Force two-norm initial, final = 32.2639 1.15246e-09 Force max component initial, final = 31.0532 1.03266e-09 Final line search alpha, max atom move = 1 1.03266e-09 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7077 | 1.7077 | 1.7077 | 0.0 | 71.93 Neigh | 0.35503 | 0.35503 | 0.35503 | 0.0 | 14.95 Comm | 0.084213 | 0.084213 | 0.084213 | 0.0 | 3.55 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.05 Other | | 0.2257 | | | 9.50 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: 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 = 312 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902394 -3559.5397 -3559.5397 -10715.183 498.90875 -9.4342177 -32635.023 -3559.5397 0 902400 -3559.7166 -3559.7166 -4719.9939 -5402.3861 -7798.2261 -959.36955 -3559.7166 0 902500 -3559.8022 -3559.8022 355.00595 788.06103 -559.06381 836.02064 -3559.8022 0 902600 -3559.8049 -3559.8049 -178.58064 -75.822204 -143.25131 -316.66841 -3559.8049 0 902700 -3559.805 -3559.805 -33.722026 -5.1234155 1.602157 -97.644821 -3559.805 0 902800 -3559.805 -3559.805 -16.861238 -29.189267 21.953358 -43.347805 -3559.805 0 902900 -3559.805 -3559.805 -0.037803994 0.13868013 -0.45393078 0.20183867 -3559.805 0 903000 -3559.805 -3559.805 -0.11644339 -0.72551302 0.79965145 -0.42346859 -3559.805 0 903100 -3559.805 -3559.805 -0.20246905 -0.18474342 -0.20827144 -0.21439229 -3559.805 0 903200 -3559.805 -3559.805 0.0046739516 0.0057162511 0.005132682 0.0031729218 -3559.805 0 903300 -3559.805 -3559.805 1.4362914e-07 -4.7650276e-06 -1.0957294e-06 6.2916445e-06 -3559.805 0 903305 -3559.805 -3559.805 2.7734065e-05 5.8801247e-05 6.2849144e-05 -3.8448195e-05 -3559.805 0 Loop time of 2.17444 on 1 procs for 911 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 = -3559.53969115 -3559.80504082 -3559.80504082 Force two-norm initial, final = 35.9324 1.00258e-07 Force max component initial, final = 34.589 6.65782e-08 Final line search alpha, max atom move = 1 6.65782e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5118 | 1.5118 | 1.5118 | 0.0 | 69.53 Neigh | 0.4057 | 0.4057 | 0.4057 | 0.0 | 18.66 Comm | 0.094641 | 0.094641 | 0.094641 | 0.0 | 4.35 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.04 Other | | 0.1611 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 296 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903305 -3562.1508 -3562.1508 -11501.59 -146.94198 428.57863 -34786.406 -3562.1508 0 903400 -3562.4569 -3562.4569 -7.9591099 1443.1158 -638.49972 -828.49345 -3562.4569 0 903500 -3562.4634 -3562.4634 7.0298258 16.645369 0.2498762 4.1942325 -3562.4634 0 903600 -3562.4635 -3562.4635 2.844401 -0.51527368 1.6795198 7.3689569 -3562.4635 0 903700 -3562.4635 -3562.4635 3.0378139 2.4588445 6.75882 -0.10422277 -3562.4635 0 903800 -3562.4635 -3562.4635 0.21896595 -0.59909976 1.5205767 -0.26457903 -3562.4635 0 903875 -3562.4635 -3562.4635 -0.16949327 -1.2679396 0.36477007 0.39468973 -3562.4635 0 Loop time of 1.35496 on 1 procs for 570 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 = -3562.15084837 -3562.46352475 -3562.46352475 Force two-norm initial, final = 38.3441 0.00158758 Force max component initial, final = 36.848 0.00134213 Final line search alpha, max atom move = 1 0.00134213 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85005 | 0.85005 | 0.85005 | 0.0 | 62.74 Neigh | 0.34109 | 0.34109 | 0.34109 | 0.0 | 25.17 Comm | 0.05173 | 0.05173 | 0.05173 | 0.0 | 3.82 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.05 Other | | 0.1113 | | | 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: 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 = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903875 -3564.9687 -3564.9687 -12394.581 -1340.9893 638.80916 -36481.563 -3564.9687 0 903900 -3565.2772 -3565.2772 -5489.9153 1173.056 -8431.7065 -9211.0954 -3565.2772 0 904000 -3565.3127 -3565.3127 -134.90611 108.57809 -257.77393 -255.52248 -3565.3127 0 904100 -3565.3136 -3565.3136 9.0472968 -119.18487 48.654295 97.672462 -3565.3136 0 904200 -3565.3136 -3565.3136 -78.002709 -142.92621 -42.30778 -48.77414 -3565.3136 0 904300 -3565.3137 -3565.3137 8.0589837 4.947709 16.294035 2.9352068 -3565.3137 0 904400 -3565.3137 -3565.3137 0.72038234 0.8439619 0.58763404 0.72955109 -3565.3137 0 904500 -3565.3137 -3565.3137 0.016977555 0.23411756 0.18985752 -0.37304243 -3565.3137 0 904538 -3565.3137 -3565.3137 0.81001326 0.14380103 1.833377 0.45286173 -3565.3137 0 Loop time of 1.57875 on 1 procs for 663 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 = -3564.96869033 -3565.31366376 -3565.31366376 Force two-norm initial, final = 40.2302 0.00212074 Force max component initial, final = 38.6203 0.00193975 Final line search alpha, max atom move = 1 0.00193975 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99729 | 0.99729 | 0.99729 | 0.0 | 63.17 Neigh | 0.40507 | 0.40507 | 0.40507 | 0.0 | 25.66 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 3.84 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.1147 | | | 7.27 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: 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 = 322 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 : 904538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904538 -3567.8518 -3567.8518 -12201.952 -2701.7079 1542.5946 -35446.742 -3567.8518 0 904600 -3568.1809 -3568.1809 89.228259 445.18584 175.44138 -352.94244 -3568.1809 0 904700 -3568.1876 -3568.1876 -155.66096 -171.63361 331.50903 -626.85831 -3568.1876 0 904800 -3568.1878 -3568.1878 97.462049 -75.931577 141.38414 226.93359 -3568.1878 0 904900 -3568.1879 -3568.1879 30.570669 40.514867 52.324405 -1.1272645 -3568.1879 0 905000 -3568.1879 -3568.1879 3.8051058 7.6972045 2.1335782 1.5845346 -3568.1879 0 905094 -3568.1879 -3568.1879 0.30461695 -0.28631338 0.21301008 0.98715415 -3568.1879 0 Loop time of 1.48346 on 1 procs for 556 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 = -3567.85177934 -3568.18786941 -3568.18786941 Force two-norm initial, final = 39.2542 0.0011326 Force max component initial, final = 37.5016 0.00104448 Final line search alpha, max atom move = 1 0.00104448 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92345 | 0.92345 | 0.92345 | 0.0 | 62.25 Neigh | 0.39565 | 0.39565 | 0.39565 | 0.0 | 26.67 Comm | 0.054873 | 0.054873 | 0.054873 | 0.0 | 3.70 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.05 Other | | 0.1087 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 318 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905094 -3570.546 -3570.546 -11400.747 -4528.7517 2609.1937 -32282.682 -3570.546 0 905100 -3570.7323 -3570.7323 -2180.684 -2764.3491 -2489.5816 -1288.1213 -3570.7323 0 905200 -3570.8197 -3570.8197 -168.73672 18.428768 -302.69453 -221.94439 -3570.8197 0 905300 -3570.8227 -3570.8227 4.2709992 -45.114443 45.817081 12.11036 -3570.8227 0 905400 -3570.8228 -3570.8228 -1.5889862 -0.21107227 -8.0022678 3.4463815 -3570.8228 0 905500 -3570.8228 -3570.8228 0.99963031 -0.53331016 3.0297255 0.50247558 -3570.8228 0 905600 -3570.8228 -3570.8228 -4.3595474 -0.44137978 -10.750469 -1.8867932 -3570.8228 0 905673 -3570.8228 -3570.8228 -0.20623256 -0.54899236 -0.69987699 0.63017168 -3570.8228 0 Loop time of 1.26287 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.54598241 -3570.82276717 -3570.82276717 Force two-norm initial, final = 36.0488 0.00136862 Force max component initial, final = 34.1342 0.000739603 Final line search alpha, max atom move = 1 0.000739603 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81074 | 0.81074 | 0.81074 | 0.0 | 64.20 Neigh | 0.29797 | 0.29797 | 0.29797 | 0.0 | 23.59 Comm | 0.05107 | 0.05107 | 0.05107 | 0.0 | 4.04 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.05 Other | | 0.1023 | | | 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: 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 = 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 : 905673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905673 -3572.7135 -3572.7135 -8942.592 -6245.3213 4253.7889 -24836.244 -3572.7135 0 905700 -3572.8667 -3572.8667 1218.585 5127.2126 47.263019 -1518.7205 -3572.8667 0 905800 -3572.8796 -3572.8796 -354.57843 -145.70973 -417.45638 -500.5692 -3572.8796 0 905900 -3572.8802 -3572.8802 -7.6517416 -45.528725 -40.402613 62.976113 -3572.8802 0 906000 -3572.8802 -3572.8802 -8.6085535 -20.781218 0.94614986 -5.9905925 -3572.8802 0 906100 -3572.8802 -3572.8802 -0.86185601 -0.67494577 -1.4419979 -0.46862434 -3572.8802 0 906200 -3572.8802 -3572.8802 -0.18501238 -0.51431712 -1.1907741 1.1500541 -3572.8802 0 906300 -3572.8802 -3572.8802 -0.026183643 0.92825417 -0.5792425 -0.4275626 -3572.8802 0 906400 -3572.8802 -3572.8802 -0.069913001 -0.14340856 0.00033772158 -0.066668169 -3572.8802 0 906500 -3572.8802 -3572.8802 0.0015302884 0.0037823199 0.0028991521 -0.0020906069 -3572.8802 0 906600 -3572.8802 -3572.8802 4.9518346e-05 4.3956265e-05 8.2979816e-05 2.1618958e-05 -3572.8802 0 906668 -3572.8802 -3572.8802 9.8228945e-07 8.0967157e-07 1.3157964e-06 8.2140039e-07 -3572.8802 0 Loop time of 1.98023 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.71348537 -3572.88023191 -3572.88023191 Force two-norm initial, final = 28.5915 2.88395e-09 Force max component initial, final = 26.2472 1.38984e-09 Final line search alpha, max atom move = 1 1.38984e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4106 | 1.4106 | 1.4106 | 0.0 | 71.24 Neigh | 0.31329 | 0.31329 | 0.31329 | 0.0 | 15.82 Comm | 0.076365 | 0.076365 | 0.076365 | 0.0 | 3.86 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.06 Other | | 0.1785 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 264 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 : 906668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906668 -3574.0109 -3574.0109 -5701.3522 -8161.3201 6060.4033 -15003.14 -3574.0109 0 906700 -3574.0627 -3574.0627 2666.3157 4073.8091 2188.5353 1736.6027 -3574.0627 0 906800 -3574.0681 -3574.0681 -88.027431 -32.643932 -242.02708 10.588716 -3574.0681 0 906900 -3574.0682 -3574.0682 -2.8917303 -11.781397 31.745808 -28.639602 -3574.0682 0 907000 -3574.0682 -3574.0682 -6.4577756 -12.974541 17.542672 -23.941458 -3574.0682 0 907100 -3574.0682 -3574.0682 0.12891494 0.047671639 0.12459972 0.21447345 -3574.0682 0 907200 -3574.0682 -3574.0682 -9.7327244e-05 -0.00085353904 0.0015421429 -0.00098058558 -3574.0682 0 907300 -3574.0682 -3574.0682 8.3331791e-06 2.3238511e-05 5.4200514e-06 -3.659025e-06 -3574.0682 0 907395 -3574.0682 -3574.0682 -1.5798267e-06 -3.2053166e-05 2.9541922e-05 -2.2282368e-06 -3574.0682 0 Loop time of 1.3033 on 1 procs for 727 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 = -3574.01086126 -3574.06817715 -3574.06817715 Force two-norm initial, final = 19.7274 4.64451e-08 Force max component initial, final = 15.8494 3.38585e-08 Final line search alpha, max atom move = 1 3.38585e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93559 | 0.93559 | 0.93559 | 0.0 | 71.79 Neigh | 0.20481 | 0.20481 | 0.20481 | 0.0 | 15.71 Comm | 0.050438 | 0.050438 | 0.050438 | 0.0 | 3.87 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.1115 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 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 : 907395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907395 -3574.2845 -3574.2845 -1192.4252 -8418.5504 7637.0705 -2795.7956 -3574.2845 0 907400 -3574.2873 -3574.2873 -784.09376 -2651.5954 -1674.5773 1973.8913 -3574.2873 0 907500 -3574.2882 -3574.2882 31.306539 60.642556 -16.26318 49.540241 -3574.2882 0 907600 -3574.2882 -3574.2882 -1.7531435 -0.51725577 -2.1291322 -2.6130426 -3574.2882 0 907700 -3574.2882 -3574.2882 -1.383287 2.22431 -6.3574758 -0.016695261 -3574.2882 0 907800 -3574.2882 -3574.2882 0.54364069 -0.5829752 2.2552257 -0.041328415 -3574.2882 0 907900 -3574.2882 -3574.2882 -0.021264021 -0.021228933 -0.029979916 -0.012583214 -3574.2882 0 908000 -3574.2882 -3574.2882 0.073329998 0.01241381 0.065847763 0.14172842 -3574.2882 0 908100 -3574.2882 -3574.2882 -0.0003753492 -0.0026290896 0.00097829425 0.00052474776 -3574.2882 0 908200 -3574.2882 -3574.2882 1.0039087e-05 3.0231592e-06 1.2337673e-05 1.4756428e-05 -3574.2882 0 908300 -3574.2882 -3574.2882 1.3224615e-07 6.5584645e-08 2.9290821e-07 3.824558e-08 -3574.2882 0 908334 -3574.2882 -3574.2882 1.9487388e-07 -3.4058219e-07 6.5677613e-07 2.6842769e-07 -3574.2882 0 Loop time of 1.71108 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.2845266 -3574.28824726 -3574.28824726 Force two-norm initial, final = 12.3931 8.8069e-10 Force max component initial, final = 8.89142 6.93476e-10 Final line search alpha, max atom move = 1 6.93476e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 77.18 Neigh | 0.16087 | 0.16087 | 0.16087 | 0.0 | 9.40 Comm | 0.063429 | 0.063429 | 0.063429 | 0.0 | 3.71 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.06 Other | | 0.1649 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 908334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908334 -3573.6778 -3573.6778 2930.6936 -8108.6902 8901.3342 7999.4366 -3573.6778 0 908400 -3573.6946 -3573.6946 174.64198 66.709206 286.04427 171.17245 -3573.6946 0 908500 -3573.695 -3573.695 7.5192008 -3.1860519 30.803423 -5.0597683 -3573.695 0 908600 -3573.695 -3573.695 -14.856211 -3.9908769 -21.871797 -18.705958 -3573.695 0 908700 -3573.695 -3573.695 -0.20850174 3.7787848 -0.78352315 -3.6207669 -3573.695 0 908800 -3573.695 -3573.695 -1.4491473 2.4988706 -6.2498473 -0.59646513 -3573.695 0 908900 -3573.695 -3573.695 -0.084804991 -0.037987796 -0.15036654 -0.066060643 -3573.695 0 909000 -3573.695 -3573.695 0.010775857 0.047506083 -9.1009219e-05 -0.015087502 -3573.695 0 909100 -3573.695 -3573.695 0.00015355876 0.00024030439 0.00025243547 -3.2063593e-05 -3573.695 0 909200 -3573.695 -3573.695 1.4461207e-07 1.216459e-07 3.1798759e-08 2.8039156e-07 -3573.695 0 909207 -3573.695 -3573.695 -3.8350005e-08 4.1170001e-08 -4.3474525e-08 -1.1274549e-07 -3573.695 0 Loop time of 1.74383 on 1 procs for 873 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 = -3573.67776066 -3573.69501402 -3573.69501402 Force two-norm initial, final = 15.4875 3.05574e-10 Force max component initial, final = 9.40089 1.19069e-10 Final line search alpha, max atom move = 1 1.19069e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 70.66 Neigh | 0.28543 | 0.28543 | 0.28543 | 0.0 | 16.37 Comm | 0.067665 | 0.067665 | 0.067665 | 0.0 | 3.88 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.1573 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 246 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909207 -3572.5392 -3572.5392 5480.2901 -7221.2297 8767.3192 14894.781 -3572.5392 0 909300 -3572.5913 -3572.5913 -57.347585 -8.1281947 211.58234 -375.4969 -3572.5913 0 909400 -3572.592 -3572.592 26.424188 40.851144 31.909326 6.5120949 -3572.592 0 909500 -3572.5921 -3572.5921 -2.7769076 4.2771918 -4.5387188 -8.0691958 -3572.5921 0 909600 -3572.5921 -3572.5921 15.571904 37.036686 11.6307 -1.9516734 -3572.5921 0 909700 -3572.5921 -3572.5921 11.857957 4.9362043 7.5448032 23.092863 -3572.5921 0 909800 -3572.5921 -3572.5921 -0.30380534 -0.48617591 -0.61896959 0.19372949 -3572.5921 0 909900 -3572.5921 -3572.5921 -0.19982749 -0.10820308 -0.53953049 0.048251097 -3572.5921 0 910000 -3572.5921 -3572.5921 -0.010491805 -0.009931212 -0.011551457 -0.009992746 -3572.5921 0 910089 -3572.5921 -3572.5921 1.4834279e-07 1.2723419e-06 -1.7647459e-06 9.3743241e-07 -3572.5921 0 Loop time of 1.948 on 1 procs for 882 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 = -3572.53924966 -3572.59207445 -3572.59207445 Force two-norm initial, final = 20.3762 2.98252e-09 Force max component initial, final = 15.7324 1.86405e-09 Final line search alpha, max atom move = 1 1.86405e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 72.89 Neigh | 0.3006 | 0.3006 | 0.3006 | 0.0 | 15.43 Comm | 0.078068 | 0.078068 | 0.078068 | 0.0 | 4.01 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.05 Other | | 0.1482 | | | 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: 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 = 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 : 910089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910089 -3571.2086 -3571.2086 6718.5303 -6089.3489 8071.4365 18173.503 -3571.2086 0 910100 -3571.2676 -3571.2676 3079.9635 776.97657 5099.8835 3363.0303 -3571.2676 0 910200 -3571.2822 -3571.2822 -609.40141 -437.0023 -2013.1771 621.9752 -3571.2822 0 910300 -3571.2827 -3571.2827 106.44659 80.640522 88.12985 150.56941 -3571.2827 0 910400 -3571.2827 -3571.2827 -8.5863807 14.527261 -7.817771 -32.468632 -3571.2827 0 910500 -3571.2827 -3571.2827 -10.016636 4.0894567 -16.401693 -17.737671 -3571.2827 0 910600 -3571.2827 -3571.2827 0.00083884556 -0.0017972609 -0.0050154854 0.0093292829 -3571.2827 0 910700 -3571.2827 -3571.2827 0.0080110637 -0.0022348747 0.015467063 0.010801003 -3571.2827 0 910800 -3571.2827 -3571.2827 0.0057658995 0.005713046 0.0059075404 0.005677112 -3571.2827 0 910900 -3571.2827 -3571.2827 9.9562968e-07 6.8319534e-07 5.0074226e-07 1.8029514e-06 -3571.2827 0 910902 -3571.2827 -3571.2827 1.3065604e-08 -3.9047649e-06 3.3087778e-06 6.351839e-07 -3571.2827 0 Loop time of 2.00785 on 1 procs for 813 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 = -3571.20863503 -3571.28273054 -3571.28273054 Force two-norm initial, final = 22.7328 5.62466e-09 Force max component initial, final = 19.1994 4.12693e-09 Final line search alpha, max atom move = 1 4.12693e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 74.01 Neigh | 0.27722 | 0.27722 | 0.27722 | 0.0 | 13.81 Comm | 0.063715 | 0.063715 | 0.063715 | 0.0 | 3.17 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1797 | | | 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: 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 = 238 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910902 -3569.9215 -3569.9215 6574.0156 -5111.5091 6883.9037 17949.652 -3569.9215 0 911000 -3569.992 -3569.992 51.678355 -82.218715 194.07533 43.178448 -3569.992 0 911100 -3569.9931 -3569.9931 -32.785891 -55.809843 -20.192862 -22.354969 -3569.9931 0 911200 -3569.9931 -3569.9931 -21.08207 1.1708128 -35.690155 -28.726869 -3569.9931 0 911300 -3569.9931 -3569.9931 -25.463058 -32.630799 -33.340938 -10.417438 -3569.9931 0 911400 -3569.9931 -3569.9931 -0.98797199 4.4967698 0.086217317 -7.5469031 -3569.9931 0 911500 -3569.9931 -3569.9931 0.18679274 0.44778758 0.10550165 0.0070889814 -3569.9931 0 911600 -3569.9931 -3569.9931 -0.022689191 -0.024039182 -0.02974696 -0.014281432 -3569.9931 0 911700 -3569.9931 -3569.9931 9.0072402e-05 -0.00029474299 0.00057078099 -5.8207963e-06 -3569.9931 0 911800 -3569.9931 -3569.9931 2.2889541e-08 1.1406237e-08 1.3632681e-07 -7.9064424e-08 -3569.9931 0 911831 -3569.9931 -3569.9931 -4.5029157e-07 -6.6097056e-07 5.4510579e-07 -1.23501e-06 -3569.9931 0 Loop time of 2.12862 on 1 procs for 929 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 = -3569.92152024 -3569.99314106 -3569.99314106 Force two-norm initial, final = 21.7941 1.59899e-09 Force max component initial, final = 18.9676 1.30498e-09 Final line search alpha, max atom move = 1 1.30498e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 69.85 Neigh | 0.38473 | 0.38473 | 0.38473 | 0.0 | 18.07 Comm | 0.067641 | 0.067641 | 0.067641 | 0.0 | 3.18 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.05 Other | | 0.1882 | | | 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 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 : 911831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911831 -3568.8099 -3568.8099 5809.9347 -3885.1349 5638.6624 15676.277 -3568.8099 0 911900 -3568.8635 -3568.8635 -682.20247 -1013.8337 -633.94788 -398.82582 -3568.8635 0 912000 -3568.8648 -3568.8648 13.967354 29.277914 -31.68382 44.307969 -3568.8648 0 912100 -3568.8648 -3568.8648 5.0906457 3.6424044 2.9708007 8.6587321 -3568.8648 0 912200 -3568.8648 -3568.8648 -2.3804618 -3.6508514 -7.7359837 4.2454497 -3568.8648 0 912300 -3568.8648 -3568.8648 0.66720983 1.0921304 2.2076541 -1.298155 -3568.8648 0 912400 -3568.8648 -3568.8648 0.14382572 0.10622968 -0.18197543 0.5072229 -3568.8648 0 912500 -3568.8648 -3568.8648 0.02098056 0.068665098 0.027137259 -0.032860676 -3568.8648 0 912557 -3568.8648 -3568.8648 -0.047219124 -0.038244225 0.025181056 -0.1285942 -3568.8648 0 Loop time of 1.9285 on 1 procs for 726 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 = -3568.80994756 -3568.86483745 -3568.86483745 Force two-norm initial, final = 18.7653 0.000147658 Force max component initial, final = 16.5694 0.000135916 Final line search alpha, max atom move = 1 0.000135916 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3047 | 1.3047 | 1.3047 | 0.0 | 67.65 Neigh | 0.38788 | 0.38788 | 0.38788 | 0.0 | 20.11 Comm | 0.06427 | 0.06427 | 0.06427 | 0.0 | 3.33 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.04 Other | | 0.1707 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 912557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912557 -3567.9464 -3567.9464 4498.3613 -2786.3345 4068.388 12213.031 -3567.9464 0 912600 -3567.9779 -3567.9779 985.00827 603.46516 1605.4022 746.15743 -3567.9779 0 912700 -3567.9801 -3567.9801 -80.28062 -52.122979 -72.673905 -116.04498 -3567.9801 0 912800 -3567.9801 -3567.9801 46.15487 -44.167841 125.72198 56.910476 -3567.9801 0 912900 -3567.9801 -3567.9801 22.258621 21.375637 2.0551555 43.345071 -3567.9801 0 913000 -3567.9801 -3567.9801 -1.5733539 -1.683462 -1.5326183 -1.5039813 -3567.9801 0 913100 -3567.9801 -3567.9801 -1.5119697 -1.0285746 -2.8480434 -0.65929124 -3567.9801 0 913200 -3567.9801 -3567.9801 0.25594814 0.34884947 0.42232973 -0.0033347806 -3567.9801 0 913300 -3567.9801 -3567.9801 0.024847972 0.025129565 0.020057271 0.02935708 -3567.9801 0 913400 -3567.9801 -3567.9801 -9.3514409e-05 -0.00017391818 3.3366968e-05 -0.00013999201 -3567.9801 0 913500 -3567.9801 -3567.9801 5.0026164e-07 -7.038305e-07 3.991139e-07 1.8055015e-06 -3567.9801 0 913595 -3567.9801 -3567.9801 1.1299051e-07 1.5021689e-07 4.2566229e-07 -2.3690766e-07 -3567.9801 0 Loop time of 3.41703 on 1 procs for 1038 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 = -3567.94640454 -3567.98010027 -3567.98010027 Force two-norm initial, final = 14.4634 5.905e-10 Force max component initial, final = 12.9118 4.50084e-10 Final line search alpha, max atom move = 1 4.50084e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4917 | 2.4917 | 2.4917 | 0.0 | 72.92 Neigh | 0.43828 | 0.43828 | 0.43828 | 0.0 | 12.83 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 3.82 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.04 Other | | 0.355 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 913595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913595 -3567.3665 -3567.3665 2938.4755 -2016.2113 2628.2504 8203.3875 -3567.3665 0 913600 -3567.3757 -3567.3757 -6962.7853 -9195.7567 -3282.7514 -8409.8477 -3567.3757 0 913700 -3567.3819 -3567.3819 385.9154 278.87534 268.84876 610.0221 -3567.3819 0 913800 -3567.382 -3567.382 -5.5726101 -1.7022364 -6.3250069 -8.6905869 -3567.382 0 913900 -3567.382 -3567.382 -12.817112 -3.9390472 -34.827386 0.31509822 -3567.382 0 914000 -3567.382 -3567.382 -28.797985 -25.219021 -19.175803 -41.999132 -3567.382 0 914100 -3567.382 -3567.382 0.37358259 0.14405393 0.21518233 0.7615115 -3567.382 0 914200 -3567.382 -3567.382 0.1119328 0.0403459 0.24867012 0.046782371 -3567.382 0 914300 -3567.382 -3567.382 -0.18658658 -0.23622845 -0.14914365 -0.17438763 -3567.382 0 914400 -3567.382 -3567.382 -0.048337888 -0.016065157 -0.11465693 -0.014291575 -3567.382 0 914427 -3567.382 -3567.382 -0.049388162 -0.063034586 -0.1386705 0.0535406 -3567.382 0 Loop time of 2.01524 on 1 procs for 832 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 = -3567.36652541 -3567.38195768 -3567.38195768 Force two-norm initial, final = 9.71521 0.000179902 Force max component initial, final = 8.67429 0.000146646 Final line search alpha, max atom move = 1 0.000146646 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 74.29 Neigh | 0.27564 | 0.27564 | 0.27564 | 0.0 | 13.68 Comm | 0.07346 | 0.07346 | 0.07346 | 0.0 | 3.65 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1679 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 914427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914427 -3567.0891 -3567.0891 1447.3495 -845.90148 1310.0591 3877.891 -3567.0891 0 914500 -3567.0927 -3567.0927 -13.162961 7.8336155 -36.512789 -10.809709 -3567.0927 0 914600 -3567.0928 -3567.0928 -7.1633183 -5.47315 -11.771413 -4.2453916 -3567.0928 0 914700 -3567.0928 -3567.0928 -1.645237 9.6816931 -5.2467033 -9.3707007 -3567.0928 0 914800 -3567.0928 -3567.0928 -1.3537853 -3.8507294 -2.0527342 1.8421077 -3567.0928 0 914900 -3567.0928 -3567.0928 -0.0034254511 -0.018808911 -0.011827253 0.020359811 -3567.0928 0 915000 -3567.0928 -3567.0928 0.01296583 0.023462551 0.019723117 -0.0042881781 -3567.0928 0 915100 -3567.0928 -3567.0928 0.00057847297 0.00092190386 0.00014842329 0.00066509175 -3567.0928 0 915200 -3567.0928 -3567.0928 -5.9299079e-07 -9.0053218e-07 1.9813101e-08 -8.9825328e-07 -3567.0928 0 915300 -3567.0928 -3567.0928 1.4291868e-08 -1.8987651e-07 -3.909761e-08 2.7184973e-07 -3567.0928 0 915312 -3567.0928 -3567.0928 -4.7082412e-08 -3.2252621e-08 -7.6683788e-08 -3.2310828e-08 -3567.0928 0 Loop time of 2.60451 on 1 procs for 885 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 = -3567.0890932 -3567.09279082 -3567.09279082 Force two-norm initial, final = 4.59844 1.19474e-10 Force max component initial, final = 4.101 8.11001e-11 Final line search alpha, max atom move = 1 8.11001e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9769 | 1.9769 | 1.9769 | 0.0 | 75.90 Neigh | 0.29873 | 0.29873 | 0.29873 | 0.0 | 11.47 Comm | 0.099519 | 0.099519 | 0.099519 | 0.0 | 3.82 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.2282 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 915312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915312 -3567.1187 -3567.1187 -53.072887 81.428736 -17.108148 -223.53925 -3567.1187 0 915400 -3567.1187 -3567.1187 -17.638091 -19.33285 -15.994462 -17.586961 -3567.1187 0 915435 -3567.1187 -3567.1187 -1.7501323 -2.6286976 0.71228975 -3.3339891 -3567.1187 0 Loop time of 0.446296 on 1 procs for 123 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 = -3567.11871552 -3567.11873096 -3567.11873096 Force two-norm initial, final = 0.265599 0.00458091 Force max component initial, final = 0.236415 0.00352604 Final line search alpha, max atom move = 1 0.00352604 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24788 | 0.24788 | 0.24788 | 0.0 | 55.54 Neigh | 0.12733 | 0.12733 | 0.12733 | 0.0 | 28.53 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 4.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Other | | 0.04994 | | | 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: 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 = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915435 -3567.4547 -3567.4547 -1733.6924 865.43751 -1453.4306 -4613.0841 -3567.4547 0 915500 -3567.4593 -3567.4593 -16.652074 100.47144 -6.0341378 -144.39352 -3567.4593 0 915600 -3567.4595 -3567.4595 -15.462374 -65.030065 -27.561072 46.204016 -3567.4595 0 915700 -3567.4595 -3567.4595 -2.8347948 6.4581351 -10.712574 -4.2499458 -3567.4595 0 915800 -3567.4595 -3567.4595 -5.1013296 -6.2388124 -14.243094 5.1779173 -3567.4595 0 915900 -3567.4595 -3567.4595 1.6326809 1.064372 4.1045034 -0.27083275 -3567.4595 0 916000 -3567.4595 -3567.4595 -0.59510468 1.5015339 -1.9011317 -1.3857162 -3567.4595 0 916100 -3567.4595 -3567.4595 -0.087146086 -0.34536364 0.16204784 -0.078122456 -3567.4595 0 916200 -3567.4595 -3567.4595 0.016551654 0.018598691 0.00026116963 0.0307951 -3567.4595 0 916300 -3567.4595 -3567.4595 0.020282557 0.017059713 0.014591307 0.02919665 -3567.4595 0 916400 -3567.4595 -3567.4595 0.0008489478 0.0043045042 0.0017259465 -0.0034836073 -3567.4595 0 916500 -3567.4595 -3567.4595 -0.0050430382 -0.0088188158 -0.00081101285 -0.0054992859 -3567.4595 0 916600 -3567.4595 -3567.4595 -4.1503368e-05 -1.164884e-05 -7.211372e-05 -4.0747545e-05 -3567.4595 0 916700 -3567.4595 -3567.4595 4.0394532e-07 7.8787279e-07 2.823484e-07 1.4161476e-07 -3567.4595 0 916746 -3567.4595 -3567.4595 -3.1390828e-07 -8.7220031e-07 -9.9811021e-07 9.2858568e-07 -3567.4595 0 Loop time of 4.05418 on 1 procs for 1311 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 = -3567.45465696 -3567.45949113 -3567.45949113 Force two-norm initial, final = 5.38524 1.723e-09 Force max component initial, final = 4.87879 1.05553e-09 Final line search alpha, max atom move = 1 1.05553e-09 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0317 | 3.0317 | 3.0317 | 0.0 | 74.78 Neigh | 0.44497 | 0.44497 | 0.44497 | 0.0 | 10.98 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 2.79 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.04 Other | | 0.4627 | | | 11.41 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 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 : 916746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916746 -3568.0897 -3568.0897 -2886.4497 2177.1331 -2630.5249 -8205.9572 -3568.0897 0 916800 -3568.1061 -3568.1061 464.17662 169.48864 528.93445 694.10678 -3568.1061 0 916900 -3568.1066 -3568.1066 9.5637737 6.9593968 21.126313 0.60561065 -3568.1066 0 917000 -3568.1066 -3568.1066 2.2097002 0.48330831 8.7383439 -2.5925516 -3568.1066 0 917099 -3568.1066 -3568.1066 0.49344015 0.078490651 0.97905482 0.42277497 -3568.1066 0 Loop time of 1.50174 on 1 procs for 353 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 = -3568.08970532 -3568.10660432 -3568.10660432 Force two-norm initial, final = 9.76411 0.00162354 Force max component initial, final = 8.67795 0.00103526 Final line search alpha, max atom move = 1 0.00103526 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90417 | 0.90417 | 0.90417 | 0.0 | 60.21 Neigh | 0.43572 | 0.43572 | 0.43572 | 0.0 | 29.01 Comm | 0.06285 | 0.06285 | 0.06285 | 0.0 | 4.19 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.02 Other | | 0.09855 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 917099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917099 -3569.0017 -3569.0017 -4374.9076 2757.5615 -3946.874 -11935.41 -3569.0017 0 917100 -3569.0035 -3569.0035 2067.1505 4035.9109 1625.5645 539.97616 -3569.0035 0 917200 -3569.0359 -3569.0359 72.738282 124.7956 80.729955 12.689295 -3569.0359 0 917300 -3569.0366 -3569.0366 -0.78543569 87.96667 -60.257191 -30.065786 -3569.0366 0 917400 -3569.0366 -3569.0366 -3.9963774 -4.8264716 -2.9871665 -4.1754943 -3569.0366 0 917500 -3569.0366 -3569.0366 6.673975 11.365781 15.019243 -6.3630991 -3569.0366 0 917600 -3569.0366 -3569.0366 -0.84180671 -1.2795421 -0.70575099 -0.54012705 -3569.0366 0 917700 -3569.0366 -3569.0366 -2.1391155 -3.5246624 -0.80204762 -2.0906364 -3569.0366 0 917800 -3569.0366 -3569.0366 0.012172606 0.041083147 0.0051880024 -0.009753332 -3569.0366 0 917900 -3569.0366 -3569.0366 0.0080893542 0.012157572 0.006744242 0.005366249 -3569.0366 0 918000 -3569.0366 -3569.0366 -0.0002325708 -0.00064030862 -0.00016661365 0.00010920986 -3569.0366 0 918048 -3569.0366 -3569.0366 -1.0892343e-06 5.6585685e-06 8.7129508e-07 -9.7975664e-06 -3569.0366 0 Loop time of 2.94236 on 1 procs for 949 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 = -3569.00169814 -3569.03656829 -3569.03656829 Force two-norm initial, final = 14.1233 1.31599e-08 Force max component initial, final = 12.6203 1.03601e-08 Final line search alpha, max atom move = 1 1.03601e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 69.04 Neigh | 0.49016 | 0.49016 | 0.49016 | 0.0 | 16.66 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 5.17 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.03 Other | | 0.2674 | | | 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: 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 = 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 : 918048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918048 -3570.1481 -3570.1481 -5333.453 3774.1214 -5146.6006 -14627.88 -3570.1481 0 918100 -3570.1996 -3570.1996 -589.83139 -601.71597 -354.62388 -813.15433 -3570.1996 0 918200 -3570.2019 -3570.2019 -90.757547 -29.045603 -174.34936 -68.877673 -3570.2019 0 918300 -3570.2019 -3570.2019 -2.3098633 -15.283498 -8.1927929 16.546701 -3570.2019 0 918400 -3570.2019 -3570.2019 0.80793625 -2.6088246 1.6465883 3.386045 -3570.2019 0 918500 -3570.2019 -3570.2019 -0.06515414 -0.30599309 0.39730486 -0.28677418 -3570.2019 0 918600 -3570.2019 -3570.2019 -0.018509366 -0.17057734 0.10376714 0.0112821 -3570.2019 0 918700 -3570.2019 -3570.2019 1.8320046e-06 2.0494545e-05 0.00010921875 -0.00012421728 -3570.2019 0 918731 -3570.2019 -3570.2019 -2.5078811e-06 7.8590435e-05 -0.00011657784 3.0463763e-05 -3570.2019 0 Loop time of 1.92137 on 1 procs for 683 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 = -3570.14806088 -3570.20190073 -3570.20190073 Force two-norm initial, final = 17.5098 1.71817e-07 Force max component initial, final = 15.4644 1.23223e-07 Final line search alpha, max atom move = 1 1.23223e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 67.65 Neigh | 0.34786 | 0.34786 | 0.34786 | 0.0 | 18.10 Comm | 0.078216 | 0.078216 | 0.078216 | 0.0 | 4.07 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.1945 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 918731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918731 -3571.4452 -3571.4452 -6056.4674 4658.1194 -6325.3239 -16502.198 -3571.4452 0 918800 -3571.5125 -3571.5125 -156.64352 -652.9673 -42.490169 225.5269 -3571.5125 0 918900 -3571.5135 -3571.5135 -5.1592474 -13.005695 0.6590763 -3.1311235 -3571.5135 0 919000 -3571.5136 -3571.5136 23.728887 33.173675 73.422978 -35.409991 -3571.5136 0 919100 -3571.5136 -3571.5136 3.762909 9.6034485 -0.36444337 2.0497217 -3571.5136 0 919200 -3571.5136 -3571.5136 4.5293392 12.147957 0.71054984 0.72951041 -3571.5136 0 919300 -3571.5136 -3571.5136 0.013067495 -0.18578838 -0.025513683 0.25050455 -3571.5136 0 919400 -3571.5136 -3571.5136 0.044522486 0.22298098 -0.15626824 0.066854718 -3571.5136 0 919500 -3571.5136 -3571.5136 0.0032724949 0.0014337148 0.012556519 -0.0041727495 -3571.5136 0 919600 -3571.5136 -3571.5136 0.0030278181 0.0058326045 0.0015170224 0.0017338274 -3571.5136 0 919630 -3571.5136 -3571.5136 0.0003212921 0.00096253739 -0.0015954546 0.0015967936 -3571.5136 0 Loop time of 3.14818 on 1 procs for 899 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 = -3571.44524617 -3571.51356352 -3571.51356352 Force two-norm initial, final = 20.0152 2.61036e-06 Force max component initial, final = 17.4419 1.68781e-06 Final line search alpha, max atom move = 1 1.68781e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3083 | 2.3083 | 2.3083 | 0.0 | 73.32 Neigh | 0.45747 | 0.45747 | 0.45747 | 0.0 | 14.53 Comm | 0.10193 | 0.10193 | 0.10193 | 0.0 | 3.24 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.03 Other | | 0.2792 | | | 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: 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 = 243 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 : 919630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919630 -3572.7521 -3572.7521 -5944.0648 5787.2197 -7335.962 -16283.452 -3572.7521 0 919700 -3572.8189 -3572.8189 1138.8525 584.5497 1932.2946 899.71327 -3572.8189 0 919800 -3572.8199 -3572.8199 4.1517323 152.39013 -133.69715 -6.2377785 -3572.8199 0 919900 -3572.8199 -3572.8199 -106.65915 -33.923509 -89.562375 -196.49157 -3572.8199 0 920000 -3572.8199 -3572.8199 -22.982472 -25.490889 -17.383679 -26.072848 -3572.8199 0 920100 -3572.8199 -3572.8199 0.79680199 1.6609987 1.6702387 -0.94083141 -3572.8199 0 920200 -3572.8199 -3572.8199 0.40768992 0.63374117 0.23107663 0.35825195 -3572.8199 0 920300 -3572.8199 -3572.8199 0.35245158 0.45382048 0.38381032 0.21972393 -3572.8199 0 920393 -3572.8199 -3572.8199 -0.0083989599 -0.031518775 -0.0021533472 0.0084752425 -3572.8199 0 Loop time of 2.69996 on 1 procs for 763 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 = -3572.75212515 -3572.81991371 -3572.81991371 Force two-norm initial, final = 20.5101 8.42619e-05 Force max component initial, final = 17.2064 3.32911e-05 Final line search alpha, max atom move = 1 3.32911e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8016 | 1.8016 | 1.8016 | 0.0 | 66.73 Neigh | 0.52647 | 0.52647 | 0.52647 | 0.0 | 19.50 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 3.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.2695 | | | 9.98 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 246 Dangerous builds = 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 : 920393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920393 -3573.8355 -3573.8355 -4754.3087 6862.939 -8067.0704 -13058.795 -3573.8355 0 920400 -3573.867 -3573.867 840.23552 632.38519 1242.1721 646.14923 -3573.867 0 920500 -3573.881 -3573.881 185.30394 155.36062 611.25908 -210.70789 -3573.881 0 920600 -3573.8812 -3573.8812 -21.529982 -6.9777163 -53.198785 -4.4134456 -3573.8812 0 920700 -3573.8812 -3573.8812 -7.3162693 13.551875 -10.945858 -24.554826 -3573.8812 0 920800 -3573.8812 -3573.8812 -0.69203722 -4.8230657 4.8722572 -2.1253032 -3573.8812 0 920900 -3573.8812 -3573.8812 -0.048003817 0.2179838 -0.40835694 0.04636169 -3573.8812 0 921000 -3573.8812 -3573.8812 0.013956497 -0.22258619 0.1858222 0.078633489 -3573.8812 0 921100 -3573.8812 -3573.8812 -0.0097640871 0.27923818 -0.18217495 -0.12635549 -3573.8812 0 921200 -3573.8812 -3573.8812 0.00011532564 -0.0040025441 0.0071225032 -0.0027739822 -3573.8812 0 921300 -3573.8812 -3573.8812 -3.1212345e-05 -0.00010255464 1.93684e-05 -1.0450797e-05 -3573.8812 0 921400 -3573.8812 -3573.8812 8.7397263e-06 1.4803372e-05 -2.0604681e-05 3.2020488e-05 -3573.8812 0 921460 -3573.8812 -3573.8812 -3.8150858e-07 -1.3525198e-06 3.0036315e-07 -9.236912e-08 -3573.8812 0 Loop time of 2.77914 on 1 procs for 1067 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 = -3573.83548691 -3573.88120086 -3573.88120086 Force two-norm initial, final = 18.2694 1.48987e-09 Force max component initial, final = 13.7956 1.42824e-09 Final line search alpha, max atom move = 1 1.42824e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.07 | 2.07 | 2.07 | 0.0 | 74.48 Neigh | 0.3081 | 0.3081 | 0.3081 | 0.0 | 11.09 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 4.75 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.04 Other | | 0.2675 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 196 Dangerous builds = 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 : 921460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921460 -3574.3752 -3574.3752 -2253.5915 7896.9234 -8263.6019 -6394.0961 -3574.3752 0 921500 -3574.3869 -3574.3869 294.37982 1050.2771 -662.34388 495.20622 -3574.3869 0 921600 -3574.3876 -3574.3876 38.3468 78.517113 -12.429426 48.952712 -3574.3876 0 921700 -3574.3877 -3574.3877 51.662657 67.921926 51.217363 35.848681 -3574.3877 0 921800 -3574.3877 -3574.3877 7.122034 6.8584745 10.98203 3.5255979 -3574.3877 0 921900 -3574.3877 -3574.3877 0.19643029 2.2901251 -1.6548147 -0.046019591 -3574.3877 0 922000 -3574.3877 -3574.3877 -0.0011254196 0.036188485 -0.074833974 0.035269231 -3574.3877 0 922076 -3574.3877 -3574.3877 0.00076969175 -0.018036869 0.00068341561 0.019662529 -3574.3877 0 Loop time of 1.82128 on 1 procs for 616 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 = -3574.37515286 -3574.3876575 -3574.3876575 Force two-norm initial, final = 13.9929 2.83599e-05 Force max component initial, final = 8.72823 2.07688e-05 Final line search alpha, max atom move = 1 2.07688e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2898 | 1.2898 | 1.2898 | 0.0 | 70.82 Neigh | 0.3463 | 0.3463 | 0.3463 | 0.0 | 19.01 Comm | 0.072617 | 0.072617 | 0.072617 | 0.0 | 3.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Other | | 0.1117 | | | 6.13 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 180 Dangerous builds = 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 : 922076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922076 -3574.0396 -3574.0396 1687.658 8543.3471 -7736.2888 4255.9156 -3574.0396 0 922100 -3574.0455 -3574.0455 50.841319 -9.0267168 -19.384798 180.93547 -3574.0455 0 922200 -3574.0459 -3574.0459 -2.1066595 -5.5521527 5.7303852 -6.4982111 -3574.0459 0 922300 -3574.0459 -3574.0459 -3.9500597 -1.9414335 -1.430435 -8.4783106 -3574.0459 0 922400 -3574.0459 -3574.0459 -5.8552517 -3.6218055 -11.607058 -2.336892 -3574.0459 0 922500 -3574.0459 -3574.0459 -1.705804 -1.4800981 -1.7989584 -1.8383554 -3574.0459 0 922600 -3574.0459 -3574.0459 -0.43092666 -0.049803192 -0.47525756 -0.76771922 -3574.0459 0 922700 -3574.0459 -3574.0459 -0.93077672 -0.96483261 -0.80707224 -1.0204253 -3574.0459 0 922800 -3574.0459 -3574.0459 0.3062522 0.32771191 -1.8052631 2.3963078 -3574.0459 0 922900 -3574.0459 -3574.0459 0.31956709 0.28390245 0.50218534 0.17261349 -3574.0459 0 923000 -3574.0459 -3574.0459 0.00098623495 0.0015130953 0.0016059397 -0.00016033018 -3574.0459 0 923013 -3574.0459 -3574.0459 -0.004798663 -0.0039838183 -0.0050390724 -0.0053730983 -3574.0459 0 Loop time of 2.14717 on 1 procs for 937 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.03958648 -3574.04588824 -3574.04588824 Force two-norm initial, final = 13.0516 1.03136e-05 Force max component initial, final = 9.02292 5.67464e-06 Final line search alpha, max atom move = 1 5.67464e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 66.83 Neigh | 0.47731 | 0.47731 | 0.47731 | 0.0 | 22.23 Comm | 0.081794 | 0.081794 | 0.081794 | 0.0 | 3.81 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.04 Other | | 0.1518 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 168 Dangerous builds = 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 : 923013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923013 -3572.6552 -3572.6552 6467.6158 8343.7921 -6527.5798 17586.635 -3572.6552 0 923100 -3572.7272 -3572.7272 158.51835 476.01381 -151.84423 151.38547 -3572.7272 0 923200 -3572.7285 -3572.7285 -52.095587 -15.232445 -74.364962 -66.689354 -3572.7285 0 923300 -3572.7285 -3572.7285 -9.7907065 -10.032008 -6.8720736 -12.468038 -3572.7285 0 923400 -3572.7285 -3572.7285 4.2790047 4.3156095 9.5796465 -1.0582421 -3572.7285 0 923500 -3572.7285 -3572.7285 0.35977025 0.23998887 0.5569791 0.28234277 -3572.7285 0 923551 -3572.7285 -3572.7285 -0.44782233 -0.14350303 -1.02599 -0.17397391 -3572.7285 0 Loop time of 1.22908 on 1 procs for 538 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 = -3572.65523917 -3572.72850598 -3572.72850598 Force two-norm initial, final = 22.4457 0.00126505 Force max component initial, final = 18.575 0.00108412 Final line search alpha, max atom move = 1 0.00108412 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75747 | 0.75747 | 0.75747 | 0.0 | 61.63 Neigh | 0.29615 | 0.29615 | 0.29615 | 0.0 | 24.09 Comm | 0.053748 | 0.053748 | 0.053748 | 0.0 | 4.37 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.05 Other | | 0.121 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 923551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923551 -3570.3616 -3570.3616 11018.835 7298.1276 -4828.0839 30586.461 -3570.3616 0 923600 -3570.5594 -3570.5594 499.81382 720.75524 562.54885 216.13736 -3570.5594 0 923700 -3570.5665 -3570.5665 129.15941 -30.588172 225.12535 192.94105 -3570.5665 0 923800 -3570.5666 -3570.5666 8.4960122 13.435031 31.470936 -19.41793 -3570.5666 0 923900 -3570.5666 -3570.5666 -4.8864671 9.0271499 -15.327664 -8.3588868 -3570.5666 0 924000 -3570.5666 -3570.5666 -0.067148462 -0.99958434 0.77607095 0.022068012 -3570.5666 0 924100 -3570.5666 -3570.5666 -0.35727868 -0.54221514 0.24977539 -0.7793963 -3570.5666 0 924200 -3570.5666 -3570.5666 -0.14684025 0.32101978 -0.23776637 -0.52377416 -3570.5666 0 924245 -3570.5666 -3570.5666 0.29512054 0.36628991 0.66312904 -0.14405732 -3570.5666 0 Loop time of 2.12118 on 1 procs for 694 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 = -3570.36157018 -3570.56662578 -3570.56662578 Force two-norm initial, final = 35.0672 0.000865936 Force max component initial, final = 32.3131 0.000700925 Final line search alpha, max atom move = 1 0.000700925 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 68.55 Neigh | 0.38566 | 0.38566 | 0.38566 | 0.0 | 18.18 Comm | 0.093391 | 0.093391 | 0.093391 | 0.0 | 4.40 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.1871 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 256 Dangerous builds = 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 : 924245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924245 -3567.5378 -3567.5378 14186.934 5421.7974 -3176.3066 40315.31 -3567.5378 0 924300 -3567.8604 -3567.8604 -1361.7575 -1725.561 -1296.9166 -1062.7949 -3567.8604 0 924400 -3567.8712 -3567.8712 -81.740586 258.39199 -545.38453 41.770783 -3567.8712 0 924500 -3567.8715 -3567.8715 54.496784 18.660492 61.356614 83.473247 -3567.8715 0 924600 -3567.8715 -3567.8715 -1.1044336 -2.426159 -3.286531 2.3993891 -3567.8715 0 924700 -3567.8715 -3567.8715 9.8552821 12.12943 7.821666 9.6147498 -3567.8715 0 924800 -3567.8715 -3567.8715 -1.290376 -4.1645048 -0.64963467 0.94301135 -3567.8715 0 924873 -3567.8715 -3567.8715 -0.033123494 -0.009266632 0.054158357 -0.14426221 -3567.8715 0 Loop time of 1.4401 on 1 procs for 628 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 = -3567.53776308 -3567.87149033 -3567.87149033 Force two-norm initial, final = 45.0342 0.000202951 Force max component initial, final = 42.6082 0.00015245 Final line search alpha, max atom move = 1 0.00015245 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90838 | 0.90838 | 0.90838 | 0.0 | 63.08 Neigh | 0.369 | 0.369 | 0.369 | 0.0 | 25.62 Comm | 0.052298 | 0.052298 | 0.052298 | 0.0 | 3.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.05 Other | | 0.1096 | | | 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: 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 = 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 : 924873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924873 -3564.5766 -3564.5766 15513.2 3324.7099 -1859.4277 45074.317 -3564.5766 0 924900 -3564.942 -3564.942 -1976.8017 -3227.871 -1240.163 -1462.3711 -3564.942 0 925000 -3564.9771 -3564.9771 22.101462 61.986043 41.98179 -37.663447 -3564.9771 0 925100 -3564.9773 -3564.9773 -174.62952 -271.06953 -114.14372 -138.67532 -3564.9773 0 925200 -3564.9774 -3564.9774 -3.665864 -0.59398554 -2.8338368 -7.5697697 -3564.9774 0 925300 -3564.9774 -3564.9774 0.29214354 0.13297695 -1.2156798 1.9591334 -3564.9774 0 925400 -3564.9774 -3564.9774 -0.31837852 2.7001651 -2.5107296 -1.144571 -3564.9774 0 925500 -3564.9774 -3564.9774 -0.468715 -1.7974109 1.0548791 -0.66361316 -3564.9774 0 925600 -3564.9774 -3564.9774 0.011102313 0.019921807 0.08614169 -0.072756558 -3564.9774 0 925700 -3564.9774 -3564.9774 -0.0029363077 -0.0018825234 -0.0083322338 0.0014058341 -3564.9774 0 925778 -3564.9774 -3564.9774 1.9507153e-05 0.00071142155 -0.00032494896 -0.00032795114 -3564.9774 0 Loop time of 2.141 on 1 procs for 905 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 = -3564.57660619 -3564.97739941 -3564.97739941 Force two-norm initial, final = 49.9357 1.16869e-06 Force max component initial, final = 47.663 7.52808e-07 Final line search alpha, max atom move = 1 7.52808e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5237 | 1.5237 | 1.5237 | 0.0 | 71.17 Neigh | 0.34567 | 0.34567 | 0.34567 | 0.0 | 16.15 Comm | 0.09171 | 0.09171 | 0.09171 | 0.0 | 4.28 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.05 Other | | 0.1787 | | | 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: 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 = 286 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925778 -3561.7328 -3561.7328 15399.35 1321.9781 -929.72784 45805.799 -3561.7328 0 925800 -3562.0933 -3562.0933 1621.2347 3328.6077 -80.042506 1615.1388 -3562.0933 0 925900 -3562.1339 -3562.1339 199.58352 215.76676 198.01228 184.97151 -3562.1339 0 926000 -3562.136 -3562.136 110.74097 152.31365 1.3342127 178.57503 -3562.136 0 926100 -3562.1361 -3562.1361 -27.570335 -52.981511 -3.0742579 -26.655234 -3562.1361 0 926200 -3562.1361 -3562.1361 -9.3544773 -0.070069154 -10.682496 -17.310866 -3562.1361 0 926232 -3562.1361 -3562.1361 1.3255268 1.3718054 1.3486 1.256175 -3562.1361 0 Loop time of 1.20689 on 1 procs for 454 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 = -3561.73280538 -3562.13612791 -3562.13612791 Force two-norm initial, final = 50.57 0.00327177 Force max component initial, final = 48.4651 0.00145252 Final line search alpha, max atom move = 1 0.00145252 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66844 | 0.66844 | 0.66844 | 0.0 | 55.39 Neigh | 0.38704 | 0.38704 | 0.38704 | 0.0 | 32.07 Comm | 0.0625 | 0.0625 | 0.0625 | 0.0 | 5.18 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.04 Other | | 0.08829 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 303 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 : 926232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926232 -3559.1425 -3559.1425 14424.295 14.532553 -346.6569 43605.01 -3559.1425 0 926300 -3559.4971 -3559.4971 44.44008 355.51903 330.03204 -552.23083 -3559.4971 0 926400 -3559.5029 -3559.5029 -87.40319 -199.20887 42.717255 -105.71796 -3559.5029 0 926500 -3559.503 -3559.503 -9.4213852 -24.627466 -7.5324669 3.8957777 -3559.503 0 926600 -3559.503 -3559.503 -15.098101 -11.928097 -6.5178867 -26.848319 -3559.503 0 926700 -3559.503 -3559.503 0.16584989 -3.6532701 5.3505534 -1.1997336 -3559.503 0 926800 -3559.503 -3559.503 0.79627808 0.57459226 1.4068526 0.40738933 -3559.503 0 926900 -3559.503 -3559.503 0.12052482 0.018357564 0.27323723 0.069979653 -3559.503 0 927000 -3559.503 -3559.503 -0.011281367 -0.015240509 -0.0061812838 -0.012422309 -3559.503 0 927100 -3559.503 -3559.503 -8.4064967e-07 -2.6643525e-06 -5.4553769e-06 5.5977804e-06 -3559.503 0 927143 -3559.503 -3559.503 -5.2710667e-09 1.7106702e-08 -1.5962258e-08 -1.6957644e-08 -3559.503 0 Loop time of 3.17729 on 1 procs for 911 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.14246424 -3559.50299685 -3559.50299685 Force two-norm initial, final = 48.0828 1.64327e-10 Force max component initial, final = 46.165 4.15555e-11 Final line search alpha, max atom move = 1 4.15555e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1809 | 2.1809 | 2.1809 | 0.0 | 68.64 Neigh | 0.51919 | 0.51919 | 0.51919 | 0.0 | 16.34 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 5.17 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.3119 | | | 9.82 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: 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 = 263 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 : 927143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927143 -3556.8518 -3556.8518 12969.131 -904.10219 -53.415457 39864.912 -3556.8518 0 927200 -3557.1418 -3557.1418 1709.0062 2112.9027 1677.7125 1336.4034 -3557.1418 0 927300 -3557.151 -3557.151 133.5196 50.194719 122.31551 228.04856 -3557.151 0 927400 -3557.1511 -3557.1511 -15.73384 14.172662 -48.428714 -12.945469 -3557.1511 0 927500 -3557.1511 -3557.1511 -3.6410049 -5.0798012 -6.5553007 0.71208723 -3557.1511 0 927600 -3557.1511 -3557.1511 0.6120772 0.49016899 0.64388942 0.70217319 -3557.1511 0 927700 -3557.1511 -3557.1511 -0.058044273 -0.12140788 -0.023492433 -0.0292325 -3557.1511 0 927800 -3557.1511 -3557.1511 -0.10307762 -0.30519608 -0.053234343 0.049197561 -3557.1511 0 927860 -3557.1511 -3557.1511 -0.47643857 -0.48078721 -0.64663108 -0.30189743 -3557.1511 0 Loop time of 2.0202 on 1 procs for 717 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 = -3556.85175006 -3557.15112343 -3557.15112343 Force two-norm initial, final = 43.9336 0.000914753 Force max component initial, final = 42.2306 0.000685351 Final line search alpha, max atom move = 1 0.000685351 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3615 | 1.3615 | 1.3615 | 0.0 | 67.39 Neigh | 0.45242 | 0.45242 | 0.45242 | 0.0 | 22.39 Comm | 0.055285 | 0.055285 | 0.055285 | 0.0 | 2.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.15 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 269 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 : 927860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927860 -3556.8805 -3556.8805 1397.9618 422.12715 -465.12036 4236.8787 -3556.8805 0 927900 -3556.8841 -3556.8841 7.0333547 20.176716 -0.23244376 1.1557921 -3556.8841 0 928000 -3556.8843 -3556.8843 -25.327024 15.769248 -27.655797 -64.094523 -3556.8843 0 928100 -3556.8843 -3556.8843 -6.3067876 -26.239328 7.5989076 -0.27994246 -3556.8843 0 928200 -3556.8843 -3556.8843 0.18760836 4.2785319 -2.8390994 -0.87660738 -3556.8843 0 928300 -3556.8843 -3556.8843 0.6377817 0.69981555 0.43707154 0.77645802 -3556.8843 0 928400 -3556.8843 -3556.8843 0.75081627 0.96716611 1.4184531 -0.13317043 -3556.8843 0 928490 -3556.8843 -3556.8843 0.36723025 0.73919034 0.082091842 0.28040856 -3556.8843 0 Loop time of 1.62017 on 1 procs for 630 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 = -3556.88050743 -3556.88429413 -3556.88429413 Force two-norm initial, final = 4.71133 0.000853939 Force max component initial, final = 4.49085 0.000783549 Final line search alpha, max atom move = 1 0.000783549 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 66.80 Neigh | 0.30204 | 0.30204 | 0.30204 | 0.0 | 18.64 Comm | 0.072156 | 0.072156 | 0.072156 | 0.0 | 4.45 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.04 Other | | 0.1629 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 928490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928490 -3554.6129 -3554.6129 11370.99 -1280.2831 20.866041 35372.388 -3554.6129 0 928500 -3554.8014 -3554.8014 2672.4754 5169.1884 -3709.9885 6558.2263 -3554.8014 0 928600 -3554.8472 -3554.8472 125.57242 -466.83702 -179.56047 1023.1148 -3554.8472 0 928700 -3554.8475 -3554.8475 -41.706895 -56.399426 -44.49549 -24.22577 -3554.8475 0 928800 -3554.8476 -3554.8476 -18.014318 -51.685103 -8.0399888 5.6821377 -3554.8476 0 928900 -3554.8476 -3554.8476 7.0892316 -2.9883629 17.957045 6.2990126 -3554.8476 0 929000 -3554.8476 -3554.8476 1.6021122 5.3771841 -1.3915682 0.82072071 -3554.8476 0 929100 -3554.8476 -3554.8476 0.87022047 2.0847163 -0.86034109 1.3862862 -3554.8476 0 929200 -3554.8476 -3554.8476 0.052282942 0.35438894 -0.23785129 0.040311176 -3554.8476 0 929300 -3554.8476 -3554.8476 -0.0047281797 -0.0034162775 -0.0071287263 -0.0036395352 -3554.8476 0 929400 -3554.8476 -3554.8476 -0.00016750859 -0.00066503543 -0.00016543033 0.00032793999 -3554.8476 0 929500 -3554.8476 -3554.8476 -7.0606472e-06 -1.2103852e-05 -6.2752169e-07 -8.4505676e-06 -3554.8476 0 929600 -3554.8476 -3554.8476 1.7642022e-05 1.5724912e-05 2.5770656e-05 1.1430497e-05 -3554.8476 0 929631 -3554.8476 -3554.8476 -2.184174e-07 -2.233963e-07 -2.6146298e-07 -1.7039293e-07 -3554.8476 0 Loop time of 2.33686 on 1 procs for 1141 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 = -3554.61292188 -3554.84755891 -3554.84755891 Force two-norm initial, final = 38.9662 4.81961e-10 Force max component initial, final = 37.4953 2.77282e-10 Final line search alpha, max atom move = 1 2.77282e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7214 | 1.7214 | 1.7214 | 0.0 | 73.66 Neigh | 0.2988 | 0.2988 | 0.2988 | 0.0 | 12.79 Comm | 0.085363 | 0.085363 | 0.085363 | 0.0 | 3.65 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Other | | 0.2298 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 274 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 : 929631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929631 -3552.9539 -3552.9539 9507.4815 -1669.239 56.021123 30135.662 -3552.9539 0 929700 -3553.1221 -3553.1221 -197.85902 -231.25263 -31.077775 -331.24664 -3553.1221 0 929800 -3553.1262 -3553.1262 18.004473 -40.305498 53.113952 41.204966 -3553.1262 0 929900 -3553.1262 -3553.1262 -155.45946 -325.18282 -75.863676 -65.33188 -3553.1262 0 930000 -3553.1262 -3553.1262 1.1787969 0.24120859 2.2796635 1.0155187 -3553.1262 0 930100 -3553.1262 -3553.1262 0.25095749 0.38330894 -0.72265549 1.092219 -3553.1262 0 930200 -3553.1262 -3553.1262 0.2544355 0.30523403 0.93020478 -0.47213231 -3553.1262 0 930300 -3553.1262 -3553.1262 0.084882245 0.32148337 -0.02817957 -0.03865706 -3553.1262 0 930400 -3553.1262 -3553.1262 0.00077031367 0.0057475657 0.0068011388 -0.010237764 -3553.1262 0 930500 -3553.1262 -3553.1262 0.0017097298 0.0073732229 -0.0017412075 -0.00050282595 -3553.1262 0 930579 -3553.1262 -3553.1262 -1.4553853e-05 -7.948856e-05 5.4145554e-05 -1.8318555e-05 -3553.1262 0 Loop time of 1.92165 on 1 procs for 948 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 = -3552.95388817 -3553.12622446 -3553.12622446 Force two-norm initial, final = 33.2178 1.93808e-07 Force max component initial, final = 31.9607 8.43447e-08 Final line search alpha, max atom move = 1 8.43447e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 71.87 Neigh | 0.32015 | 0.32015 | 0.32015 | 0.0 | 16.66 Comm | 0.067091 | 0.067091 | 0.067091 | 0.0 | 3.49 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1521 | | | 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: 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 = 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 : 930579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930579 -3551.5871 -3551.5871 7785.3249 -1767.4558 131.09053 24992.34 -3551.5871 0 930600 -3551.6929 -3551.6929 -3805.8009 -3632.2165 -7580.0727 -205.1136 -3551.6929 0 930700 -3551.7067 -3551.7067 -171.50398 31.547682 -398.91845 -147.14117 -3551.7067 0 930800 -3551.707 -3551.707 14.213257 7.9963255 18.0193 16.624147 -3551.707 0 930900 -3551.707 -3551.707 3.9895164 -5.0971789 -68.63804 85.703768 -3551.707 0 931000 -3551.707 -3551.707 0.54413509 -0.69142464 2.3023801 0.021449827 -3551.707 0 931100 -3551.707 -3551.707 -0.082566103 -0.17954521 -0.43616237 0.36800927 -3551.707 0 931200 -3551.707 -3551.707 -0.057518291 -0.27249842 0.35006888 -0.25012534 -3551.707 0 931300 -3551.707 -3551.707 0.012209492 0.040058618 0.29349805 -0.29692819 -3551.707 0 931400 -3551.707 -3551.707 -0.06832321 0.040601235 -0.014387598 -0.23118327 -3551.707 0 931500 -3551.707 -3551.707 -0.00082536695 -0.0049581742 -0.0025126539 0.0049947273 -3551.707 0 931600 -3551.707 -3551.707 -7.7844384e-05 7.0186726e-05 -1.3205288e-05 -0.00029051459 -3551.707 0 931700 -3551.707 -3551.707 4.1765493e-07 -9.7914296e-07 2.7948642e-06 -5.6275641e-07 -3551.707 0 931755 -3551.707 -3551.707 -1.5284698e-08 -6.5397739e-07 -3.8996459e-08 6.4711976e-07 -3551.707 0 Loop time of 2.58201 on 1 procs for 1176 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 = -3551.58706213 -3551.70699638 -3551.70699638 Force two-norm initial, final = 27.5662 9.90184e-10 Force max component initial, final = 26.5178 6.94186e-10 Final line search alpha, max atom move = 1 6.94186e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9014 | 1.9014 | 1.9014 | 0.0 | 73.64 Neigh | 0.34599 | 0.34599 | 0.34599 | 0.0 | 13.40 Comm | 0.092154 | 0.092154 | 0.092154 | 0.0 | 3.57 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.05 Other | | 0.2409 | | | 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: 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 = 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 : 931755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931755 -3550.4971 -3550.4971 6199.6534 -1575.8775 168.77935 20006.058 -3550.4971 0 931800 -3550.5704 -3550.5704 502.51798 -1798.9108 1183.6185 2122.8463 -3550.5704 0 931900 -3550.5748 -3550.5748 -72.847911 -93.190603 1.4926084 -126.84574 -3550.5748 0 932000 -3550.5749 -3550.5749 -72.607279 -14.349686 -161.5354 -41.936752 -3550.5749 0 932100 -3550.5749 -3550.5749 -1.5466385 -1.9633703 -2.1778953 -0.49864995 -3550.5749 0 932200 -3550.5749 -3550.5749 -2.879669 9.2757362 0.54685479 -18.461598 -3550.5749 0 932300 -3550.5749 -3550.5749 1.3314521 1.9793906 0.63367031 1.3812955 -3550.5749 0 932400 -3550.5749 -3550.5749 -3.6475853 -4.3816729 -3.686985 -2.8740981 -3550.5749 0 932500 -3550.5749 -3550.5749 -0.040567662 -0.042076104 -0.037302046 -0.042324836 -3550.5749 0 932600 -3550.5749 -3550.5749 -0.0026780228 0.0072890707 -0.0013083432 -0.014014796 -3550.5749 0 932700 -3550.5749 -3550.5749 -3.7114116e-05 0.0001288907 -0.00030948678 6.9253737e-05 -3550.5749 0 932728 -3550.5749 -3550.5749 -7.553504e-06 -2.641874e-05 2.0035462e-05 -1.6277235e-05 -3550.5749 0 Loop time of 2.5598 on 1 procs for 973 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 = -3550.49709334 -3550.57494372 -3550.57494372 Force two-norm initial, final = 22.0736 6.98511e-08 Force max component initial, final = 21.2352 2.80515e-08 Final line search alpha, max atom move = 1 2.80515e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 69.59 Neigh | 0.39186 | 0.39186 | 0.39186 | 0.0 | 15.31 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 4.30 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.04 Other | | 0.2752 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 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 : 932728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932728 -3549.6694 -3549.6694 4646.8774 -1258.9084 17.508544 15182.032 -3549.6694 0 932800 -3549.7137 -3549.7137 -386.17898 -799.93198 623.8422 -982.44716 -3549.7137 0 932900 -3549.7149 -3549.7149 2.8743505 11.480789 2.0208038 -4.8785413 -3549.7149 0 933000 -3549.715 -3549.715 8.6241475 19.213671 11.213714 -4.5549417 -3549.715 0 933100 -3549.715 -3549.715 12.223348 15.950148 -12.154385 32.874281 -3549.715 0 933200 -3549.715 -3549.715 -0.22111419 0.34173317 -0.92015556 -0.084920184 -3549.715 0 933300 -3549.715 -3549.715 -0.12082483 0.83322188 -0.91084918 -0.28484718 -3549.715 0 933400 -3549.715 -3549.715 0.17368787 0.52768293 -0.048485927 0.041866611 -3549.715 0 933500 -3549.715 -3549.715 -0.00043224333 -0.0011902975 0.0036251999 -0.0037316324 -3549.715 0 933600 -3549.715 -3549.715 8.0803492e-05 4.0611038e-05 0.00018650324 1.5296195e-05 -3549.715 0 933650 -3549.715 -3549.715 -1.7547777e-07 3.1162511e-05 -1.7773446e-05 -1.3915499e-05 -3549.715 0 Loop time of 1.8962 on 1 procs for 922 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 = -3549.66938805 -3549.71495677 -3549.71495677 Force two-norm initial, final = 16.7528 5.72106e-08 Force max component initial, final = 16.1199 3.30961e-08 Final line search alpha, max atom move = 1 3.30961e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 72.01 Neigh | 0.25291 | 0.25291 | 0.25291 | 0.0 | 13.34 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 5.95 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.06 Other | | 0.1636 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 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 : 933650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933650 -3549.0923 -3549.0923 3146.9173 -1036.8795 50.34463 10427.287 -3549.0923 0 933700 -3549.1134 -3549.1134 326.99588 600.24408 657.75666 -277.01309 -3549.1134 0 933800 -3549.1144 -3549.1144 -77.504348 28.45751 -184.17235 -76.798203 -3549.1144 0 933900 -3549.1144 -3549.1144 -8.3485501 -4.3009858 -4.2861077 -16.458557 -3549.1144 0 934000 -3549.1144 -3549.1144 2.6338681 3.4269269 4.3246382 0.15003925 -3549.1144 0 934100 -3549.1144 -3549.1144 0.089497115 -0.35450476 0.3595394 0.26345671 -3549.1144 0 934200 -3549.1144 -3549.1144 -0.0045037993 -0.0031203231 -0.0085646356 -0.0018264393 -3549.1144 0 934216 -3549.1144 -3549.1144 -0.016886063 0.0090554724 -0.038150525 -0.021563136 -3549.1144 0 Loop time of 1.37231 on 1 procs for 566 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 = -3549.09230046 -3549.11444483 -3549.11444483 Force two-norm initial, final = 11.5293 4.88812e-05 Force max component initial, final = 11.0741 4.05231e-05 Final line search alpha, max atom move = 1 4.05231e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88436 | 0.88436 | 0.88436 | 0.0 | 64.44 Neigh | 0.29806 | 0.29806 | 0.29806 | 0.0 | 21.72 Comm | 0.07056 | 0.07056 | 0.07056 | 0.0 | 5.14 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.1185 | | | 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: 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 = 186 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934216 -3548.7577 -3548.7577 1769.2485 -609.80635 -50.786082 5968.3379 -3548.7577 0 934300 -3548.7651 -3548.7651 -71.42165 -131.24552 -57.070706 -25.948725 -3548.7651 0 934400 -3548.7652 -3548.7652 -8.5168217 3.9115179 -12.333229 -17.128754 -3548.7652 0 934500 -3548.7652 -3548.7652 1.445837 2.6484217 1.4492035 0.23988566 -3548.7652 0 934600 -3548.7652 -3548.7652 -0.73441701 -0.82657538 -0.34514363 -1.031532 -3548.7652 0 934700 -3548.7652 -3548.7652 -0.49825717 -0.89510971 -1.2412986 0.64163683 -3548.7652 0 934800 -3548.7652 -3548.7652 0.031865401 -0.14206685 -0.16002873 0.39769178 -3548.7652 0 934900 -3548.7652 -3548.7652 -0.22385715 -0.3633733 -0.050019901 -0.25817824 -3548.7652 0 935000 -3548.7652 -3548.7652 0.02618144 0.032836344 0.0086410319 0.037066944 -3548.7652 0 935100 -3548.7652 -3548.7652 0.0014191658 0.0034014726 -0.0098462235 0.010702248 -3548.7652 0 935200 -3548.7652 -3548.7652 3.3392239e-05 -3.5136999e-05 4.092428e-05 9.4389436e-05 -3548.7652 0 935300 -3548.7652 -3548.7652 6.1669792e-06 2.7241423e-05 -2.7787133e-05 1.9046647e-05 -3548.7652 0 935400 -3548.7652 -3548.7652 2.6527985e-08 -1.0012263e-07 1.3743091e-08 1.659635e-07 -3548.7652 0 935441 -3548.7652 -3548.7652 -1.1512886e-07 -4.0488288e-08 -8.7969082e-08 -2.169292e-07 -3548.7652 0 Loop time of 2.75909 on 1 procs for 1225 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 = -3548.75774718 -3548.76521972 -3548.76521972 Force two-norm initial, final = 6.6046 3.32749e-10 Force max component initial, final = 6.33961 2.30424e-10 Final line search alpha, max atom move = 1 2.30424e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.122 | 2.122 | 2.122 | 0.0 | 76.91 Neigh | 0.22665 | 0.22665 | 0.22665 | 0.0 | 8.21 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 4.91 Output | 0.01263 | 0.01263 | 0.01263 | 0.0 | 0.46 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.05 Other | | 0.261 | | | 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: 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 = 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 : 935441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935441 -3548.661 -3548.661 663.52477 73.257769 24.752565 1892.564 -3548.661 0 935500 -3548.6617 -3548.6617 0.97206822 -4.8653991 -11.659778 19.441381 -3548.6617 0 935600 -3548.6617 -3548.6617 2.3555481 -0.026522267 0.99421389 6.0989526 -3548.6617 0 935700 -3548.6617 -3548.6617 -0.036318063 -4.3517355 0.15333225 4.089449 -3548.6617 0 935800 -3548.6617 -3548.6617 0.053371623 -0.47975042 0.16015773 0.47970756 -3548.6617 0 935900 -3548.6617 -3548.6617 -0.032189046 -0.026566488 -0.038919665 -0.031080986 -3548.6617 0 936000 -3548.6617 -3548.6617 -0.00010024629 -0.00070665565 -4.6968175e-05 0.00045288495 -3548.6617 0 936100 -3548.6617 -3548.6617 6.4815486e-06 7.6112068e-06 5.449488e-07 1.128849e-05 -3548.6617 0 936107 -3548.6617 -3548.6617 -2.8998954e-07 -1.0027683e-06 -2.7424443e-06 2.8752439e-06 -3548.6617 0 Loop time of 1.60929 on 1 procs for 666 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 = -3548.6610062 -3548.66172115 -3548.66172115 Force two-norm initial, final = 2.07851 4.70397e-09 Force max component initial, final = 2.01049 3.05442e-09 Final line search alpha, max atom move = 1 3.05442e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 74.94 Neigh | 0.15879 | 0.15879 | 0.15879 | 0.0 | 9.87 Comm | 0.059676 | 0.059676 | 0.059676 | 0.0 | 3.71 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.05 Other | | 0.1838 | | | 11.42 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: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936107 -3548.7987 -3548.7987 -697.81856 230.73352 -0.42686208 -2323.7623 -3548.7987 0 936200 -3548.7998 -3548.7998 37.693363 11.188993 52.233128 49.657969 -3548.7998 0 936300 -3548.7998 -3548.7998 0.061278729 0.46023978 0.47662531 -0.75302891 -3548.7998 0 936400 -3548.7998 -3548.7998 0.31341374 -1.504121 5.3664695 -2.9221073 -3548.7998 0 936500 -3548.7998 -3548.7998 0.02226304 0.016985152 0.018937641 0.030866327 -3548.7998 0 936600 -3548.7998 -3548.7998 0.0004299725 -0.0013852935 0.0017873399 0.00088787106 -3548.7998 0 936700 -3548.7998 -3548.7998 9.2903386e-07 5.694074e-06 -2.6792881e-06 -2.2768429e-07 -3548.7998 0 936763 -3548.7998 -3548.7998 -1.184536e-06 -1.8850517e-06 9.9605995e-08 -1.7681623e-06 -3548.7998 0 Loop time of 1.5856 on 1 procs for 656 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 = -3548.79866185 -3548.79983722 -3548.79983722 Force two-norm initial, final = 2.56965 2.76128e-09 Force max component initial, final = 2.46864 2.00249e-09 Final line search alpha, max atom move = 1 2.00249e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 72.50 Neigh | 0.21357 | 0.21357 | 0.21357 | 0.0 | 13.47 Comm | 0.062828 | 0.062828 | 0.062828 | 0.0 | 3.96 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1586 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 133 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 : 936763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936763 -3549.1737 -3549.1737 -1898.6508 621.37045 6.8629241 -6324.1859 -3549.1737 0 936800 -3549.1819 -3549.1819 14.034687 -383.23815 34.15669 391.18552 -3549.1819 0 936900 -3549.1825 -3549.1825 94.049931 158.5856 32.281329 91.282862 -3549.1825 0 937000 -3549.1825 -3549.1825 -1.1868495 7.0427718 -2.0075292 -8.5957912 -3549.1825 0 937100 -3549.1825 -3549.1825 0.89716291 2.7529886 2.1619859 -2.2234857 -3549.1825 0 937149 -3549.1825 -3549.1825 -0.3062524 -0.45743105 -0.093935534 -0.36739061 -3549.1825 0 Loop time of 1.06613 on 1 procs for 386 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 = -3549.17370479 -3549.18250135 -3549.18250135 Force two-norm initial, final = 6.99256 0.000843971 Force max component initial, final = 6.71821 0.000485875 Final line search alpha, max atom move = 1 0.000485875 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69142 | 0.69142 | 0.69142 | 0.0 | 64.85 Neigh | 0.23293 | 0.23293 | 0.23293 | 0.0 | 21.85 Comm | 0.036789 | 0.036789 | 0.036789 | 0.0 | 3.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0079756 | 0.0079756 | 0.0079756 | 0.0 | 0.75 Other | | 0.0969 | | | 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: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 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 : 937149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937149 -3549.7928 -3549.7928 -3305.572 747.42445 -205.02118 -10459.119 -3549.7928 0 937200 -3549.8159 -3549.8159 -827.66974 -1308.2128 -1354.6693 179.87292 -3549.8159 0 937300 -3549.8169 -3549.8169 244.77933 212.7936 71.302968 450.24144 -3549.8169 0 937400 -3549.8169 -3549.8169 -5.3842377 8.4307115 -35.347291 10.763867 -3549.8169 0 937500 -3549.8169 -3549.8169 -0.95347631 -1.7072451 0.5813504 -1.7345342 -3549.8169 0 937600 -3549.8169 -3549.8169 -0.39572546 -4.2342858 -0.79234176 3.8394512 -3549.8169 0 937700 -3549.8169 -3549.8169 0.076425596 -0.11173583 0.026445463 0.31456715 -3549.8169 0 937800 -3549.8169 -3549.8169 0.0020611202 0.0044121099 0.00091070747 0.00086054321 -3549.8169 0 937900 -3549.8169 -3549.8169 -2.2565194e-06 3.3138335e-05 2.2595426e-05 -6.2503319e-05 -3549.8169 0 937955 -3549.8169 -3549.8169 2.1230492e-06 2.2039757e-06 8.3507699e-08 4.0816644e-06 -3549.8169 0 Loop time of 2.37388 on 1 procs for 806 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 = -3549.79284891 -3549.8169025 -3549.8169025 Force two-norm initial, final = 11.5309 4.97045e-09 Force max component initial, final = 11.1096 4.33546e-09 Final line search alpha, max atom move = 1 4.33546e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7827 | 1.7827 | 1.7827 | 0.0 | 75.09 Neigh | 0.29445 | 0.29445 | 0.29445 | 0.0 | 12.40 Comm | 0.081822 | 0.081822 | 0.081822 | 0.0 | 3.45 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.04 Other | | 0.2138 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 212 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937955 -3550.6655 -3550.6655 -4356.343 1204.9551 -35.35242 -14238.632 -3550.6655 0 938000 -3550.7087 -3550.7087 -255.23041 -246.92021 -425.82147 -92.949541 -3550.7087 0 938100 -3550.7115 -3550.7115 -0.010334693 0.87075999 18.971362 -19.873126 -3550.7115 0 938200 -3550.7116 -3550.7116 0.29826635 -2.1368172 -0.66776128 3.6993775 -3550.7116 0 938300 -3550.7116 -3550.7116 -2.9911311 -4.8951305 6.0318576 -10.110121 -3550.7116 0 938361 -3550.7116 -3550.7116 0.68625897 -0.92837517 1.284728 1.7024241 -3550.7116 0 Loop time of 0.953673 on 1 procs for 406 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 = -3550.66554699 -3550.71157653 -3550.71157653 Force two-norm initial, final = 15.7214 0.00310764 Force max component initial, final = 15.1213 0.00180795 Final line search alpha, max atom move = 1 0.00180795 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59671 | 0.59671 | 0.59671 | 0.0 | 62.57 Neigh | 0.22614 | 0.22614 | 0.22614 | 0.0 | 23.71 Comm | 0.034209 | 0.034209 | 0.034209 | 0.0 | 3.59 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.0961 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 194 Dangerous builds = 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 : 938361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938361 -3551.8042 -3551.8042 -5657.813 1321.7653 -114.77491 -18180.429 -3551.8042 0 938400 -3551.8761 -3551.8761 -383.50999 -523.13454 -1708.9104 1081.515 -3551.8761 0 938500 -3551.8806 -3551.8806 276.95951 415.5838 -33.578497 448.87324 -3551.8806 0 938600 -3551.8807 -3551.8807 -30.81683 -42.687854 1.678585 -51.441222 -3551.8807 0 938700 -3551.8807 -3551.8807 13.91273 3.257132 28.682716 9.7983436 -3551.8807 0 938800 -3551.8807 -3551.8807 25.145174 41.537494 12.645135 21.252894 -3551.8807 0 938900 -3551.8807 -3551.8807 0.4021869 -0.25648251 1.1275721 0.33547108 -3551.8807 0 939000 -3551.8807 -3551.8807 0.11544506 0.1444179 0.15309929 0.048817993 -3551.8807 0 939100 -3551.8807 -3551.8807 -0.0015290619 -0.010756957 0.0043681419 0.0018016297 -3551.8807 0 939200 -3551.8807 -3551.8807 0.00032167195 -0.00076232526 -0.00010069589 0.001828037 -3551.8807 0 939300 -3551.8807 -3551.8807 1.688135e-07 4.7247478e-07 -2.7612312e-07 3.1008882e-07 -3551.8807 0 939331 -3551.8807 -3551.8807 -1.7660311e-08 2.8340119e-09 -4.1786856e-09 -5.1636259e-08 -3551.8807 0 Loop time of 2.07425 on 1 procs for 970 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 = -3551.80424378 -3551.88072285 -3551.88072285 Force two-norm initial, final = 20.0538 2.40749e-10 Force max component initial, final = 19.3027 5.53199e-11 Final line search alpha, max atom move = 1 5.53199e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 72.43 Neigh | 0.3516 | 0.3516 | 0.3516 | 0.0 | 16.95 Comm | 0.069697 | 0.069697 | 0.069697 | 0.0 | 3.36 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.05 Other | | 0.1493 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 288 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 : 939331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939331 -3553.2242 -3553.2242 -6943.4318 1363.578 -93.787973 -22100.085 -3553.2242 0 939400 -3553.3363 -3553.3363 -797.46082 -912.07962 -36.794967 -1443.5079 -3553.3363 0 939500 -3553.3385 -3553.3385 12.039938 -17.984844 71.274264 -17.169606 -3553.3385 0 939600 -3553.3386 -3553.3386 -4.5814023 -0.91471578 -0.93181544 -11.897676 -3553.3386 0 939700 -3553.3386 -3553.3386 -51.754744 -38.566917 -52.681444 -64.015871 -3553.3386 0 939800 -3553.3386 -3553.3386 -2.4741212 -2.320753 -9.9303751 4.8287646 -3553.3386 0 939889 -3553.3386 -3553.3386 0.077816825 -0.28356062 0.35776767 0.15924343 -3553.3386 0 Loop time of 1.58179 on 1 procs for 558 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 = -3553.22423776 -3553.33863945 -3553.33863945 Force two-norm initial, final = 24.3586 0.000535764 Force max component initial, final = 23.4567 0.000379597 Final line search alpha, max atom move = 1 0.000379597 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95566 | 0.95566 | 0.95566 | 0.0 | 60.42 Neigh | 0.40159 | 0.40159 | 0.40159 | 0.0 | 25.39 Comm | 0.081284 | 0.081284 | 0.081284 | 0.0 | 5.14 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1424 | | | 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: 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 = 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 : 939889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939889 -3554.9404 -3554.9404 -8150.3477 1394.4323 -4.6567265 -25840.819 -3554.9404 0 939900 -3555.0662 -3555.0662 -2058.8313 -8140.1192 -2483.1841 4446.8096 -3555.0662 0 940000 -3555.0986 -3555.0986 -446.01802 101.36684 -1523.365 83.944075 -3555.0986 0 940100 -3555.1003 -3555.1003 29.527077 79.703529 5.1904511 3.68725 -3555.1003 0 940200 -3555.1004 -3555.1004 -101.13231 -36.108065 -172.87814 -94.410717 -3555.1004 0 940300 -3555.1004 -3555.1004 0.41402059 -4.3213072 -1.2317842 6.7951532 -3555.1004 0 940400 -3555.1004 -3555.1004 4.0081897 1.2508166 5.2065078 5.5672447 -3555.1004 0 940500 -3555.1004 -3555.1004 0.099524932 -0.066253759 2.7598933 -2.3950647 -3555.1004 0 940600 -3555.1004 -3555.1004 -0.46295771 -0.23738922 -0.8170809 -0.33440301 -3555.1004 0 940700 -3555.1004 -3555.1004 -0.06759525 -0.12478347 -0.027903837 -0.050098441 -3555.1004 0 940800 -3555.1004 -3555.1004 -0.0015761669 -0.00067868018 -0.0015198163 -0.0025300042 -3555.1004 0 940900 -3555.1004 -3555.1004 -1.5944074e-06 -7.4088302e-06 9.1420293e-07 1.7114051e-06 -3555.1004 0 941000 -3555.1004 -3555.1004 -1.0875509e-07 -3.4701353e-07 2.7857507e-07 -2.5782682e-07 -3555.1004 0 941100 -3555.1004 -3555.1004 3.8855364e-08 5.8260397e-08 2.145352e-08 3.6852175e-08 -3555.1004 0 941108 -3555.1004 -3555.1004 -1.8101142e-08 4.1593797e-08 -9.2931464e-10 -9.4967908e-08 -3555.1004 0 Loop time of 3.14335 on 1 procs for 1219 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 = -3554.94042526 -3555.10037857 -3555.10037857 Force two-norm initial, final = 28.4761 1.35951e-10 Force max component initial, final = 27.4163 1.00758e-10 Final line search alpha, max atom move = 1 1.00758e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2888 | 2.2888 | 2.2888 | 0.0 | 72.81 Neigh | 0.4301 | 0.4301 | 0.4301 | 0.0 | 13.68 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 3.37 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.05 Other | | 0.3166 | | | 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: 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 = 308 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 : 941108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941108 -3556.9661 -3556.9661 -9424.0228 1118.1656 16.360364 -29406.594 -3556.9661 0 941200 -3557.1754 -3557.1754 -1087.0412 -1572.2136 -1072.4066 -616.50322 -3557.1754 0 941300 -3557.1778 -3557.1778 -31.069676 -21.717031 -27.054416 -44.43758 -3557.1778 0 941400 -3557.1778 -3557.1778 -7.6017915 -2.9819102 -3.1221262 -16.701338 -3557.1778 0 941500 -3557.1778 -3557.1778 -2.8614927 -5.4957716 -3.2996301 0.21092362 -3557.1778 0 941600 -3557.1778 -3557.1778 1.7297776 2.3838499 0.68787763 2.1176051 -3557.1778 0 941700 -3557.1779 -3557.1779 -0.13133059 -0.48165749 0.3945263 -0.30686059 -3557.1779 0 941800 -3557.1779 -3557.1779 0.044517876 0.13402592 -0.047600228 0.047127937 -3557.1779 0 941900 -3557.1779 -3557.1779 0.00010851133 -0.011536683 0.0076448109 0.0042174062 -3557.1779 0 942000 -3557.1779 -3557.1779 1.888692e-05 -8.7941402e-06 -2.6165475e-05 9.1620374e-05 -3557.1779 0 942100 -3557.1779 -3557.1779 3.3107866e-09 -6.1298345e-08 3.8946629e-08 3.2284076e-08 -3557.1779 0 942145 -3557.1779 -3557.1779 6.5146704e-08 1.6302316e-07 -4.2836599e-08 7.5253546e-08 -3557.1779 0 Loop time of 3.03441 on 1 procs for 1037 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 = -3556.96605013 -3557.17785001 -3557.17785001 Force two-norm initial, final = 32.3947 2.34171e-10 Force max component initial, final = 31.1852 1.72782e-10 Final line search alpha, max atom move = 1 1.72782e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1863 | 2.1863 | 2.1863 | 0.0 | 72.05 Neigh | 0.47098 | 0.47098 | 0.47098 | 0.0 | 15.52 Comm | 0.11786 | 0.11786 | 0.11786 | 0.0 | 3.88 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.04 Other | | 0.2577 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 278 Dangerous builds = 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 : 942145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942145 -3559.3034 -3559.3034 -10823.967 421.95035 77.81867 -32971.671 -3559.3034 0 942200 -3559.5607 -3559.5607 -73.071947 1231.6966 -65.451893 -1385.4605 -3559.5607 0 942300 -3559.5721 -3559.5721 -140.92895 -404.13431 -200.05856 181.40603 -3559.5721 0 942400 -3559.5722 -3559.5722 -41.56901 24.341193 -132.12441 -16.92381 -3559.5722 0 942500 -3559.5723 -3559.5723 142.9957 195.65375 44.608992 188.72437 -3559.5723 0 942600 -3559.5723 -3559.5723 -11.338397 -3.523374 -0.67198065 -29.819835 -3559.5723 0 942700 -3559.5723 -3559.5723 -0.93947699 -2.3924214 -0.3372457 -0.088763905 -3559.5723 0 942800 -3559.5723 -3559.5723 -0.13976155 -0.090148381 -0.15386489 -0.17527138 -3559.5723 0 942900 -3559.5723 -3559.5723 0.0047545346 0.0029323262 0.0107824 0.00054887743 -3559.5723 0 942943 -3559.5723 -3559.5723 -0.038370675 -0.024868963 -0.05978985 -0.03045321 -3559.5723 0 Loop time of 2.34102 on 1 procs for 798 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 = -3559.30340045 -3559.57228815 -3559.57228815 Force two-norm initial, final = 36.2907 7.68734e-05 Force max component initial, final = 34.9479 6.33407e-05 Final line search alpha, max atom move = 1 6.33407e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5087 | 1.5087 | 1.5087 | 0.0 | 64.44 Neigh | 0.58711 | 0.58711 | 0.58711 | 0.0 | 25.08 Comm | 0.063073 | 0.063073 | 0.063073 | 0.0 | 2.69 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.1811 | | | 7.74 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: 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 = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942943 -3561.9355 -3561.9355 -11691.859 -222.94361 403.23711 -35255.871 -3561.9355 0 943000 -3562.2434 -3562.2434 252.05404 552.8038 -188.12006 391.47838 -3562.2434 0 943100 -3562.2546 -3562.2546 31.916652 -8.285505 66.321144 37.714315 -3562.2546 0 943200 -3562.2547 -3562.2547 -26.897411 -20.972405 -21.559305 -38.160522 -3562.2547 0 943300 -3562.2547 -3562.2547 -5.2768222 -3.3993003 -8.7340502 -3.6971161 -3562.2547 0 943400 -3562.2547 -3562.2547 -0.4723472 2.488418 -3.0728335 -0.83262605 -3562.2547 0 943500 -3562.2547 -3562.2547 -0.11374529 -0.83553057 0.53366746 -0.039372766 -3562.2547 0 943600 -3562.2547 -3562.2547 -0.084705346 0.17437262 -0.45465028 0.026161627 -3562.2547 0 943700 -3562.2547 -3562.2547 -5.1149115e-05 0.00049157033 -0.00011864805 -0.00052636962 -3562.2547 0 943800 -3562.2547 -3562.2547 -5.0338414e-06 -1.0605441e-05 1.9871588e-06 -6.4832422e-06 -3562.2547 0 943900 -3562.2547 -3562.2547 -4.8685234e-07 -5.0693948e-08 -7.2858487e-07 -6.812782e-07 -3562.2547 0 943943 -3562.2547 -3562.2547 9.4946913e-08 5.0355245e-08 9.8159341e-08 1.3632615e-07 -3562.2547 0 Loop time of 2.35174 on 1 procs for 1000 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 = -3561.93548744 -3562.25470108 -3562.25470108 Force two-norm initial, final = 38.8506 1.90002e-10 Force max component initial, final = 37.3473 1.4442e-10 Final line search alpha, max atom move = 1 1.4442e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6366 | 1.6366 | 1.6366 | 0.0 | 69.59 Neigh | 0.44212 | 0.44212 | 0.44212 | 0.0 | 18.80 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 4.38 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.05 Other | | 0.1687 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 292 Dangerous builds = 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 : 943943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943943 -3564.7953 -3564.7953 -12452.38 -1421.4496 828.60508 -36764.295 -3564.7953 0 944000 -3565.1355 -3565.1355 -2027.8772 -569.42946 -2289.5702 -3224.6319 -3565.1355 0 944100 -3565.1516 -3565.1516 124.03155 -17.989431 201.4796 188.60448 -3565.1516 0 944200 -3565.1517 -3565.1517 3.3769354 -3.0712315 -2.1219278 15.323965 -3565.1517 0 944300 -3565.1518 -3565.1518 -2.437454 -3.7194422 -0.94396238 -2.6489573 -3565.1518 0 944400 -3565.1518 -3565.1518 -1.5262819 27.076655 -14.287322 -17.368178 -3565.1518 0 944500 -3565.1518 -3565.1518 2.0767141 -0.31889668 2.8421932 3.7068458 -3565.1518 0 944600 -3565.1518 -3565.1518 -0.0011368009 0.21670626 -0.1620298 -0.058086867 -3565.1518 0 944700 -3565.1518 -3565.1518 -0.031476047 -0.21839771 0.16869742 -0.044727855 -3565.1518 0 944800 -3565.1518 -3565.1518 -0.011479804 0.031704627 -0.016514649 -0.049629392 -3565.1518 0 944832 -3565.1518 -3565.1518 -0.023245063 -0.043922241 -0.011970849 -0.013842098 -3565.1518 0 Loop time of 2.49762 on 1 procs for 889 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 = -3564.79528897 -3565.15179474 -3565.15179474 Force two-norm initial, final = 40.5718 6.11123e-05 Force max component initial, final = 38.9214 4.64644e-05 Final line search alpha, max atom move = 1 4.64644e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7248 | 1.7248 | 1.7248 | 0.0 | 69.06 Neigh | 0.47658 | 0.47658 | 0.47658 | 0.0 | 19.08 Comm | 0.083054 | 0.083054 | 0.083054 | 0.0 | 3.33 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.212 | | | 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: 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 = 337 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944832 -3567.757 -3567.757 -12540.901 -2833.0015 1648.7019 -36438.403 -3567.757 0 944900 -3568.1081 -3568.1081 241.25225 219.34532 240.59331 263.81811 -3568.1081 0 945000 -3568.1123 -3568.1123 -453.23431 -1034.8373 99.069755 -423.93541 -3568.1123 0 945100 -3568.1131 -3568.1131 5.6328407 -3.7421881 14.958794 5.6819161 -3568.1131 0 945200 -3568.1131 -3568.1131 -0.6170553 -0.70773089 -0.41168133 -0.73175367 -3568.1131 0 945300 -3568.1131 -3568.1131 0.63106737 -0.62671885 1.1491186 1.3708023 -3568.1131 0 945400 -3568.1131 -3568.1131 -0.22377009 -0.14290337 -0.42344804 -0.10495886 -3568.1131 0 945500 -3568.1131 -3568.1131 -0.073126201 -0.13235951 -0.23775022 0.15073112 -3568.1131 0 945600 -3568.1131 -3568.1131 -0.003433346 0.038255798 -0.017799724 -0.030756113 -3568.1131 0 945700 -3568.1131 -3568.1131 1.0429156e-05 0.00019373714 -0.0001958784 3.3428732e-05 -3568.1131 0 945800 -3568.1131 -3568.1131 -2.0042596e-06 -3.1820664e-06 5.5542129e-07 -3.3861337e-06 -3568.1131 0 945831 -3568.1131 -3568.1131 1.7765357e-07 2.590298e-07 3.4619534e-07 -7.2264433e-08 -3568.1131 0 Loop time of 2.94081 on 1 procs for 999 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 = -3567.75704298 -3568.11310297 -3568.11310297 Force two-norm initial, final = 40.3575 4.75123e-10 Force max component initial, final = 38.552 3.66061e-10 Final line search alpha, max atom move = 1 3.66061e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0032 | 2.0032 | 2.0032 | 0.0 | 68.12 Neigh | 0.49682 | 0.49682 | 0.49682 | 0.0 | 16.89 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 4.20 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.04 Other | | 0.3158 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 234 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 : 945831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945831 -3570.5823 -3570.5823 -11828.545 -4684.5505 2747.8256 -33548.91 -3570.5823 0 945900 -3570.878 -3570.878 -608.1241 -692.75325 -89.800135 -1041.8189 -3570.878 0 946000 -3570.8878 -3570.8878 -123.97723 -235.71082 -232.73979 96.518902 -3570.8878 0 946100 -3570.888 -3570.888 -12.306257 -19.090153 -18.035418 0.20680052 -3570.888 0 946200 -3570.888 -3570.888 -4.1012575 -4.7331821 -5.3281075 -2.2424828 -3570.888 0 946300 -3570.888 -3570.888 -0.37667636 -0.6174114 -0.74079518 0.2281775 -3570.888 0 946400 -3570.888 -3570.888 0.11325295 0.3729107 -0.2425757 0.20942385 -3570.888 0 946500 -3570.888 -3570.888 0.036463395 0.00045823842 -0.036054706 0.14498665 -3570.888 0 946552 -3570.888 -3570.888 0.023514472 0.020721972 0.027963699 0.021857743 -3570.888 0 Loop time of 2.32377 on 1 procs for 721 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 = -3570.58229012 -3570.88798885 -3570.88798885 Force two-norm initial, final = 37.4856 6.13618e-05 Force max component initial, final = 35.4735 2.95505e-05 Final line search alpha, max atom move = 1 2.95505e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 69.83 Neigh | 0.4153 | 0.4153 | 0.4153 | 0.0 | 17.87 Comm | 0.094144 | 0.094144 | 0.094144 | 0.0 | 4.05 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.03 Other | | 0.1908 | | | 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: 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 = 270 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946552 -3572.9464 -3572.9464 -9724.1805 -6547.9685 4403.4594 -27028.032 -3572.9464 0 946600 -3573.1357 -3573.1357 -83.593064 816.35884 36.520443 -1103.6585 -3573.1357 0 946700 -3573.1452 -3573.1452 122.02255 87.481703 25.395169 253.19078 -3573.1452 0 946800 -3573.1453 -3573.1453 -19.952608 -11.306058 -44.229927 -4.32184 -3573.1453 0 946900 -3573.1453 -3573.1453 1.1137962 -3.3676371 9.2605318 -2.5515059 -3573.1453 0 947000 -3573.1453 -3573.1453 0.35075342 0.68430353 0.34164947 0.026307257 -3573.1453 0 947100 -3573.1453 -3573.1453 0.14435935 0.20988341 0.062800006 0.16039465 -3573.1453 0 947200 -3573.1453 -3573.1453 0.35187688 0.56559953 0.36505354 0.12497756 -3573.1453 0 947300 -3573.1453 -3573.1453 -0.048794932 -0.12043319 -0.037803272 0.011851666 -3573.1453 0 947400 -3573.1453 -3573.1453 -0.011938086 -0.0057664892 -0.083108046 0.053060278 -3573.1453 0 947500 -3573.1453 -3573.1453 -0.003344219 -0.013678413 -0.0064228629 0.010068619 -3573.1453 0 947600 -3573.1453 -3573.1453 -0.0030489791 -0.0033046848 -0.0037853735 -0.0020568791 -3573.1453 0 947700 -3573.1453 -3573.1453 -9.1376507e-06 9.187373e-06 4.6072502e-06 -4.1207575e-05 -3573.1453 0 947800 -3573.1453 -3573.1453 2.0188456e-07 2.2806042e-07 1.3003708e-07 2.4755618e-07 -3573.1453 0 947829 -3573.1453 -3573.1453 -2.4558888e-08 -2.4728141e-08 -6.8016958e-09 -4.2146827e-08 -3573.1453 0 Loop time of 3.58716 on 1 procs for 1277 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 = -3572.94639181 -3573.14527538 -3573.14527538 Force two-norm initial, final = 31.0184 1.10826e-10 Force max component initial, final = 28.563 4.45454e-11 Final line search alpha, max atom move = 1 4.45454e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.529 | 2.529 | 2.529 | 0.0 | 70.50 Neigh | 0.55535 | 0.55535 | 0.55535 | 0.0 | 15.48 Comm | 0.17527 | 0.17527 | 0.17527 | 0.0 | 4.89 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.04 Other | | 0.3257 | | | 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: 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 = 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 : 947829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947829 -3574.4896 -3574.4896 -6651.3381 -8581.9945 6196.1448 -17568.164 -3574.4896 0 947900 -3574.5696 -3574.5696 19.042057 71.405353 225.58756 -239.86674 -3574.5696 0 948000 -3574.5708 -3574.5708 -4.8086094 42.178698 -23.7605 -32.844026 -3574.5708 0 948100 -3574.5709 -3574.5709 6.064446 16.236983 1.2605767 0.69577792 -3574.5709 0 948200 -3574.5709 -3574.5709 -1.0181467 -2.4222926 -1.3467096 0.71456205 -3574.5709 0 948300 -3574.5709 -3574.5709 0.39138791 0.50854837 0.2346384 0.43097694 -3574.5709 0 948400 -3574.5709 -3574.5709 0.0070321672 0.011733772 -0.0019235779 0.011286307 -3574.5709 0 948500 -3574.5709 -3574.5709 0.00039001451 0.00037681824 0.00049598055 0.00029724474 -3574.5709 0 948600 -3574.5709 -3574.5709 -3.3411948e-05 -3.41393e-05 -3.6874081e-05 -2.9222463e-05 -3574.5709 0 948680 -3574.5709 -3574.5709 -2.7970759e-08 -7.7921529e-08 -8.3891169e-08 7.7900422e-08 -3574.5709 0 Loop time of 2.76745 on 1 procs for 851 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 = -3574.48964524 -3574.57093397 -3574.57093397 Force two-norm initial, final = 22.3922 2.47736e-10 Force max component initial, final = 18.5581 8.85761e-11 Final line search alpha, max atom move = 1 8.85761e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0374 | 2.0374 | 2.0374 | 0.0 | 73.62 Neigh | 0.36346 | 0.36346 | 0.36346 | 0.0 | 13.13 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 4.79 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.04 Other | | 0.2329 | | | 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: 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 = 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 : 948680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948680 -3575.0115 -3575.0115 -2098.5967 -8927.0338 8087.3183 -5456.0744 -3575.0115 0 948700 -3575.0204 -3575.0204 148.25907 1504.0075 -153.13706 -906.09322 -3575.0204 0 948800 -3575.0213 -3575.0213 9.6272201 10.727227 29.676694 -11.522261 -3575.0213 0 948900 -3575.0213 -3575.0213 2.4642635 -4.8997046 0.4007904 11.891705 -3575.0213 0 949000 -3575.0213 -3575.0213 0.10664211 2.5644168 0.11300975 -2.3575002 -3575.0213 0 949100 -3575.0213 -3575.0213 -0.85368873 -1.6268402 -1.1735314 0.23930543 -3575.0213 0 949200 -3575.0213 -3575.0213 -0.32691256 -0.82904123 -0.086550709 -0.065145736 -3575.0213 0 949300 -3575.0213 -3575.0213 0.021664899 0.0040052363 0.074733731 -0.01374427 -3575.0213 0 949400 -3575.0213 -3575.0213 5.2058811e-05 0.0077389922 -0.0053551706 -0.0022276451 -3575.0213 0 949500 -3575.0213 -3575.0213 -9.2945181e-05 -0.00021583266 -0.0001079324 4.4929521e-05 -3575.0213 0 949600 -3575.0213 -3575.0213 1.0550675e-07 7.3696362e-07 3.3571712e-07 -7.5616048e-07 -3575.0213 0 949655 -3575.0213 -3575.0213 -1.2428838e-07 -3.4281499e-07 3.0124319e-07 -3.3129335e-07 -3575.0213 0 Loop time of 1.67737 on 1 procs for 975 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 = -3575.01152997 -3575.02131486 -3575.02131486 Force two-norm initial, final = 14.0813 8.19589e-10 Force max component initial, final = 9.42756 3.62091e-10 Final line search alpha, max atom move = 1 3.62091e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 76.25 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 11.37 Comm | 0.060215 | 0.060215 | 0.060215 | 0.0 | 3.59 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.1462 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 949655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949655 -3574.5983 -3574.5983 1938.5871 -8781.9201 9231.193 5366.4884 -3574.5983 0 949700 -3574.6074 -3574.6074 -124.28649 41.964806 -37.385494 -377.43879 -3574.6074 0 949800 -3574.6078 -3574.6078 17.367393 15.602987 36.698601 -0.19941056 -3574.6078 0 949900 -3574.6078 -3574.6078 -4.91528 -3.479991 -33.452301 22.186452 -3574.6078 0 950000 -3574.6078 -3574.6078 4.8959922 4.3607962 -1.1264853 11.453666 -3574.6078 0 950100 -3574.6078 -3574.6078 -2.6807205 -3.8303384 -0.35262426 -3.8591988 -3574.6078 0 950200 -3574.6078 -3574.6078 -1.2497208 -1.4099701 -1.995474 -0.34371814 -3574.6078 0 950300 -3574.6078 -3574.6078 0.55210526 -0.40866937 0.98145589 1.0835293 -3574.6078 0 950400 -3574.6078 -3574.6078 -0.058470482 -0.18334757 0.0098270732 -0.0018909482 -3574.6078 0 950500 -3574.6078 -3574.6078 -0.028219593 0.013089957 0.030171978 -0.12792071 -3574.6078 0 950600 -3574.6078 -3574.6078 -0.01238049 0.016106134 -0.052649743 -0.00059786244 -3574.6078 0 950700 -3574.6078 -3574.6078 -0.033435585 -0.052919846 -0.017263715 -0.030123193 -3574.6078 0 950742 -3574.6078 -3574.6078 0.00066341652 0.00043105568 0.00057860385 0.00098059003 -3574.6078 0 Loop time of 1.92069 on 1 procs for 1087 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 = -3574.59832974 -3574.60777823 -3574.60777823 Force two-norm initial, final = 14.7074 3.44906e-06 Force max component initial, final = 9.748 1.03546e-06 Final line search alpha, max atom move = 1 1.03546e-06 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4528 | 1.4528 | 1.4528 | 0.0 | 75.64 Neigh | 0.2267 | 0.2267 | 0.2267 | 0.0 | 11.80 Comm | 0.070382 | 0.070382 | 0.070382 | 0.0 | 3.66 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.06 Other | | 0.1694 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 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 : 950742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950742 -3573.5798 -3573.5798 4998.4869 -7795.1354 9682.1941 13108.402 -3573.5798 0 950800 -3573.6201 -3573.6201 -110.95661 -160.36978 -0.71382394 -171.78621 -3573.6201 0 950900 -3573.6218 -3573.6218 -128.60186 -140.54299 -379.31499 134.05241 -3573.6218 0 951000 -3573.6218 -3573.6218 -3.9617129 -4.0091763 -5.190782 -2.6851803 -3573.6218 0 951100 -3573.6218 -3573.6218 4.1332812 0.36582771 10.572192 1.4618244 -3573.6218 0 951200 -3573.6218 -3573.6218 0.015334337 0.063003692 0.40105255 -0.41805323 -3573.6218 0 951300 -3573.6218 -3573.6218 -0.024748992 -0.1511023 0.0085658735 0.068289451 -3573.6218 0 951400 -3573.6218 -3573.6218 -0.032529445 0.0072330101 -0.20105834 0.096237 -3573.6218 0 951500 -3573.6218 -3573.6218 0.071413346 0.042369026 0.036320977 0.13555004 -3573.6218 0 951570 -3573.6218 -3573.6218 -0.0018775345 -0.0011550474 -0.0027985597 -0.0016789964 -3573.6218 0 Loop time of 1.61313 on 1 procs for 828 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 = -3573.57977624 -3573.62182621 -3573.62182621 Force two-norm initial, final = 19.554 4.1996e-06 Force max component initial, final = 13.8432 2.9554e-06 Final line search alpha, max atom move = 1 2.9554e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 71.47 Neigh | 0.24334 | 0.24334 | 0.24334 | 0.0 | 15.08 Comm | 0.066049 | 0.066049 | 0.066049 | 0.0 | 4.09 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1498 | | | 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: 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 = 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 : 951570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951570 -3572.3142 -3572.3142 6421.1884 -6479.0798 8852.3361 16890.309 -3572.3142 0 951600 -3572.3759 -3572.3759 -172.36265 -403.38705 -206.51693 92.816026 -3572.3759 0 951700 -3572.38 -3572.38 -40.004722 51.306478 -180.49052 9.1698783 -3572.38 0 951800 -3572.3801 -3572.3801 45.941435 54.730358 -1.8425861 84.936533 -3572.3801 0 951900 -3572.3802 -3572.3802 14.80759 -31.590607 1.8915688 74.121809 -3572.3802 0 952000 -3572.3802 -3572.3802 -3.7057784 -4.5033302 -3.3556393 -3.2583657 -3572.3802 0 952100 -3572.3802 -3572.3802 2.5480293 2.1195979 1.675189 3.8493011 -3572.3802 0 952200 -3572.3802 -3572.3802 -0.13420895 -0.39970895 0.20856636 -0.21148427 -3572.3802 0 952300 -3572.3802 -3572.3802 -0.20751486 -0.36441116 0.040109655 -0.29824307 -3572.3802 0 952400 -3572.3802 -3572.3802 -0.0031551509 -0.01350508 0.004521899 -0.00048227179 -3572.3802 0 952492 -3572.3802 -3572.3802 -0.0011540354 -0.0023086735 -0.0040299487 0.002876516 -3572.3802 0 Loop time of 1.67544 on 1 procs for 922 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 = -3572.31415252 -3572.38015823 -3572.38015823 Force two-norm initial, final = 21.9639 6.53136e-06 Force max component initial, final = 17.8404 4.25708e-06 Final line search alpha, max atom move = 1 4.25708e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 69.37 Neigh | 0.30603 | 0.30603 | 0.30603 | 0.0 | 18.27 Comm | 0.0637 | 0.0637 | 0.0637 | 0.0 | 3.80 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.06 Other | | 0.1423 | | | 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: 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 = 272 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 : 952492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952492 -3571.0573 -3571.0573 6392.6167 -5476.5327 7487.8664 17166.516 -3571.0573 0 952500 -3571.1035 -3571.1035 788.59364 5686.2839 -44.097315 -3276.4057 -3571.1035 0 952600 -3571.1234 -3571.1234 -45.436331 18.153149 -79.957768 -74.504374 -3571.1234 0 952700 -3571.124 -3571.124 -17.184568 11.357811 -42.291633 -20.619881 -3571.124 0 952800 -3571.124 -3571.124 0.59658469 0.029682952 0.86445253 0.89561858 -3571.124 0 952900 -3571.124 -3571.124 0.60293902 -0.074268595 -0.67465734 2.557743 -3571.124 0 953000 -3571.124 -3571.124 1.0821487 1.0761294 1.0395055 1.130811 -3571.124 0 953100 -3571.124 -3571.124 0.013527573 0.069831033 -0.10043311 0.071184794 -3571.124 0 953192 -3571.124 -3571.124 0.0030120436 0.0042895479 -0.0010058666 0.0057524495 -3571.124 0 Loop time of 1.32425 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.05733194 -3571.12400087 -3571.12400087 Force two-norm initial, final = 21.3458 9.55605e-06 Force max component initial, final = 18.1364 6.07715e-06 Final line search alpha, max atom move = 1 6.07715e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87919 | 0.87919 | 0.87919 | 0.0 | 66.39 Neigh | 0.28719 | 0.28719 | 0.28719 | 0.0 | 21.69 Comm | 0.053345 | 0.053345 | 0.053345 | 0.0 | 4.03 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.1036 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 286 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953192 -3569.9582 -3569.9582 5728.7843 -4151.8785 6138.9115 15199.32 -3569.9582 0 953200 -3569.9939 -3569.9939 -1935.324 -826.73016 -3089.0149 -1890.2271 -3569.9939 0 953300 -3570.01 -3570.01 97.895914 -4.7517986 292.29861 6.140934 -3570.01 0 953400 -3570.0106 -3570.0106 14.266039 10.975394 14.098911 17.723813 -3570.0106 0 953500 -3570.0107 -3570.0107 -4.7849913 -11.239729 -7.7188764 4.6036314 -3570.0107 0 953600 -3570.0107 -3570.0107 3.2808289 -3.7477812 7.7782226 5.8120454 -3570.0107 0 953700 -3570.0107 -3570.0107 0.63674887 0.95023945 -0.13030001 1.0903072 -3570.0107 0 953800 -3570.0107 -3570.0107 -0.26185478 0.40974665 -2.3204325 1.1251215 -3570.0107 0 953900 -3570.0107 -3570.0107 0.068932742 -1.1595012 0.76619803 0.60010135 -3570.0107 0 954000 -3570.0107 -3570.0107 0.052728759 0.089771131 0.021644301 0.046770845 -3570.0107 0 954100 -3570.0107 -3570.0107 -0.0011835054 -0.00058459785 -0.0039865287 0.0010206102 -3570.0107 0 954200 -3570.0107 -3570.0107 -0.00014208764 -0.00023851826 -4.3897188e-05 -0.00014384748 -3570.0107 0 954300 -3570.0107 -3570.0107 -8.8517853e-08 1.1245538e-06 4.7964857e-06 -6.1865931e-06 -3570.0107 0 954333 -3570.0107 -3570.0107 -1.1494658e-07 -3.0306333e-07 -1.544358e-07 1.1265939e-07 -3570.0107 0 Loop time of 2.07269 on 1 procs for 1141 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 = -3569.95820107 -3570.0106609 -3570.0106609 Force two-norm initial, final = 18.5293 6.701e-10 Force max component initial, final = 16.0619 3.20362e-10 Final line search alpha, max atom move = 1 3.20362e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5569 | 1.5569 | 1.5569 | 0.0 | 75.11 Neigh | 0.25233 | 0.25233 | 0.25233 | 0.0 | 12.17 Comm | 0.075801 | 0.075801 | 0.075801 | 0.0 | 3.66 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.02 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.06 Other | | 0.1861 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 227 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954333 -3569.0976 -3569.0976 4415.3867 -3079.5859 4429.0072 11896.739 -3569.0976 0 954400 -3569.1293 -3569.1293 661.31609 1210.439 -27.568177 801.07746 -3569.1293 0 954500 -3569.1302 -3569.1302 -11.090725 -20.200257 -3.5356666 -9.5362524 -3569.1302 0 954600 -3569.1302 -3569.1302 -2.9621755 0.93906372 -11.540715 1.7151248 -3569.1302 0 954700 -3569.1302 -3569.1302 2.2144483 -1.1348426 2.8518422 4.9263452 -3569.1302 0 954800 -3569.1302 -3569.1302 -1.4236102 2.6428096 -3.5464546 -3.3671857 -3569.1302 0 954900 -3569.1302 -3569.1302 0.044300192 -0.29113068 0.19105507 0.23297618 -3569.1302 0 955000 -3569.1302 -3569.1302 0.00067702224 0.0013934387 -0.0015452359 0.0021828639 -3569.1302 0 955100 -3569.1302 -3569.1302 -1.1536537e-05 7.0575933e-05 -0.00010414572 -1.039827e-06 -3569.1302 0 955133 -3569.1302 -3569.1302 6.8375359e-07 1.6640586e-06 4.700433e-07 -8.2841091e-08 -3569.1302 0 Loop time of 1.55548 on 1 procs for 800 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 = -3569.09762642 -3569.13018601 -3569.13018601 Force two-norm initial, final = 14.3322 1.86707e-09 Force max component initial, final = 12.5746 1.75929e-09 Final line search alpha, max atom move = 1 1.75929e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 70.11 Neigh | 0.26613 | 0.26613 | 0.26613 | 0.0 | 17.11 Comm | 0.075456 | 0.075456 | 0.075456 | 0.0 | 4.85 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.07 Other | | 0.122 | | | 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955133 -3568.5185 -3568.5185 3037.2221 -1886.4787 2894.3361 8103.8089 -3568.5185 0 955200 -3568.5332 -3568.5332 167.74476 143.17884 230.31947 129.73595 -3568.5332 0 955300 -3568.5337 -3568.5337 -2.9755287 29.572839 -108.48133 69.981901 -3568.5337 0 955400 -3568.5337 -3568.5337 -5.2447549 -1.4061933 -0.44253656 -13.885535 -3568.5337 0 955500 -3568.5337 -3568.5337 -15.163586 -20.121946 -0.94715736 -24.421656 -3568.5337 0 955600 -3568.5337 -3568.5337 0.026613985 0.054536137 -0.18872369 0.21402951 -3568.5337 0 955700 -3568.5337 -3568.5337 -0.16932514 -0.14849765 -0.048691915 -0.31078585 -3568.5337 0 955800 -3568.5337 -3568.5337 -0.047358455 -0.20167655 -0.13353272 0.1931339 -3568.5337 0 955900 -3568.5337 -3568.5337 0.10298344 0.042702692 0.20161894 0.06462869 -3568.5337 0 955910 -3568.5337 -3568.5337 0.016739703 -0.017588855 0.04168974 0.026118225 -3568.5337 0 Loop time of 1.48478 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.51853591 -3568.5336791 -3568.5336791 Force two-norm initial, final = 9.66703 6.92331e-05 Force max component initial, final = 8.56706 4.40775e-05 Final line search alpha, max atom move = 1 4.40775e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99885 | 0.99885 | 0.99885 | 0.0 | 67.27 Neigh | 0.30435 | 0.30435 | 0.30435 | 0.0 | 20.50 Comm | 0.059486 | 0.059486 | 0.059486 | 0.0 | 4.01 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1211 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 955910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955910 -3568.2439 -3568.2439 1462.2698 -1007.6485 1437.2789 3957.1791 -3568.2439 0 956000 -3568.2474 -3568.2474 -47.595613 -15.493734 -82.492815 -44.80029 -3568.2474 0 956100 -3568.2475 -3568.2475 -12.638865 -12.069953 -22.142286 -3.7043567 -3568.2475 0 956200 -3568.2475 -3568.2475 2.6783029 -1.4028849 4.8540943 4.5836994 -3568.2475 0 956207 -3568.2475 -3568.2475 -0.46145033 0.4767409 -0.88522166 -0.97587024 -3568.2475 0 Loop time of 0.607821 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.24390413 -3568.247491 -3568.247491 Force two-norm initial, final = 4.74471 0.00165876 Force max component initial, final = 4.1839 0.00103177 Final line search alpha, max atom move = 1 0.00103177 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3851 | 0.3851 | 0.3851 | 0.0 | 63.36 Neigh | 0.15022 | 0.15022 | 0.15022 | 0.0 | 24.72 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 4.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.05 Other | | 0.04716 | | | 7.76 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956207 -3568.2774 -3568.2774 -181.36403 -19.528108 -143.84792 -380.71607 -3568.2774 0 956300 -3568.2774 -3568.2774 11.389497 32.315346 9.8257781 -7.972634 -3568.2774 0 956400 -3568.2774 -3568.2774 0.027159879 -0.025680016 0.068260534 0.038899119 -3568.2774 0 956500 -3568.2774 -3568.2774 -0.10756814 -0.15005986 -0.027375125 -0.14526943 -3568.2774 0 956600 -3568.2774 -3568.2774 0.00043906006 0.00065750363 0.00045200055 0.000207676 -3568.2774 0 956654 -3568.2774 -3568.2774 -1.334698e-06 -8.8191265e-06 -1.4848936e-05 1.9663969e-05 -3568.2774 0 Loop time of 0.76944 on 1 procs for 447 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 = -3568.27741014 -3568.27743868 -3568.27743868 Force two-norm initial, final = 0.443435 2.86134e-08 Force max component initial, final = 0.402553 2.07918e-08 Final line search alpha, max atom move = 1 2.07918e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60653 | 0.60653 | 0.60653 | 0.0 | 78.83 Neigh | 0.052733 | 0.052733 | 0.052733 | 0.0 | 6.85 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 3.54 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.06 Other | | 0.08242 | | | 10.71 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 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 : 956654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956654 -3568.6191 -3568.6191 -1730.4377 964.71956 -1580.6805 -4575.3522 -3568.6191 0 956700 -3568.6237 -3568.6237 31.348178 -40.394287 115.47772 18.961102 -3568.6237 0 956800 -3568.624 -3568.624 9.0096212 -3.1447447 -3.6498012 33.82341 -3568.624 0 956900 -3568.624 -3568.624 1.7013211 0.86772199 1.9987024 2.2375389 -3568.624 0 957000 -3568.624 -3568.624 2.6445482 1.0568199 2.3881692 4.4886556 -3568.624 0 957100 -3568.624 -3568.624 0.020876316 0.029599372 0.095249874 -0.062220298 -3568.624 0 957200 -3568.624 -3568.624 0.36902705 0.64077826 0.34960647 0.11669642 -3568.624 0 957300 -3568.624 -3568.624 0.007172994 0.0099757586 0.011347769 0.00019545473 -3568.624 0 957335 -3568.624 -3568.624 -0.0043318728 0.0043065112 -0.0090879358 -0.0082141939 -3568.624 0 Loop time of 1.24567 on 1 procs for 681 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 = -3568.6191166 -3568.62395713 -3568.62395713 Force two-norm initial, final = 5.40879 1.40129e-05 Force max component initial, final = 4.83775 9.60852e-06 Final line search alpha, max atom move = 1 9.60852e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88417 | 0.88417 | 0.88417 | 0.0 | 70.98 Neigh | 0.19124 | 0.19124 | 0.19124 | 0.0 | 15.35 Comm | 0.054693 | 0.054693 | 0.054693 | 0.0 | 4.39 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.1147 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 168 Dangerous builds = 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 : 957335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957335 -3569.2594 -3569.2594 -2964.0238 2312.9676 -2939.6652 -8265.3739 -3569.2594 0 957400 -3569.2756 -3569.2756 -289.6119 -489.19949 -92.65045 -286.98577 -3569.2756 0 957500 -3569.2761 -3569.2761 -10.597283 -22.483528 -13.714642 4.4063202 -3569.2761 0 957600 -3569.2761 -3569.2761 3.4033915 2.2983104 5.084441 2.8274233 -3569.2761 0 957700 -3569.2761 -3569.2761 -0.44877508 -1.6106186 -1.3438079 1.6081013 -3569.2761 0 957800 -3569.2761 -3569.2761 -3.1832756 -5.6961878 -1.725181 -2.128458 -3569.2761 0 957900 -3569.2761 -3569.2761 2.5540562e-05 -0.020139016 0.012666464 0.0075491732 -3569.2761 0 958000 -3569.2761 -3569.2761 -0.044651327 -0.058736549 -0.01022861 -0.064988822 -3569.2761 0 958014 -3569.2761 -3569.2761 0.0076676976 0.021738111 0.0029818512 -0.0017168691 -3569.2761 0 Loop time of 1.31262 on 1 procs for 679 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 = -3569.25935746 -3569.27611991 -3569.27611991 Force two-norm initial, final = 9.94971 3.07235e-05 Force max component initial, final = 8.73877 2.29792e-05 Final line search alpha, max atom move = 1 2.29792e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87492 | 0.87492 | 0.87492 | 0.0 | 66.65 Neigh | 0.28111 | 0.28111 | 0.28111 | 0.0 | 21.42 Comm | 0.050745 | 0.050745 | 0.050745 | 0.0 | 3.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.05 Other | | 0.105 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 236 Dangerous builds = 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 : 958014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958014 -3570.1736 -3570.1736 -4407.1999 2930.9625 -4363.0885 -11789.474 -3570.1736 0 958100 -3570.2071 -3570.2071 -176.20931 -563.67587 -2.0065545 37.054494 -3570.2071 0 958200 -3570.2078 -3570.2078 -4.0125909 -7.336667 -5.4283518 0.72724615 -3570.2078 0 958300 -3570.2078 -3570.2078 -9.2276323 -5.4663894 -21.421824 -0.79468322 -3570.2078 0 958400 -3570.2078 -3570.2078 2.7238447 0.94965536 2.2187728 5.0031058 -3570.2078 0 958500 -3570.2078 -3570.2078 -1.4290356 -1.8742171 -1.9412494 -0.47164034 -3570.2078 0 958600 -3570.2078 -3570.2078 0.37523413 -0.083255394 0.80668594 0.40227183 -3570.2078 0 958700 -3570.2078 -3570.2078 0.012563913 0.04247129 0.054633724 -0.059413274 -3570.2078 0 958800 -3570.2078 -3570.2078 0.001018514 0.0021480898 0.00012541668 0.00078203556 -3570.2078 0 958900 -3570.2078 -3570.2078 -6.0689739e-06 1.6887545e-05 -2.1030215e-05 -1.4064251e-05 -3570.2078 0 958963 -3570.2078 -3570.2078 5.2680034e-08 3.9881384e-08 9.6924206e-08 2.1234512e-08 -3570.2078 0 Loop time of 1.84605 on 1 procs for 949 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 = -3570.17355256 -3570.20778892 -3570.20778892 Force two-norm initial, final = 14.1502 2.20782e-10 Force max component initial, final = 12.4632 1.02448e-10 Final line search alpha, max atom move = 1 1.02448e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 72.46 Neigh | 0.28484 | 0.28484 | 0.28484 | 0.0 | 15.43 Comm | 0.068388 | 0.068388 | 0.068388 | 0.0 | 3.70 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.06 Other | | 0.154 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 958963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958963 -3571.31 -3571.31 -5284.4767 4064.6972 -5660.8854 -14257.242 -3571.31 0 959000 -3571.3578 -3571.3578 229.25767 -169.05128 765.40313 91.421152 -3571.3578 0 959100 -3571.3617 -3571.3617 -71.242305 -143.92289 -110.62211 40.81809 -3571.3617 0 959200 -3571.3618 -3571.3618 -43.050353 -27.012005 -41.799072 -60.339982 -3571.3618 0 959300 -3571.3619 -3571.3619 32.466322 51.799632 31.458736 14.140598 -3571.3619 0 959400 -3571.3619 -3571.3619 -1.2148439 0.12498349 -2.8930704 -0.87644492 -3571.3619 0 959500 -3571.3619 -3571.3619 -1.1060835 -1.9963907 1.4435795 -2.7654394 -3571.3619 0 959600 -3571.3619 -3571.3619 0.034938361 0.11885138 0.013172827 -0.027209123 -3571.3619 0 959700 -3571.3619 -3571.3619 -0.00019008802 -0.00036915512 -0.00021780137 1.6692421e-05 -3571.3619 0 959786 -3571.3619 -3571.3619 3.6371733e-07 7.971509e-07 1.4829731e-08 2.7917137e-07 -3571.3619 0 Loop time of 1.66054 on 1 procs for 823 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 = -3571.31004923 -3571.36185406 -3571.36185406 Force two-norm initial, final = 17.391 9.59411e-10 Force max component initial, final = 15.0692 8.42279e-10 Final line search alpha, max atom move = 1 8.42279e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 70.04 Neigh | 0.27818 | 0.27818 | 0.27818 | 0.0 | 16.75 Comm | 0.063327 | 0.063327 | 0.063327 | 0.0 | 3.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.05 Other | | 0.1549 | | | 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: 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 = 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 : 959786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959786 -3572.5746 -3572.5746 -5878.6402 5117.6203 -6925.463 -15828.078 -3572.5746 0 959800 -3572.6264 -3572.6264 -381.34299 -91.636485 455.72151 -1508.114 -3572.6264 0 959900 -3572.638 -3572.638 -55.882784 -58.171514 -38.052042 -71.424797 -3572.638 0 960000 -3572.6381 -3572.6381 -37.747685 -177.77991 40.742176 23.794678 -3572.6381 0 960100 -3572.6382 -3572.6382 -17.393062 16.234825 -60.790441 -7.6235694 -3572.6382 0 960200 -3572.6382 -3572.6382 -4.1863552 -6.7819947 -2.7006542 -3.0764168 -3572.6382 0 960300 -3572.6382 -3572.6382 0.19426092 -1.5862725 1.2867366 0.88231867 -3572.6382 0 960400 -3572.6382 -3572.6382 0.024800521 0.038904289 -0.001562312 0.037059585 -3572.6382 0 960500 -3572.6382 -3572.6382 -0.0010162893 -0.0013526614 -0.00067032118 -0.0010258852 -3572.6382 0 960600 -3572.6382 -3572.6382 -1.5536084e-06 -1.7301972e-06 -1.3852764e-06 -1.5453514e-06 -3572.6382 0 960700 -3572.6382 -3572.6382 -1.760932e-07 -3.1570889e-07 -5.5587829e-08 -1.5698287e-07 -3572.6382 0 960713 -3572.6382 -3572.6382 1.0343107e-07 9.8630806e-08 8.823518e-08 1.2342721e-07 -3572.6382 0 Loop time of 1.91619 on 1 procs for 927 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 = -3572.57455615 -3572.63815359 -3572.63815359 Force two-norm initial, final = 19.7006 2.7283e-10 Force max component initial, final = 16.7258 1.30435e-10 Final line search alpha, max atom move = 1 1.30435e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 71.86 Neigh | 0.30021 | 0.30021 | 0.30021 | 0.0 | 15.67 Comm | 0.061843 | 0.061843 | 0.061843 | 0.0 | 3.23 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.1759 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 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 : 960713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960713 -3573.8086 -3573.8086 -5647.0286 6237.6382 -8026.3806 -15152.343 -3573.8086 0 960800 -3573.867 -3573.867 -462.08553 -81.180169 -299.91474 -1005.1617 -3573.867 0 960900 -3573.8679 -3573.8679 10.066488 36.214965 -13.761279 7.7457794 -3573.8679 0 961000 -3573.8679 -3573.8679 -19.910763 -34.80593 -14.490824 -10.435536 -3573.8679 0 961100 -3573.8679 -3573.8679 -1.5897134 -0.47339861 -1.9671758 -2.3285659 -3573.8679 0 961200 -3573.8679 -3573.8679 -0.0066461518 -0.12158282 0.11222858 -0.010584218 -3573.8679 0 961300 -3573.8679 -3573.8679 0.0047779688 -0.072206578 0.022882297 0.063658188 -3573.8679 0 961400 -3573.8679 -3573.8679 0.0012205239 4.6086883e-05 9.3274155e-05 0.0035222105 -3573.8679 0 961466 -3573.8679 -3573.8679 -0.0005009804 -0.00028301233 -0.0010090309 -0.00021089796 -3573.8679 0 Loop time of 1.33838 on 1 procs for 753 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.8085684 -3573.86794928 -3573.86794928 Force two-norm initial, final = 19.8822 1.13178e-06 Force max component initial, final = 16.0079 1.06592e-06 Final line search alpha, max atom move = 1 1.06592e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95073 | 0.95073 | 0.95073 | 0.0 | 71.04 Neigh | 0.2205 | 0.2205 | 0.2205 | 0.0 | 16.48 Comm | 0.051412 | 0.051412 | 0.051412 | 0.0 | 3.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1148 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 212 Dangerous builds = 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 : 961466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961466 -3574.757 -3574.757 -4167.2108 7504.1511 -8756.0278 -11249.756 -3574.757 0 961500 -3574.7893 -3574.7893 750.02806 1335.261 49.24179 865.58139 -3574.7893 0 961600 -3574.7918 -3574.7918 -26.865922 -134.82138 165.30785 -111.08424 -3574.7918 0 961700 -3574.7918 -3574.7918 -64.150659 -23.611036 -115.76345 -53.077491 -3574.7918 0 961800 -3574.7918 -3574.7918 0.46542454 6.9858488 -1.7714257 -3.8181494 -3574.7918 0 961900 -3574.7918 -3574.7918 1.9207244 3.8313514 -0.58395677 2.5147786 -3574.7918 0 962000 -3574.7918 -3574.7918 -0.50671059 -1.0492951 0.33949368 -0.81033039 -3574.7918 0 962068 -3574.7918 -3574.7918 -0.088669447 -0.08302823 -0.12855994 -0.054420172 -3574.7918 0 Loop time of 1.41057 on 1 procs for 602 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 = -3574.75704519 -3574.79184255 -3574.79184255 Force two-norm initial, final = 17.4143 0.000226372 Force max component initial, final = 11.8823 0.000135794 Final line search alpha, max atom move = 1 0.000135794 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94445 | 0.94445 | 0.94445 | 0.0 | 66.95 Neigh | 0.27589 | 0.27589 | 0.27589 | 0.0 | 19.56 Comm | 0.059572 | 0.059572 | 0.059572 | 0.0 | 4.22 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.1299 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 180 Dangerous builds = 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 : 962068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962068 -3575.0863 -3575.0863 -1341.1712 8633.7764 -8886.2186 -3771.0712 -3575.0863 0 962100 -3575.092 -3575.092 -66.783439 52.117994 -158.39504 -94.07327 -3575.092 0 962200 -3575.0923 -3575.0923 -113.65603 -98.145746 -274.15731 31.334955 -3575.0923 0 962300 -3575.0923 -3575.0923 -0.84522642 -0.70587718 -1.0390717 -0.79073041 -3575.0923 0 962400 -3575.0923 -3575.0923 0.13253462 0.35419249 0.15028261 -0.10687123 -3575.0923 0 962447 -3575.0923 -3575.0923 0.091764756 0.139288 0.25054498 -0.11453871 -3575.0923 0 Loop time of 0.694799 on 1 procs for 379 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.08631169 -3575.0923195 -3575.0923195 Force two-norm initial, final = 13.7339 0.00062501 Force max component initial, final = 9.38436 0.000264641 Final line search alpha, max atom move = 1 0.000264641 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46894 | 0.46894 | 0.46894 | 0.0 | 67.49 Neigh | 0.14103 | 0.14103 | 0.14103 | 0.0 | 20.30 Comm | 0.027349 | 0.027349 | 0.027349 | 0.0 | 3.94 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.06 Other | | 0.05695 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 138 Dangerous builds = 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 : 962447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962447 -3574.4795 -3574.4795 2888.863 9288.6814 -8219.6513 7597.5589 -3574.4795 0 962500 -3574.4953 -3574.4953 49.224013 146.93078 42.063013 -41.321751 -3574.4953 0 962600 -3574.4957 -3574.4957 2.5738553 4.8151771 -4.6359621 7.5423507 -3574.4957 0 962700 -3574.4957 -3574.4957 -13.04402 -12.774732 -9.2761476 -17.08118 -3574.4957 0 962800 -3574.4957 -3574.4957 -0.085457878 -1.0140581 -3.9513982 4.7090826 -3574.4957 0 962900 -3574.4957 -3574.4957 -1.6638598 -1.3149776 -2.3009384 -1.3756633 -3574.4957 0 963000 -3574.4957 -3574.4957 -0.78124425 -0.34202399 -1.4570618 -0.544647 -3574.4957 0 963100 -3574.4957 -3574.4957 -0.08628693 -0.026169614 -0.12737631 -0.10531487 -3574.4957 0 963200 -3574.4957 -3574.4957 -0.1262239 0.15283895 -0.96414523 0.43263458 -3574.4957 0 963300 -3574.4957 -3574.4957 -0.00077278064 -0.00092638143 -0.00027191143 -0.0011200491 -3574.4957 0 963400 -3574.4957 -3574.4957 -6.2380258e-06 -1.1661649e-05 -3.505817e-05 2.8005742e-05 -3574.4957 0 963500 -3574.4957 -3574.4957 -5.3436921e-08 1.3476623e-07 -2.2263679e-07 -7.2440201e-08 -3574.4957 0 963502 -3574.4957 -3574.4957 1.1586043e-06 1.3057233e-06 1.0609362e-06 1.1091535e-06 -3574.4957 0 Loop time of 1.96734 on 1 procs for 1055 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 = -3574.4795468 -3574.495693 -3574.495693 Force two-norm initial, final = 15.5649 2.13243e-09 Force max component initial, final = 9.80889 1.37869e-09 Final line search alpha, max atom move = 1 1.37869e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 79.75 Neigh | 0.16777 | 0.16777 | 0.16777 | 0.0 | 8.53 Comm | 0.071561 | 0.071561 | 0.071561 | 0.0 | 3.64 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.05 Other | | 0.1578 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 148 Dangerous builds = 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 : 963502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963502 -3572.8187 -3572.8187 7767.2061 8973.9338 -6850.8639 21178.548 -3572.8187 0 963600 -3572.9225 -3572.9225 -18.898349 89.470345 92.21498 -238.38037 -3572.9225 0 963700 -3572.923 -3572.923 -11.457556 -18.779171 -17.611491 2.0179949 -3572.923 0 963800 -3572.923 -3572.923 -26.271648 -44.088734 -2.1737107 -32.552498 -3572.923 0 963900 -3572.9231 -3572.9231 3.7186565 1.0877354 7.546475 2.5217591 -3572.9231 0 964000 -3572.9231 -3572.9231 0.41994203 -0.88824047 0.98560352 1.162463 -3572.9231 0 964100 -3572.9231 -3572.9231 0.0082206755 -0.0010146177 -0.016185268 0.041861913 -3572.9231 0 964200 -3572.9231 -3572.9231 -0.016367703 -0.019709664 -0.022973855 -0.0064195903 -3572.9231 0 964300 -3572.9231 -3572.9231 -3.8580255e-08 6.637546e-08 -5.4501923e-09 -1.7666603e-07 -3572.9231 0 964400 -3572.9231 -3572.9231 6.3325555e-07 4.8626223e-07 1.0090376e-06 4.0446683e-07 -3572.9231 0 964431 -3572.9231 -3572.9231 -1.3077209e-07 -4.9051052e-07 -4.1820381e-07 5.1639805e-07 -3572.9231 0 Loop time of 2.28119 on 1 procs for 929 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 = -3572.81871851 -3572.9230516 -3572.9230516 Force two-norm initial, final = 26.2948 1.10296e-09 Force max component initial, final = 22.367 5.45328e-10 Final line search alpha, max atom move = 1 5.45328e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 75.74 Neigh | 0.27034 | 0.27034 | 0.27034 | 0.0 | 11.85 Comm | 0.081284 | 0.081284 | 0.081284 | 0.0 | 3.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.04 Other | | 0.2006 | | | 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: 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 = 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 : 964431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964431 -3570.3056 -3570.3056 12302.672 7778.7912 -4931.1348 34060.358 -3570.3056 0 964500 -3570.5468 -3570.5468 -1383.4862 -1296.5547 -1050.8791 -1803.0246 -3570.5468 0 964600 -3570.5533 -3570.5533 13.445033 -45.041589 136.84563 -51.468938 -3570.5533 0 964700 -3570.5534 -3570.5534 21.770921 -16.574184 -36.255039 118.14199 -3570.5534 0 964800 -3570.5534 -3570.5534 24.052788 46.054829 3.1300379 22.973495 -3570.5534 0 964900 -3570.5534 -3570.5534 -0.77347608 0.87732473 -2.1100715 -1.0876814 -3570.5534 0 965000 -3570.5534 -3570.5534 11.293284 9.1317052 9.5534516 15.194694 -3570.5534 0 965100 -3570.5534 -3570.5534 -0.21173656 -0.95597047 0.85124615 -0.53048536 -3570.5534 0 965200 -3570.5534 -3570.5534 0.18586391 0.10367203 0.24798812 0.20593157 -3570.5534 0 965300 -3570.5534 -3570.5534 0.053800738 -0.0010773056 0.12741436 0.035065165 -3570.5534 0 965400 -3570.5534 -3570.5534 0.062219403 0.16949301 0.019822199 -0.0026570001 -3570.5534 0 965406 -3570.5534 -3570.5534 0.024513081 -0.043870602 0.15904225 -0.041632403 -3570.5534 0 Loop time of 3.43723 on 1 procs for 975 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 = -3570.30564475 -3570.55343059 -3570.55343059 Force two-norm initial, final = 38.8839 0.000215781 Force max component initial, final = 35.9816 0.000168106 Final line search alpha, max atom move = 1 0.000168106 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.387 | 2.387 | 2.387 | 0.0 | 69.44 Neigh | 0.63442 | 0.63442 | 0.63442 | 0.0 | 18.46 Comm | 0.09747 | 0.09747 | 0.09747 | 0.0 | 2.84 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.03 Other | | 0.3171 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 296 Dangerous builds = 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 : 965406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965406 -3567.3461 -3567.3461 15184.819 5709.8131 -3258.6222 43103.265 -3567.3461 0 965500 -3567.7168 -3567.7168 -75.096063 149.21688 -272.61584 -101.88923 -3567.7168 0 965600 -3567.7181 -3567.7181 193.96711 67.676386 296.28374 217.94119 -3567.7181 0 965700 -3567.7183 -3567.7183 -33.834001 -22.806826 -82.779498 4.0843195 -3567.7183 0 965800 -3567.7183 -3567.7183 1.8120394 3.6290431 1.2824511 0.524624 -3567.7183 0 965900 -3567.7183 -3567.7183 -0.28307752 -0.50852534 -0.012655654 -0.32805156 -3567.7183 0 966000 -3567.7183 -3567.7183 -0.014574841 -0.0096102155 -0.023056762 -0.011057546 -3567.7183 0 966100 -3567.7183 -3567.7183 -0.0020530872 0.0074185617 -0.012314971 -0.0012628525 -3567.7183 0 966200 -3567.7183 -3567.7183 -4.3275375e-05 -5.3026161e-05 -3.6301427e-05 -4.0498538e-05 -3567.7183 0 Loop time of 2.75499 on 1 procs for 794 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.34612269 -3567.71831629 -3567.71831629 Force two-norm initial, final = 48.0931 8.48268e-08 Force max component initial, final = 45.5546 5.60775e-08 Final line search alpha, max atom move = 1 5.60775e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.056 | 2.056 | 2.056 | 0.0 | 74.63 Neigh | 0.42758 | 0.42758 | 0.42758 | 0.0 | 15.52 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 4.00 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.03 Other | | 0.1601 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 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 : 966200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966200 -3564.316 -3564.316 16114.133 3582.7267 -1972.3343 46732.006 -3564.316 0 966300 -3564.7409 -3564.7409 283.22596 1753.926 -1756.1295 851.88134 -3564.7409 0 966400 -3564.7423 -3564.7423 -41.221638 47.328194 -136.98801 -34.005096 -3564.7423 0 966500 -3564.7424 -3564.7424 -2.7701078 6.4015164 -9.0055517 -5.7062879 -3564.7424 0 966600 -3564.7425 -3564.7425 0.56928781 -0.095000165 -1.1357419 2.9386055 -3564.7425 0 966674 -3564.7425 -3564.7425 -0.63051672 -1.2974127 -0.21786747 -0.37626995 -3564.7425 0 Loop time of 1.8592 on 1 procs for 474 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 = -3564.31603534 -3564.74246436 -3564.74246436 Force two-norm initial, final = 51.7724 0.00144972 Force max component initial, final = 49.4171 0.00137296 Final line search alpha, max atom move = 1 0.00137296 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 62.50 Neigh | 0.53632 | 0.53632 | 0.53632 | 0.0 | 28.85 Comm | 0.078038 | 0.078038 | 0.078038 | 0.0 | 4.20 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.03 Other | | 0.08223 | | | 4.42 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: 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 = 228 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966674 -3561.4449 -3561.4449 15592.32 1289.4736 -1071.3817 46558.869 -3561.4449 0 966700 -3561.8231 -3561.8231 -108.15637 -515.60352 657.96109 -466.8267 -3561.8231 0 966800 -3561.8613 -3561.8613 30.737108 246.19808 -35.447629 -118.53913 -3561.8613 0 966900 -3561.8617 -3561.8617 -18.042449 6.7470617 -44.238084 -16.636323 -3561.8617 0 967000 -3561.8617 -3561.8617 5.1912617 10.865677 -1.2617937 5.9699022 -3561.8617 0 967100 -3561.8617 -3561.8617 4.6011943 6.5261922 1.6383196 5.6390712 -3561.8617 0 967200 -3561.8617 -3561.8617 1.3243812 4.7650058 -0.34234105 -0.4495211 -3561.8617 0 967300 -3561.8617 -3561.8617 -0.1411079 -0.30214703 0.40690629 -0.52808296 -3561.8617 0 967400 -3561.8617 -3561.8617 -0.26341283 -0.35275846 -0.45028251 0.01280249 -3561.8617 0 967500 -3561.8617 -3561.8617 0.04087193 0.0098563505 0.073301201 0.039458239 -3561.8617 0 967600 -3561.8617 -3561.8617 0.0072517902 -0.0015699058 0.012291054 0.011034223 -3561.8617 0 967620 -3561.8617 -3561.8617 0.00021683739 0.00072022465 -8.6006909e-05 1.6294423e-05 -3561.8617 0 Loop time of 3.14362 on 1 procs for 946 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 = -3561.44492374 -3561.86170867 -3561.86170867 Force two-norm initial, final = 51.4083 1.32932e-06 Force max component initial, final = 49.2644 7.62648e-07 Final line search alpha, max atom move = 1 7.62648e-07 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1133 | 2.1133 | 2.1133 | 0.0 | 67.22 Neigh | 0.57417 | 0.57417 | 0.57417 | 0.0 | 18.26 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 3.80 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.016644 | 0.016644 | 0.016644 | 0.0 | 0.53 Other | | 0.3197 | | | 10.17 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: 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 = 313 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967620 -3558.8458 -3558.8458 14554.453 72.407379 -465.91998 44056.871 -3558.8458 0 967700 -3559.2092 -3559.2092 11.200869 144.99974 -291.35824 179.9611 -3559.2092 0 967800 -3559.2124 -3559.2124 43.585742 61.918363 -120.88741 189.72628 -3559.2124 0 967900 -3559.2124 -3559.2124 -61.170711 -68.334118 7.8499967 -123.02801 -3559.2124 0 968000 -3559.2125 -3559.2125 -1.5611448 -7.2879131 11.740093 -9.1356148 -3559.2125 0 968100 -3559.2125 -3559.2125 5.9253663 2.2689917 6.0075633 9.4995437 -3559.2125 0 968200 -3559.2125 -3559.2125 0.76583298 1.1673622 -2.3905113 3.5206481 -3559.2125 0 968300 -3559.2125 -3559.2125 -0.30839436 -1.4570713 0.32870735 0.20318091 -3559.2125 0 968400 -3559.2125 -3559.2125 0.25876885 0.11598297 0.22053528 0.43978829 -3559.2125 0 968494 -3559.2125 -3559.2125 0.24021853 0.18281767 0.35354074 0.18429717 -3559.2125 0 Loop time of 2.72627 on 1 procs for 874 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 = -3558.8458281 -3559.21248481 -3559.21248481 Force two-norm initial, final = 48.5788 0.000490679 Force max component initial, final = 46.6463 0.000374523 Final line search alpha, max atom move = 1 0.000374523 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8286 | 1.8286 | 1.8286 | 0.0 | 67.07 Neigh | 0.58262 | 0.58262 | 0.58262 | 0.0 | 21.37 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 3.68 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2137 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 302 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968494 -3556.5573 -3556.5573 13068.592 -757.12836 -133.73236 40096.637 -3556.5573 0 968500 -3556.7583 -3556.7583 -1321.5699 -373.79181 610.69752 -4201.6154 -3556.7583 0 968600 -3556.8577 -3556.8577 -729.47875 -559.68296 -33.292529 -1595.4608 -3556.8577 0 968700 -3556.8592 -3556.8592 -14.090449 -12.62822 -22.314314 -7.3288119 -3556.8592 0 968800 -3556.8593 -3556.8593 -19.308314 -23.012433 -21.764481 -13.148028 -3556.8593 0 968900 -3556.8593 -3556.8593 -1.8712856 2.2846727 -3.1105725 -4.787957 -3556.8593 0 969000 -3556.8593 -3556.8593 -11.679143 -11.874336 -15.217262 -7.9458304 -3556.8593 0 969100 -3556.8593 -3556.8593 -2.0940019 -6.6149883 1.8948964 -1.561914 -3556.8593 0 969200 -3556.8593 -3556.8593 -0.4340114 -0.31506956 -0.15677361 -0.83019104 -3556.8593 0 969300 -3556.8593 -3556.8593 -0.40549051 -0.58995229 -0.33849267 -0.28802656 -3556.8593 0 969400 -3556.8593 -3556.8593 0.15993258 0.010663955 0.35684811 0.11228566 -3556.8593 0 969500 -3556.8593 -3556.8593 -0.028760776 -0.16589558 0.013349992 0.066263255 -3556.8593 0 969600 -3556.8593 -3556.8593 -0.18944795 -0.089224808 -0.28300137 -0.19611767 -3556.8593 0 969700 -3556.8593 -3556.8593 -0.0030766961 -0.004532173 0.0018525036 -0.0065504188 -3556.8593 0 969800 -3556.8593 -3556.8593 -0.00065378987 -0.0011562151 0.0017646387 -0.0025697932 -3556.8593 0 969900 -3556.8593 -3556.8593 -4.8832877e-05 -0.00010442089 0.00055119901 -0.00059327675 -3556.8593 0 969993 -3556.8593 -3556.8593 -1.3331975e-07 5.9282995e-08 -2.2720292e-07 -2.3203933e-07 -3556.8593 0 Loop time of 4.58642 on 1 procs for 1499 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 = -3556.55733526 -3556.85926548 -3556.85926548 Force two-norm initial, final = 44.1806 1.17409e-09 Force max component initial, final = 42.479 3.30836e-10 Final line search alpha, max atom move = 1 3.30836e-10 Iterations, force evaluations = 1499 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3535 | 3.3535 | 3.3535 | 0.0 | 73.12 Neigh | 0.59613 | 0.59613 | 0.59613 | 0.0 | 13.00 Comm | 0.19051 | 0.19051 | 0.19051 | 0.0 | 4.15 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.04 Other | | 0.4441 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 295 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 : 969993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969993 -3556.6801 -3556.6801 890.71433 212.24813 -328.80011 2788.695 -3556.6801 0 970000 -3556.6812 -3556.6812 205.01791 220.05402 165.53954 229.46016 -3556.6812 0 970100 -3556.6818 -3556.6818 -3.6647845 -6.2507905 -3.0408057 -1.7027573 -3556.6818 0 970200 -3556.6818 -3556.6818 1.6067378 1.9132401 0.67629701 2.2306764 -3556.6818 0 970300 -3556.6818 -3556.6818 0.13912689 0.4337923 -0.31425303 0.29784138 -3556.6818 0 970400 -3556.6818 -3556.6818 -0.00068329561 0.010144011 -0.0078436338 -0.0043502643 -3556.6818 0 970500 -3556.6818 -3556.6818 -1.1948464e-06 -1.3873589e-06 -1.181458e-06 -1.0157222e-06 -3556.6818 0 970549 -3556.6818 -3556.6818 1.3516103e-06 1.5026726e-06 2.260334e-06 2.9182446e-07 -3556.6818 0 Loop time of 1.38742 on 1 procs for 556 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 = -3556.68011282 -3556.68177308 -3556.68177308 Force two-norm initial, final = 3.09898 2.90133e-09 Force max component initial, final = 2.95608 2.39612e-09 Final line search alpha, max atom move = 1 2.39612e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99547 | 0.99547 | 0.99547 | 0.0 | 71.75 Neigh | 0.25684 | 0.25684 | 0.25684 | 0.0 | 18.51 Comm | 0.044109 | 0.044109 | 0.044109 | 0.0 | 3.18 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.10 Other | | 0.08941 | | | 6.44 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: 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 = 125 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 : 970549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970549 -3554.4154 -3554.4154 11361.9 -1257.8566 -39.332209 35382.89 -3554.4154 0 970600 -3554.6429 -3554.6429 315.18183 474.71293 239.74335 231.08919 -3554.6429 0 970700 -3554.6498 -3554.6498 4.3729346 119.12644 -132.54681 26.53918 -3554.6498 0 970800 -3554.6499 -3554.6499 -53.157326 23.719896 -73.96876 -109.22312 -3554.6499 0 970900 -3554.6499 -3554.6499 0.55659834 -0.2279961 3.1492658 -1.2514747 -3554.6499 0 971000 -3554.6499 -3554.6499 0.51567013 -12.620132 -3.0757967 17.242939 -3554.6499 0 971100 -3554.6499 -3554.6499 -0.71199306 -3.5104675 -4.0243733 5.3988616 -3554.6499 0 971200 -3554.6499 -3554.6499 1.4953505 4.7311736 0.90361448 -1.1487366 -3554.6499 0 971300 -3554.6499 -3554.6499 0.0031685363 -0.0011633233 -0.0072798417 0.017948774 -3554.6499 0 971400 -3554.6499 -3554.6499 4.3422577e-05 2.7405159e-05 2.9781697e-05 7.3080873e-05 -3554.6499 0 971500 -3554.6499 -3554.6499 2.4985391e-06 1.1663469e-06 5.7074496e-06 6.2182086e-07 -3554.6499 0 971559 -3554.6499 -3554.6499 1.3654252e-06 1.9381374e-06 1.0847066e-06 1.0734315e-06 -3554.6499 0 Loop time of 2.01339 on 1 procs for 1010 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 = -3554.41541904 -3554.64990436 -3554.64990436 Force two-norm initial, final = 38.9753 2.64546e-09 Force max component initial, final = 37.5083 2.05575e-09 Final line search alpha, max atom move = 1 2.05575e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 69.08 Neigh | 0.30726 | 0.30726 | 0.30726 | 0.0 | 15.26 Comm | 0.07287 | 0.07287 | 0.07287 | 0.0 | 3.62 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.05 Other | | 0.2411 | | | 11.97 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: 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 = 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 : 971559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971559 -3552.7631 -3552.7631 9512.8835 -1624.2893 59.875039 30103.065 -3552.7631 0 971600 -3552.9232 -3552.9232 82.901367 -539.70473 2020.4858 -1232.077 -3552.9232 0 971700 -3552.9346 -3552.9346 -110.16072 -33.760471 -85.83945 -210.88222 -3552.9346 0 971800 -3552.9349 -3552.9349 -3.079726 17.418956 -24.320678 -2.3374562 -3552.9349 0 971900 -3552.9349 -3552.9349 31.023599 45.388449 8.1292534 39.553093 -3552.9349 0 972000 -3552.9349 -3552.9349 0.50199749 0.76983328 0.28957017 0.44658902 -3552.9349 0 972100 -3552.9349 -3552.9349 -1.4517469 -3.2483629 -0.30259006 -0.80428786 -3552.9349 0 972200 -3552.9349 -3552.9349 -0.018371626 1.6562721 -1.3745418 -0.33684517 -3552.9349 0 972300 -3552.9349 -3552.9349 0.0056463501 -0.099337893 -0.038901577 0.15517852 -3552.9349 0 972354 -3552.9349 -3552.9349 0.39563945 0.3526018 0.32517457 0.50914199 -3552.9349 0 Loop time of 2.03222 on 1 procs for 795 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 = -3552.76309878 -3552.93490776 -3552.93490776 Force two-norm initial, final = 33.1782 0.000743088 Force max component initial, final = 31.9278 0.000540004 Final line search alpha, max atom move = 1 0.000540004 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 71.57 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 16.61 Comm | 0.065337 | 0.065337 | 0.065337 | 0.0 | 3.22 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.1739 | | | 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: 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 = 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 : 972354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972354 -3551.4031 -3551.4031 7731.1873 -1769.2654 36.354284 24926.473 -3551.4031 0 972400 -3551.5164 -3551.5164 -646.85761 -627.39604 -871.3798 -441.79698 -3551.5164 0 972500 -3551.5222 -3551.5222 -96.105374 -106.13794 -77.363092 -104.81509 -3551.5222 0 972600 -3551.5223 -3551.5223 36.079071 30.846973 -11.419771 88.81001 -3551.5223 0 972700 -3551.5223 -3551.5223 8.7131491 -4.371475 1.3923282 29.118594 -3551.5223 0 972800 -3551.5223 -3551.5223 -0.36277336 -0.75270654 -1.7093607 1.3737472 -3551.5223 0 972900 -3551.5223 -3551.5223 -0.090750119 0.71673052 -1.0571669 0.068186036 -3551.5223 0 973000 -3551.5223 -3551.5223 0.096773636 0.29773774 0.11525331 -0.12267014 -3551.5223 0 973100 -3551.5223 -3551.5223 -0.01173679 0.01814047 -0.010735425 -0.042615415 -3551.5223 0 973200 -3551.5223 -3551.5223 0.003052737 0.0039660524 0.0010802654 0.0041118933 -3551.5223 0 973300 -3551.5223 -3551.5223 1.4817561e-05 3.2318943e-05 2.0981792e-05 -8.8480539e-06 -3551.5223 0 973400 -3551.5223 -3551.5223 -4.2103265e-07 -1.0541973e-06 1.2768786e-05 -1.2977687e-05 -3551.5223 0 973460 -3551.5223 -3551.5223 -9.516371e-07 -4.2339913e-07 -3.4132556e-06 9.8174343e-07 -3551.5223 0 Loop time of 2.94463 on 1 procs for 1106 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 = -3551.40310152 -3551.5223156 -3551.5223156 Force two-norm initial, final = 27.4926 3.86446e-09 Force max component initial, final = 26.4493 3.62301e-09 Final line search alpha, max atom move = 1 3.62301e-09 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1067 | 2.1067 | 2.1067 | 0.0 | 71.55 Neigh | 0.409 | 0.409 | 0.409 | 0.0 | 13.89 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 4.36 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.010098 | 0.010098 | 0.010098 | 0.0 | 0.34 Other | | 0.2902 | | | 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: 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 = 259 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973460 -3550.3199 -3550.3199 6170.869 -1593.9969 169.40382 19937.2 -3550.3199 0 973500 -3550.3925 -3550.3925 -1880.4454 1198.493 -4074.1611 -2765.668 -3550.3925 0 973600 -3550.3968 -3550.3968 172.18251 162.65747 193.61237 160.2777 -3550.3968 0 973700 -3550.3972 -3550.3972 -7.0958773 -91.318953 -38.612349 108.64367 -3550.3972 0 973800 -3550.3972 -3550.3972 9.7221939 15.051202 10.362588 3.7527923 -3550.3972 0 973900 -3550.3972 -3550.3972 1.1761152 -7.9932963 5.1793275 6.3423142 -3550.3972 0 974000 -3550.3972 -3550.3972 2.0866523 2.6364631 2.089491 1.5340029 -3550.3972 0 974100 -3550.3972 -3550.3972 0.058612785 0.016587204 0.03364608 0.12560507 -3550.3972 0 974152 -3550.3972 -3550.3972 0.0022203477 0.0035402035 0.00026419013 0.0028566496 -3550.3972 0 Loop time of 1.8734 on 1 procs for 692 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 = -3550.31992986 -3550.3972066 -3550.3972066 Force two-norm initial, final = 21.9989 7.62787e-06 Force max component initial, final = 21.1632 3.75919e-06 Final line search alpha, max atom move = 1 3.75919e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 63.49 Neigh | 0.46406 | 0.46406 | 0.46406 | 0.0 | 24.77 Comm | 0.083401 | 0.083401 | 0.083401 | 0.0 | 4.45 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.04 Other | | 0.1356 | | | 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: 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 = 310 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 : 974152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974152 -3549.4979 -3549.4979 4702.4596 -1187.8708 137.34758 15157.902 -3549.4979 0 974200 -3549.5413 -3549.5413 231.17325 197.80295 203.44151 292.27531 -3549.5413 0 974300 -3549.5431 -3549.5431 -8.9944286 -6.1895273 -7.0546152 -13.739143 -3549.5431 0 974400 -3549.5431 -3549.5431 -1.3704503 -1.1229981 -2.6536711 -0.33468166 -3549.5431 0 974500 -3549.5431 -3549.5431 5.676739 3.4375262 9.3591413 4.2335495 -3549.5431 0 974600 -3549.5431 -3549.5431 2.0644999 0.52162218 4.741424 0.93045346 -3549.5431 0 974700 -3549.5431 -3549.5431 -0.5372096 -2.088136 0.4893213 -0.012814124 -3549.5431 0 974701 -3549.5431 -3549.5431 -0.3205256 -0.25047864 -1.9622338 1.2511356 -3549.5431 0 Loop time of 1.33716 on 1 procs for 549 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 = -3549.49789702 -3549.5431234 -3549.5431234 Force two-norm initial, final = 16.7185 0.00266684 Force max component initial, final = 16.095 0.002084 Final line search alpha, max atom move = 1 0.002084 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84166 | 0.84166 | 0.84166 | 0.0 | 62.94 Neigh | 0.30647 | 0.30647 | 0.30647 | 0.0 | 22.92 Comm | 0.055763 | 0.055763 | 0.055763 | 0.0 | 4.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.04 Other | | 0.1326 | | | 9.92 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: 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 = 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 : 974701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974701 -3548.9252 -3548.9252 3124.4237 -1028.9627 8.2597637 10393.974 -3548.9252 0 974800 -3548.9467 -3548.9467 28.612782 92.090297 -62.880272 56.628322 -3548.9467 0 974900 -3548.9471 -3548.9471 -5.7100057 -3.7731895 -15.207412 1.8505845 -3548.9471 0 975000 -3548.9471 -3548.9471 -2.4159187 4.7288809 -11.589924 -0.38671281 -3548.9471 0 975100 -3548.9471 -3548.9471 -0.27345018 -0.90196396 0.57402929 -0.49241587 -3548.9471 0 975200 -3548.9471 -3548.9471 -0.35261943 -0.056490601 -1.0837511 0.082383357 -3548.9471 0 975300 -3548.9471 -3548.9471 -0.20497906 -0.047344113 -0.37922459 -0.18836848 -3548.9471 0 975399 -3548.9471 -3548.9471 0.26972364 0.38236194 0.3066581 0.12015087 -3548.9471 0 Loop time of 1.65729 on 1 procs for 698 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 = -3548.92517594 -3548.94708583 -3548.94708583 Force two-norm initial, final = 11.4892 0.000546706 Force max component initial, final = 11.0393 0.000406174 Final line search alpha, max atom move = 1 0.000406174 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 65.51 Neigh | 0.33758 | 0.33758 | 0.33758 | 0.0 | 20.37 Comm | 0.056327 | 0.056327 | 0.056327 | 0.0 | 3.40 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.1768 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 260 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 : 975399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975399 -3548.595 -3548.595 1776.3171 -550.74472 -35.806881 5915.5029 -3548.595 0 975400 -3548.5954 -3548.5954 -1232.6994 -1429.1976 -1287.3057 -981.59504 -3548.5954 0 975500 -3548.6022 -3548.6022 -2.6725614 -27.781694 -447.7702 467.53421 -3548.6022 0 975600 -3548.6023 -3548.6023 -57.525433 13.319656 -123.27037 -62.625586 -3548.6023 0 975700 -3548.6023 -3548.6023 -2.9895051 -7.1978102 0.49888837 -2.2695935 -3548.6023 0 975800 -3548.6023 -3548.6023 -1.492962 -1.52884 0.41826459 -3.3683107 -3548.6023 0 975900 -3548.6023 -3548.6023 0.12079358 2.0160687 -0.36755324 -1.2861347 -3548.6023 0 976000 -3548.6023 -3548.6023 -0.075260614 -0.047964667 -0.13454019 -0.043276988 -3548.6023 0 976100 -3548.6023 -3548.6023 -0.37578228 -0.092972012 -0.72169104 -0.31268379 -3548.6023 0 976200 -3548.6023 -3548.6023 0.0010440707 0.0041370521 0.0016903235 -0.0026951634 -3548.6023 0 976300 -3548.6023 -3548.6023 0.00021065543 0.00027064014 0.00018391608 0.00017741008 -3548.6023 0 976400 -3548.6023 -3548.6023 6.20785e-06 -2.656831e-06 4.6085217e-06 1.6671859e-05 -3548.6023 0 976500 -3548.6023 -3548.6023 3.3853893e-07 -4.6151828e-08 3.3150439e-07 7.3026424e-07 -3548.6023 0 976503 -3548.6023 -3548.6023 -9.6559772e-07 -5.8408771e-07 -1.4837589e-06 -8.2894658e-07 -3548.6023 0 Loop time of 2.65508 on 1 procs for 1104 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 = -3548.59495875 -3548.60230039 -3548.60230039 Force two-norm initial, final = 6.5406 2.63732e-09 Force max component initial, final = 6.2838 1.57628e-09 Final line search alpha, max atom move = 1 1.57628e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9856 | 1.9856 | 1.9856 | 0.0 | 74.78 Neigh | 0.34439 | 0.34439 | 0.34439 | 0.0 | 12.97 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 4.04 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.05 Other | | 0.2162 | | | 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: 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 = 218 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976503 -3548.5008 -3548.5008 593.81621 28.363512 -50.914705 1803.9998 -3548.5008 0 976600 -3548.5015 -3548.5015 -69.476513 -125.46671 -103.52395 20.561123 -3548.5015 0 976700 -3548.5015 -3548.5015 1.4177657 1.5876941 1.4952012 1.1704018 -3548.5015 0 976800 -3548.5015 -3548.5015 -1.7350683 -3.702004 -0.79798398 -0.70521681 -3548.5015 0 976900 -3548.5015 -3548.5015 0.084760092 -0.31364611 0.49834957 0.069576817 -3548.5015 0 977000 -3548.5015 -3548.5015 -0.02657099 -0.027488911 -0.017123645 -0.035100415 -3548.5015 0 977100 -3548.5015 -3548.5015 -0.011116728 -0.013457954 -0.013648054 -0.0062441774 -3548.5015 0 977200 -3548.5015 -3548.5015 -6.1312904e-05 -0.00017960811 -0.00027411383 0.00026978323 -3548.5015 0 977300 -3548.5015 -3548.5015 -2.2230171e-07 -1.1347608e-07 -1.1897045e-07 -4.3445861e-07 -3548.5015 0 977316 -3548.5015 -3548.5015 -3.4618336e-07 -4.4480436e-07 3.2147532e-07 -9.1522102e-07 -3548.5015 0 Loop time of 1.74826 on 1 procs for 813 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 = -3548.50081331 -3548.50147384 -3548.50147384 Force two-norm initial, final = 1.9824 1.17796e-09 Force max component initial, final = 1.9165 9.723e-10 Final line search alpha, max atom move = 1 9.723e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 75.39 Neigh | 0.22307 | 0.22307 | 0.22307 | 0.0 | 12.76 Comm | 0.075711 | 0.075711 | 0.075711 | 0.0 | 4.33 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.05 Other | | 0.1305 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59489 ave 59489 max 59489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59489 Ave neighs/atom = 512.836 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977316 -3548.6405 -3548.6405 -737.49369 207.56298 -11.589731 -2408.4543 -3548.6405 0 977400 -3548.6417 -3548.6417 -12.874759 -14.136507 -17.823813 -6.6639584 -3548.6417 0 977500 -3548.6417 -3548.6417 1.1084865 1.9114622 2.8813791 -1.4673817 -3548.6417 0 977600 -3548.6417 -3548.6417 2.4621213 -4.5560222 4.1870734 7.7553127 -3548.6417 0 977700 -3548.6417 -3548.6417 -0.22741123 -0.23791694 0.23435695 -0.6786737 -3548.6417 0 977784 -3548.6417 -3548.6417 -0.4041913 -0.51719933 -0.41974714 -0.27562744 -3548.6417 0 Loop time of 0.92163 on 1 procs for 468 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 = -3548.64051633 -3548.64173822 -3548.64173822 Force two-norm initial, final = 2.65715 0.000778856 Force max component initial, final = 2.55873 0.000549447 Final line search alpha, max atom move = 1 0.000549447 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67307 | 0.67307 | 0.67307 | 0.0 | 73.03 Neigh | 0.1476 | 0.1476 | 0.1476 | 0.0 | 16.01 Comm | 0.03271 | 0.03271 | 0.03271 | 0.0 | 3.55 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.05 Other | | 0.0677 | | | 7.35 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 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 : 977784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977784 -3549.0159 -3549.0159 -1988.4421 557.39825 -118.28835 -6404.4361 -3549.0159 0 977800 -3549.0234 -3549.0234 -561.63609 -1623.0778 -102.70067 40.870149 -3549.0234 0 977900 -3549.0249 -3549.0249 -2.8883811 22.600566 -60.531594 29.265884 -3549.0249 0 978000 -3549.0249 -3549.0249 9.9715355 -5.4286897 27.788465 7.5548316 -3549.0249 0 978100 -3549.0249 -3549.0249 -0.88488891 -0.55004755 -0.2876284 -1.8169908 -3549.0249 0 978200 -3549.0249 -3549.0249 1.3781091 -0.37638506 4.3214413 0.18927104 -3549.0249 0 978300 -3549.0249 -3549.0249 0.11717482 0.3865317 0.017541303 -0.05254853 -3549.0249 0 978400 -3549.0249 -3549.0249 0.29918501 0.47765309 -0.34832923 0.76823117 -3549.0249 0 978500 -3549.0249 -3549.0249 0.012944088 0.0092278858 0.018198796 0.011405583 -3549.0249 0 978600 -3549.0249 -3549.0249 9.4973104e-05 4.0356678e-05 -9.5959413e-05 0.00034052205 -3549.0249 0 978700 -3549.0249 -3549.0249 -2.05118e-08 -8.4225436e-08 -4.394185e-07 4.6210854e-07 -3549.0249 0 978739 -3549.0249 -3549.0249 -4.7334547e-07 -2.4947668e-07 -7.3907376e-07 -4.3148596e-07 -3549.0249 0 Loop time of 2.24281 on 1 procs for 955 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 = -3549.01593628 -3549.02490586 -3549.02490586 Force two-norm initial, final = 7.07331 9.58007e-10 Force max component initial, final = 6.80377 7.8508e-10 Final line search alpha, max atom move = 1 7.8508e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6158 | 1.6158 | 1.6158 | 0.0 | 72.04 Neigh | 0.34835 | 0.34835 | 0.34835 | 0.0 | 15.53 Comm | 0.062482 | 0.062482 | 0.062482 | 0.0 | 2.79 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.05 Other | | 0.2149 | | | 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: 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 = 206 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 : 978739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978739 -3549.6362 -3549.6362 -3150.0718 893.46797 18.882092 -10362.565 -3549.6362 0 978800 -3549.6591 -3549.6591 48.372521 26.605339 -144.80505 263.31727 -3549.6591 0 978900 -3549.66 -3549.66 -12.082571 -11.54208 -43.300102 18.59447 -3549.66 0 979000 -3549.66 -3549.66 13.090458 16.633711 21.332304 1.3053594 -3549.66 0 979100 -3549.66 -3549.66 -0.22539627 -2.2385461 4.5636289 -3.0012716 -3549.66 0 979200 -3549.66 -3549.66 3.0149083 3.1517712 -2.293592 8.1865457 -3549.66 0 979300 -3549.66 -3549.66 -0.10771125 0.35401519 -0.30483992 -0.37230903 -3549.66 0 979400 -3549.66 -3549.66 -0.0037237946 -0.032527409 -0.034342109 0.055698135 -3549.66 0 979500 -3549.66 -3549.66 -0.0012775686 0.0039822452 0.0041769932 -0.011991944 -3549.66 0 979600 -3549.66 -3549.66 -1.3274668e-06 -4.2232805e-06 -2.2611951e-06 2.5020752e-06 -3549.66 0 979616 -3549.66 -3549.66 -7.7213412e-07 -8.6514294e-07 -5.898872e-07 -8.6137221e-07 -3549.66 0 Loop time of 2.5421 on 1 procs for 877 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 = -3549.63618908 -3549.66004829 -3549.66004829 Force two-norm initial, final = 11.4415 1.64742e-09 Force max component initial, final = 11.0075 9.18809e-10 Final line search alpha, max atom move = 1 9.18809e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8111 | 1.8111 | 1.8111 | 0.0 | 71.24 Neigh | 0.45399 | 0.45399 | 0.45399 | 0.0 | 17.86 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 3.96 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.04 Other | | 0.1751 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 979616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979616 -3550.5092 -3550.5092 -4552.4939 1061.1065 -243.78511 -14474.803 -3550.5092 0 979700 -3550.5554 -3550.5554 -251.14287 -694.18498 498.07504 -557.31867 -3550.5554 0 979800 -3550.5559 -3550.5559 -55.831685 -66.417909 -6.8261784 -94.250967 -3550.5559 0 979900 -3550.5559 -3550.5559 8.053231 40.94905 -112.63948 95.850127 -3550.5559 0 980000 -3550.5559 -3550.5559 0.075351021 0.095641648 0.10492781 0.0254836 -3550.5559 0 980100 -3550.5559 -3550.5559 0.052318122 0.092861308 0.0042546453 0.059838414 -3550.5559 0 980182 -3550.5559 -3550.5559 0.049372544 0.066922327 0.030905072 0.050290233 -3550.5559 0 Loop time of 1.28381 on 1 procs for 566 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 = -3550.50917397 -3550.55588015 -3550.55588015 Force two-norm initial, final = 15.9571 0.000157434 Force max component initial, final = 15.3729 7.10549e-05 Final line search alpha, max atom move = 1 7.10549e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89602 | 0.89602 | 0.89602 | 0.0 | 69.79 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 18.57 Comm | 0.047957 | 0.047957 | 0.047957 | 0.0 | 3.74 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.05 Other | | 0.1006 | | | 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: 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 = 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 : 980182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980182 -3551.6477 -3551.6477 -5690.4935 1354.7592 -126.4543 -18299.785 -3551.6477 0 980200 -3551.7123 -3551.7123 152.28438 19.031117 850.5062 -412.68417 -3551.7123 0 980300 -3551.7233 -3551.7233 -19.63275 -7.1215613 18.095295 -69.871983 -3551.7233 0 980400 -3551.7243 -3551.7243 -2.0837836 -9.6415946 -25.27551 28.665754 -3551.7243 0 980500 -3551.7243 -3551.7243 -10.413107 -7.0122725 -14.884035 -9.343015 -3551.7243 0 980600 -3551.7243 -3551.7243 0.56400898 -0.5689823 1.4575995 0.80340975 -3551.7243 0 980700 -3551.7243 -3551.7243 -0.24121886 0.20329947 -0.19272625 -0.73422981 -3551.7243 0 980800 -3551.7243 -3551.7243 0.00079938843 0.027355347 -0.010849511 -0.014107671 -3551.7243 0 980900 -3551.7243 -3551.7243 1.5602228e-05 -3.2996947e-05 4.4289842e-05 3.5513789e-05 -3551.7243 0 981000 -3551.7243 -3551.7243 4.7516827e-08 3.0616711e-07 -1.3020015e-08 -1.5059661e-07 -3551.7243 0 981037 -3551.7243 -3551.7243 -1.3120191e-08 -1.0793287e-08 -8.3256392e-08 5.4689106e-08 -3551.7243 0 Loop time of 2.15664 on 1 procs for 855 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 = -3551.6477163 -3551.72429897 -3551.72429897 Force two-norm initial, final = 20.1806 1.54842e-10 Force max component initial, final = 19.4302 8.8374e-11 Final line search alpha, max atom move = 1 8.8374e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4999 | 1.4999 | 1.4999 | 0.0 | 69.55 Neigh | 0.39331 | 0.39331 | 0.39331 | 0.0 | 18.24 Comm | 0.093606 | 0.093606 | 0.093606 | 0.0 | 4.34 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.04 Other | | 0.1687 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 981037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981037 -3553.0674 -3553.0674 -6950.1143 1368.1032 -45.000336 -22173.446 -3553.0674 0 981100 -3553.1787 -3553.1787 1217.7556 518.45287 1915.0074 1219.8065 -3553.1787 0 981200 -3553.1821 -3553.1821 2.7684896 63.214202 -157.76204 102.85331 -3553.1821 0 981300 -3553.1821 -3553.1821 7.9341633 3.8007337 19.381583 0.62017331 -3553.1821 0 981400 -3553.1821 -3553.1821 6.8430812 -22.807053 24.286917 19.049379 -3553.1821 0 981500 -3553.1821 -3553.1821 1.4323636 7.8304597 -0.8999776 -2.6333914 -3553.1821 0 981600 -3553.1821 -3553.1821 -0.009533727 -0.0068743095 -0.0085125764 -0.013214295 -3553.1821 0 981700 -3553.1821 -3553.1821 -2.6239817e-06 -5.5942651e-06 -3.3374848e-06 1.0598048e-06 -3553.1821 0 981761 -3553.1821 -3553.1821 5.154904e-07 4.0073282e-07 2.9255807e-07 8.5318033e-07 -3553.1821 0 Loop time of 1.99281 on 1 procs for 724 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 = -3553.06738532 -3553.18211756 -3553.18211756 Force two-norm initial, final = 24.4355 7.53131e-09 Force max component initial, final = 23.5356 1.63555e-09 Final line search alpha, max atom move = 1 1.63555e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 73.35 Neigh | 0.33446 | 0.33446 | 0.33446 | 0.0 | 16.78 Comm | 0.072667 | 0.072667 | 0.072667 | 0.0 | 3.65 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.04 Other | | 0.123 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 Neighbor list builds = 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 : 981761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981761 -3554.7846 -3554.7846 -8189.9824 1347.0665 -16.466015 -25900.548 -3554.7846 0 981800 -3554.9313 -3554.9313 9.8328545 -1075.8886 1298.5566 -193.16951 -3554.9313 0 981900 -3554.9448 -3554.9448 -173.83022 -275.15385 -184.81939 -61.517425 -3554.9448 0 982000 -3554.945 -3554.945 -18.590044 -2.5508722 -17.688849 -35.530412 -3554.945 0 982100 -3554.945 -3554.945 22.317327 63.750186 2.6168052 0.58499 -3554.945 0 982200 -3554.945 -3554.945 0.73904649 0.026356723 0.73903718 1.4517456 -3554.945 0 982300 -3554.945 -3554.945 0.6018923 1.0671618 0.23687916 0.50163597 -3554.945 0 982400 -3554.945 -3554.945 0.32921657 0.54302952 -0.0067029504 0.45132313 -3554.945 0 982500 -3554.945 -3554.945 0.073853753 0.11009137 0.049950151 0.061519733 -3554.945 0 982600 -3554.945 -3554.945 0.0058650966 0.013222941 0.0055849396 -0.0012125911 -3554.945 0 982700 -3554.945 -3554.945 -0.00049582364 -0.00033811588 -0.0003199815 -0.00082937355 -3554.945 0 982800 -3554.945 -3554.945 4.8412356e-05 0.00013689751 -0.00011639405 0.00012473361 -3554.945 0 982900 -3554.945 -3554.945 5.4406532e-08 1.9527778e-07 -1.671231e-08 -1.534587e-08 -3554.945 0 982910 -3554.945 -3554.945 5.8267489e-07 6.1209071e-08 9.1880797e-07 7.6800762e-07 -3554.945 0 Loop time of 3.94732 on 1 procs for 1149 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 = -3554.78460044 -3554.94501221 -3554.94501221 Force two-norm initial, final = 28.5383 1.3071e-09 Force max component initial, final = 27.4809 9.74472e-10 Final line search alpha, max atom move = 1 9.74472e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9158 | 2.9158 | 2.9158 | 0.0 | 73.87 Neigh | 0.53201 | 0.53201 | 0.53201 | 0.0 | 13.48 Comm | 0.16434 | 0.16434 | 0.16434 | 0.0 | 4.16 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.03 Other | | 0.3337 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 248 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982910 -3556.8124 -3556.8124 -9499.2546 1008.6972 19.615567 -29526.077 -3556.8124 0 983000 -3557.0209 -3557.0209 347.76806 1809.5726 -536.94782 -229.32063 -3557.0209 0 983100 -3557.0255 -3557.0255 18.083126 108.28493 -25.562984 -28.472573 -3557.0255 0 983200 -3557.0256 -3557.0256 60.126828 151.87719 -62.727305 91.230598 -3557.0256 0 983300 -3557.0256 -3557.0256 -2.814837 -8.5956129 -0.034908922 0.18601096 -3557.0256 0 983400 -3557.0256 -3557.0256 0.086395672 2.603324 0.53875118 -2.8828881 -3557.0256 0 983500 -3557.0256 -3557.0256 0.046962425 -0.21194269 0.2688397 0.083990264 -3557.0256 0 983600 -3557.0256 -3557.0256 0.0048039219 -0.046730663 0.056351873 0.0047905557 -3557.0256 0 983689 -3557.0256 -3557.0256 0.003051039 0.0073180029 -0.00083634381 0.0026714578 -3557.0256 0 Loop time of 3.11434 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 = -3556.81237428 -3557.0256091 -3557.0256091 Force two-norm initial, final = 32.5189 2.14383e-05 Force max component initial, final = 31.3133 7.75637e-06 Final line search alpha, max atom move = 1 7.75637e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0131 | 2.0131 | 2.0131 | 0.0 | 64.64 Neigh | 0.6605 | 0.6605 | 0.6605 | 0.0 | 21.21 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 3.79 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.03 Other | | 0.3216 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 316 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983689 -3559.1562 -3559.1562 -10809.427 466.34412 181.90832 -33076.532 -3559.1562 0 983700 -3559.3695 -3559.3695 -2647.1828 -9572.9401 -1125.7919 2757.1835 -3559.3695 0 983800 -3559.4246 -3559.4246 -511.62191 -198.83282 -268.20599 -1067.8269 -3559.4246 0 983900 -3559.4271 -3559.4271 15.380073 101.13576 14.829473 -69.825013 -3559.4271 0 984000 -3559.4271 -3559.4271 3.9832574 -34.890874 34.711145 12.129501 -3559.4271 0 984100 -3559.4271 -3559.4271 -5.2115461 32.352562 -31.63025 -16.35695 -3559.4271 0 984200 -3559.4271 -3559.4271 -0.080165223 -0.24126695 -0.11979671 0.12056799 -3559.4271 0 984300 -3559.4271 -3559.4271 0.20910575 0.23645048 0.77846763 -0.38760084 -3559.4271 0 984400 -3559.4271 -3559.4271 0.00010542877 0.00069791272 0.0012914077 -0.0016730341 -3559.4271 0 984500 -3559.4271 -3559.4271 2.6174935e-05 4.6966833e-05 6.3887344e-06 2.5169239e-05 -3559.4271 0 984600 -3559.4271 -3559.4271 6.7762853e-07 2.8596084e-06 -1.8916336e-06 1.0649109e-06 -3559.4271 0 984631 -3559.4271 -3559.4271 4.1675194e-08 1.4448491e-07 -1.0767336e-07 8.8214034e-08 -3559.4271 0 Loop time of 2.82791 on 1 procs for 942 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 = -3559.15618062 -3559.42713003 -3559.42713003 Force two-norm initial, final = 36.4082 5.31973e-10 Force max component initial, final = 35.0603 1.53048e-10 Final line search alpha, max atom move = 1 1.53048e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0475 | 2.0475 | 2.0475 | 0.0 | 72.40 Neigh | 0.4404 | 0.4404 | 0.4404 | 0.0 | 15.57 Comm | 0.12268 | 0.12268 | 0.12268 | 0.0 | 4.34 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.04 Other | | 0.216 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 318 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 : 984631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984631 -3561.8025 -3561.8025 -11766.317 -271.28773 467.25579 -35494.918 -3561.8025 0 984700 -3562.1177 -3562.1177 -326.46336 -864.1133 -29.764936 -85.511838 -3562.1177 0 984800 -3562.126 -3562.126 18.187694 29.225598 2.3307922 23.006692 -3562.126 0 984900 -3562.1261 -3562.1261 171.59943 39.360865 309.5552 165.88222 -3562.1261 0 985000 -3562.1261 -3562.1261 2.0727556 3.0469429 1.3885055 1.7828184 -3562.1261 0 985004 -3562.1261 -3562.1261 0.31708094 0.2085091 -0.38839995 1.1311337 -3562.1261 0 Loop time of 1.43992 on 1 procs for 373 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 = -3561.80252277 -3562.12611922 -3562.12611922 Force two-norm initial, final = 39.1138 0.00162409 Force max component initial, final = 37.6018 0.00119833 Final line search alpha, max atom move = 1 0.00119833 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80076 | 0.80076 | 0.80076 | 0.0 | 55.61 Neigh | 0.50251 | 0.50251 | 0.50251 | 0.0 | 34.90 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 2.54 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.03 Other | | 0.09965 | | | 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: 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 = 266 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985004 -3564.6915 -3564.6915 -12584.628 -1488.4675 897.80518 -37163.221 -3564.6915 0 985100 -3565.0532 -3565.0532 0.66798197 5.4794413 141.73097 -145.20647 -3565.0532 0 985200 -3565.0546 -3565.0546 46.737538 1.7084176 169.01838 -30.514184 -3565.0546 0 985300 -3565.0547 -3565.0547 -15.216308 -15.142583 -18.478887 -12.027453 -3565.0547 0 985400 -3565.0547 -3565.0547 -18.674575 -26.969804 -10.315893 -18.738029 -3565.0547 0 985500 -3565.0547 -3565.0547 0.89261824 0.68183365 0.32594836 1.6700727 -3565.0547 0 985600 -3565.0547 -3565.0547 -0.39916758 0.014428681 -0.75562967 -0.45630176 -3565.0547 0 985700 -3565.0547 -3565.0547 -0.16836219 -0.24519072 -0.024927222 -0.23496861 -3565.0547 0 985800 -3565.0547 -3565.0547 -0.0010566954 0.0011137191 -0.01016566 0.0058818548 -3565.0547 0 985900 -3565.0547 -3565.0547 0.0011471693 -0.0024669051 0.00044047524 0.0054679379 -3565.0547 0 986000 -3565.0547 -3565.0547 0.00053381647 -0.0028127694 -0.0028175114 0.0072317302 -3565.0547 0 986100 -3565.0547 -3565.0547 -4.2408642e-05 1.4316016e-05 7.5249267e-05 -0.00021679121 -3565.0547 0 986200 -3565.0547 -3565.0547 5.1400634e-08 2.5208423e-07 1.6821472e-08 -1.147038e-07 -3565.0547 0 986241 -3565.0547 -3565.0547 8.1798231e-08 9.2314168e-08 5.555287e-08 9.7527657e-08 -3565.0547 0 Loop time of 3.98167 on 1 procs for 1237 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 = -3564.69153437 -3565.05471772 -3565.05471772 Force two-norm initial, final = 41.0142 2.10449e-10 Force max component initial, final = 39.3449 1.0326e-10 Final line search alpha, max atom move = 1 1.0326e-10 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9013 | 2.9013 | 2.9013 | 0.0 | 72.87 Neigh | 0.58372 | 0.58372 | 0.58372 | 0.0 | 14.66 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 2.60 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.03 Other | | 0.3915 | | | 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: 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 = 249 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986241 -3567.7024 -3567.7024 -12920.523 -2948.0521 1510.1699 -37323.688 -3567.7024 0 986300 -3568.0604 -3568.0604 -3020.3321 -2765.5905 -4759.8445 -1535.5612 -3568.0604 0 986400 -3568.073 -3568.073 -91.33873 -192.37733 32.407847 -114.04671 -3568.073 0 986500 -3568.0732 -3568.0732 86.895424 39.06209 158.53538 63.088802 -3568.0732 0 986600 -3568.0733 -3568.0733 -3.4453516 37.30639 -22.541431 -25.101014 -3568.0733 0 986700 -3568.0733 -3568.0733 -0.32619646 -0.68507674 -0.65657093 0.36305829 -3568.0733 0 986800 -3568.0733 -3568.0733 -0.027400675 -0.026096132 -0.027853762 -0.028252131 -3568.0733 0 986823 -3568.0733 -3568.0733 0.053576535 0.082310391 0.017739186 0.060680027 -3568.0733 0 Loop time of 1.67877 on 1 procs for 582 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 = -3567.70237703 -3568.07327956 -3568.07327956 Force two-norm initial, final = 41.3121 0.000113731 Force max component initial, final = 39.4896 8.70227e-05 Final line search alpha, max atom move = 1 8.70227e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.105 | 1.105 | 1.105 | 0.0 | 65.82 Neigh | 0.38984 | 0.38984 | 0.38984 | 0.0 | 23.22 Comm | 0.066349 | 0.066349 | 0.066349 | 0.0 | 3.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.1168 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 986823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986823 -3570.6161 -3570.6161 -12100.654 -4760.2212 2900.7765 -34442.519 -3570.6161 0 986900 -3570.933 -3570.933 -1047.7582 -736.79333 -1940.1773 -466.30413 -3570.933 0 987000 -3570.9411 -3570.9411 -514.91779 -243.20954 -956.26478 -345.27905 -3570.9411 0 987100 -3570.9413 -3570.9413 -11.715094 -20.255728 -18.467111 3.5775583 -3570.9413 0 987200 -3570.9413 -3570.9413 -3.3807124 -14.826548 14.267622 -9.5832112 -3570.9413 0 987300 -3570.9413 -3570.9413 1.0029755 0.16716267 0.52558046 2.3161834 -3570.9413 0 987400 -3570.9414 -3570.9414 0.044924159 -0.26931055 0.60295926 -0.19887624 -3570.9414 0 987500 -3570.9414 -3570.9414 0.53856036 1.3389028 0.48353759 -0.2067593 -3570.9414 0 987600 -3570.9414 -3570.9414 0.0033698251 -8.9972326e-05 0.0022657323 0.0079337152 -3570.9414 0 987700 -3570.9414 -3570.9414 -1.2111151e-06 -1.3782774e-06 -1.5566773e-06 -6.9839051e-07 -3570.9414 0 987800 -3570.9414 -3570.9414 7.9995759e-08 1.5436024e-07 -2.9043305e-07 3.7606008e-07 -3570.9414 0 987817 -3570.9414 -3570.9414 -6.493833e-08 -6.6317151e-08 1.2493085e-08 -1.4099092e-07 -3570.9414 0 Loop time of 3.21813 on 1 procs for 994 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 = -3570.61610989 -3570.94135003 -3570.94135003 Force two-norm initial, final = 38.4926 2.14519e-10 Force max component initial, final = 36.4186 1.49098e-10 Final line search alpha, max atom move = 1 1.49098e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3763 | 2.3763 | 2.3763 | 0.0 | 73.84 Neigh | 0.42961 | 0.42961 | 0.42961 | 0.0 | 13.35 Comm | 0.11768 | 0.11768 | 0.11768 | 0.0 | 3.66 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.03 Other | | 0.2933 | | | 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: 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 = 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 : 987817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987817 -3573.1107 -3573.1107 -10432.76 -6812.583 4364.8555 -28850.552 -3573.1107 0 987900 -3573.3294 -3573.3294 344.30405 663.50395 342.68801 26.720206 -3573.3294 0 988000 -3573.3338 -3573.3338 30.287375 -24.532256 16.573774 98.820608 -3573.3338 0 988100 -3573.3338 -3573.3338 -10.59978 -1.4217258 18.120402 -48.498015 -3573.3338 0 988200 -3573.3338 -3573.3338 -7.4353281 -21.512535 3.5643384 -4.357788 -3573.3338 0 988300 -3573.3338 -3573.3338 4.3824972 7.244741 9.1987461 -3.2959956 -3573.3338 0 988400 -3573.3338 -3573.3338 -0.063331856 0.47447169 0.62151414 -1.2859814 -3573.3338 0 988500 -3573.3338 -3573.3338 0.42546759 0.073505199 0.43530022 0.76759735 -3573.3338 0 988600 -3573.3338 -3573.3338 0.0070171545 0.010876855 0.0019383444 0.008236264 -3573.3338 0 988700 -3573.3338 -3573.3338 0.0035916893 0.0056853745 0.0037851196 0.0013045739 -3573.3338 0 988800 -3573.3338 -3573.3338 7.0327076e-06 -0.00014619277 3.7752143e-05 0.00012953875 -3573.3338 0 988819 -3573.3338 -3573.3338 -9.11889e-06 -6.1665022e-05 -1.0147038e-05 4.4455391e-05 -3573.3338 0 Loop time of 3.68466 on 1 procs for 1002 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 = -3573.11070842 -3573.33383964 -3573.33383964 Force two-norm initial, final = 32.9858 8.3058e-08 Force max component initial, final = 30.4886 6.5138e-08 Final line search alpha, max atom move = 1 6.5138e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4225 | 2.4225 | 2.4225 | 0.0 | 65.74 Neigh | 0.76481 | 0.76481 | 0.76481 | 0.0 | 20.76 Comm | 0.18614 | 0.18614 | 0.18614 | 0.0 | 5.05 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.03 Other | | 0.3099 | | | 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: 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 = 332 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 : 988819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988819 -3574.8244 -3574.8244 -7343.3433 -8990.8102 6373.3196 -19412.539 -3574.8244 0 988900 -3574.923 -3574.923 631.73107 -612.18018 -447.92224 2955.2956 -3574.923 0 989000 -3574.9242 -3574.9242 78.71911 280.00978 -108.12649 64.274049 -3574.9242 0 989100 -3574.9242 -3574.9242 4.6565038 4.8689095 4.7504164 4.3501855 -3574.9242 0 989200 -3574.9242 -3574.9242 -16.788535 -32.767909 -20.950642 3.3529465 -3574.9242 0 989300 -3574.9242 -3574.9242 4.4256511 15.333481 1.3175245 -3.3740522 -3574.9242 0 989400 -3574.9242 -3574.9242 0.068181395 0.070696187 0.037283956 0.096564042 -3574.9242 0 989500 -3574.9242 -3574.9242 -0.010349095 0.0051488405 0.089987318 -0.12618344 -3574.9242 0 989510 -3574.9242 -3574.9242 0.053741028 0.08783707 0.01143894 0.061947074 -3574.9242 0 Loop time of 2.00304 on 1 procs for 691 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 = -3574.82442623 -3574.92424546 -3574.92424546 Force two-norm initial, final = 24.3979 0.000114623 Force max component initial, final = 20.5056 9.27691e-05 Final line search alpha, max atom move = 1 9.27691e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 63.19 Neigh | 0.50182 | 0.50182 | 0.50182 | 0.0 | 25.05 Comm | 0.089836 | 0.089836 | 0.089836 | 0.0 | 4.48 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.03 Other | | 0.1448 | | | 7.23 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: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 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 : 989510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989510 -3575.5211 -3575.5211 -2778.4285 -9277.7308 8372.8661 -7430.4209 -3575.5211 0 989600 -3575.5376 -3575.5376 -61.804061 -90.234303 -37.25512 -57.922759 -3575.5376 0 989700 -3575.5377 -3575.5377 10.103757 11.807353 29.210255 -10.706338 -3575.5377 0 989800 -3575.5377 -3575.5377 40.906593 14.938954 61.626124 46.154699 -3575.5377 0 989900 -3575.5377 -3575.5377 1.3953509 -13.760845 0.91099106 17.035907 -3575.5377 0 990000 -3575.5377 -3575.5377 -0.33877745 -0.076250154 0.15971166 -1.0997939 -3575.5377 0 990100 -3575.5377 -3575.5377 0.0029277733 0.0018967564 0.0021561611 0.0047304024 -3575.5377 0 990200 -3575.5377 -3575.5377 -0.00047947436 -0.00091617208 0.0003644003 -0.00088665129 -3575.5377 0 990300 -3575.5377 -3575.5377 -2.886928e-06 -1.4930819e-06 -4.7284203e-06 -2.4392819e-06 -3575.5377 0 990336 -3575.5377 -3575.5377 -1.0597367e-08 -1.06563e-08 5.0399698e-08 -7.1535499e-08 -3575.5377 0 Loop time of 1.74148 on 1 procs for 826 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 = -3575.52107808 -3575.53773587 -3575.53773587 Force two-norm initial, final = 15.55 1.16993e-10 Force max component initial, final = 9.7973 7.55443e-11 Final line search alpha, max atom move = 1 7.55443e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2954 | 1.2954 | 1.2954 | 0.0 | 74.39 Neigh | 0.22811 | 0.22811 | 0.22811 | 0.0 | 13.10 Comm | 0.073196 | 0.073196 | 0.073196 | 0.0 | 4.20 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.05 Other | | 0.1437 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 990336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990336 -3575.2514 -3575.2514 1320.8332 -9227.9025 9610.8094 3579.5928 -3575.2514 0 990400 -3575.2571 -3575.2571 -270.79052 -286.40377 -306.06005 -219.90773 -3575.2571 0 990500 -3575.2572 -3575.2572 -10.351283 -37.257693 3.5844305 2.6194151 -3575.2572 0 990600 -3575.2572 -3575.2572 -0.96891129 -1.7466904 -0.94634239 -0.21370104 -3575.2572 0 990700 -3575.2572 -3575.2572 -0.0064086936 0.021617396 -0.04156038 0.00071690375 -3575.2572 0 990751 -3575.2572 -3575.2572 0.0030875273 0.0065412574 -0.012516317 0.015237642 -3575.2572 0 Loop time of 0.841772 on 1 procs for 415 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 = -3575.25141718 -3575.25722041 -3575.25722041 Force two-norm initial, final = 14.6159 2.58999e-05 Force max component initial, final = 10.148 1.6089e-05 Final line search alpha, max atom move = 1 1.6089e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58914 | 0.58914 | 0.58914 | 0.0 | 69.99 Neigh | 0.15255 | 0.15255 | 0.15255 | 0.0 | 18.12 Comm | 0.030799 | 0.030799 | 0.030799 | 0.0 | 3.66 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.06874 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60098 ave 60098 max 60098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60098 Ave neighs/atom = 518.086 Neighbor list builds = 130 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 : 990751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990751 -3574.326 -3574.326 4364.2678 -8345.8456 9883.2275 11555.422 -3574.326 0 990800 -3574.3586 -3574.3586 -951.90607 96.79686 -2460.1212 -492.39381 -3574.3586 0 990900 -3574.3602 -3574.3602 -192.61585 -140.36011 -467.77497 30.287521 -3574.3602 0 991000 -3574.3602 -3574.3602 -11.521994 -4.3536929 -14.17355 -16.03874 -3574.3602 0 991100 -3574.3602 -3574.3602 0.85478168 0.37110547 -6.4496233 8.6428629 -3574.3602 0 991200 -3574.3602 -3574.3602 0.089095088 0.24480902 0.25510784 -0.2326316 -3574.3602 0 991300 -3574.3602 -3574.3602 -1.0684081 -0.56726664 -1.416053 -1.2219045 -3574.3602 0 991400 -3574.3602 -3574.3602 0.12655051 0.12158033 0.19437106 0.063700125 -3574.3602 0 991500 -3574.3602 -3574.3602 -0.0026073573 -0.0070952469 0.0034680025 -0.0041948275 -3574.3602 0 991600 -3574.3602 -3574.3602 -1.9809753e-06 1.2521868e-05 -1.743343e-05 -1.0313637e-06 -3574.3602 0 991680 -3574.3602 -3574.3602 -1.620383e-08 -1.6714442e-08 -6.719867e-09 -2.5177183e-08 -3574.3602 0 Loop time of 1.90537 on 1 procs for 929 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 = -3574.32596341 -3574.36022156 -3574.36022156 Force two-norm initial, final = 18.7136 9.91996e-11 Force max component initial, final = 12.2019 2.89566e-11 Final line search alpha, max atom move = 1 2.89566e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4053 | 1.4053 | 1.4053 | 0.0 | 73.76 Neigh | 0.25283 | 0.25283 | 0.25283 | 0.0 | 13.27 Comm | 0.06903 | 0.06903 | 0.06903 | 0.0 | 3.62 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Other | | 0.177 | | | 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: 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 = 234 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 : 991680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991680 -3573.11 -3573.11 6208.9851 -6776.9235 9420.1833 15983.696 -3573.11 0 991700 -3573.1602 -3573.1602 40.030547 283.71506 542.85236 -706.47577 -3573.1602 0 991800 -3573.1689 -3573.1689 -687.46354 -1292.2976 137.72255 -907.81557 -3573.1689 0 991900 -3573.1696 -3573.1696 -35.083893 -40.867684 -28.631151 -35.752846 -3573.1696 0 992000 -3573.1696 -3573.1696 2.0138527 -37.316746 37.110585 6.2477192 -3573.1696 0 992100 -3573.1696 -3573.1696 -2.5907174 -1.9354647 -1.945414 -3.8912736 -3573.1696 0 992200 -3573.1696 -3573.1696 -0.16688525 0.21168227 -0.16172705 -0.55061097 -3573.1696 0 992300 -3573.1696 -3573.1696 -0.32331317 -0.78973593 0.12751336 -0.30771692 -3573.1696 0 992400 -3573.1696 -3573.1696 -0.054466505 -0.051649655 -0.04790518 -0.063844679 -3573.1696 0 992500 -3573.1696 -3573.1696 0.0012561502 0.0010402401 0.0010367821 0.0016914285 -3573.1696 0 992600 -3573.1696 -3573.1696 6.1774512e-07 1.0390533e-06 1.1322396e-06 -3.1805747e-07 -3573.1696 0 992675 -3573.1696 -3573.1696 -1.2043834e-07 -1.383387e-07 -1.2539368e-07 -9.7582655e-08 -3573.1696 0 Loop time of 2.26811 on 1 procs for 995 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 = -3573.10999248 -3573.16958304 -3573.16958304 Force two-norm initial, final = 21.494 2.85426e-10 Force max component initial, final = 16.8805 1.46162e-10 Final line search alpha, max atom move = 1 1.46162e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6091 | 1.6091 | 1.6091 | 0.0 | 70.94 Neigh | 0.40144 | 0.40144 | 0.40144 | 0.0 | 17.70 Comm | 0.073801 | 0.073801 | 0.073801 | 0.0 | 3.25 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.05 Other | | 0.1823 | | | 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: 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 = 254 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 : 992675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992675 -3571.8768 -3571.8768 6499.0348 -5624.6312 8145.6768 16976.059 -3571.8768 0 992700 -3571.9332 -3571.9332 796.91445 3344.3847 -1076.8881 123.24675 -3571.9332 0 992800 -3571.9407 -3571.9407 339.77209 406.18237 289.36158 323.77231 -3571.9407 0 992900 -3571.9409 -3571.9409 35.924444 46.433839 51.943694 9.3957994 -3571.9409 0 993000 -3571.941 -3571.941 3.6016139 0.77765664 4.4591789 5.5680062 -3571.941 0 993100 -3571.941 -3571.941 -0.98932921 -1.068745 0.41991129 -2.319154 -3571.941 0 993200 -3571.941 -3571.941 0.0063179951 0.10802004 -0.057843682 -0.031222375 -3571.941 0 993300 -3571.941 -3571.941 0.0091245757 0.040731546 -0.070739129 0.05738131 -3571.941 0 993341 -3571.941 -3571.941 -0.01770787 -0.0086132014 -0.045281559 0.00077115055 -3571.941 0 Loop time of 1.41632 on 1 procs for 666 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 = -3571.87681418 -3571.94095621 -3571.94095621 Force two-norm initial, final = 21.444 5.36665e-05 Force max component initial, final = 17.9326 4.78398e-05 Final line search alpha, max atom move = 1 4.78398e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99543 | 0.99543 | 0.99543 | 0.0 | 70.28 Neigh | 0.24758 | 0.24758 | 0.24758 | 0.0 | 17.48 Comm | 0.061604 | 0.061604 | 0.061604 | 0.0 | 4.35 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.1107 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993341 -3570.7908 -3570.7908 5521.1217 -4471.1909 6367.5065 14667.049 -3570.7908 0 993400 -3570.8397 -3570.8397 101.14117 -186.59299 202.463 287.5535 -3570.8397 0 993500 -3570.8408 -3570.8408 -66.009009 -86.159542 -34.18713 -77.680356 -3570.8408 0 993600 -3570.8409 -3570.8409 -16.683431 -28.724822 -43.336978 22.011508 -3570.8409 0 993700 -3570.8409 -3570.8409 1.3570621 0.59450951 5.7053556 -2.2286789 -3570.8409 0 993800 -3570.8409 -3570.8409 1.2560128 1.6661479 1.5530545 0.54883591 -3570.8409 0 993900 -3570.8409 -3570.8409 0.16663954 0.11363816 0.17443815 0.2118423 -3570.8409 0 994000 -3570.8409 -3570.8409 -0.033761856 -0.1824843 -0.010621471 0.091820204 -3570.8409 0 994100 -3570.8409 -3570.8409 0.020926166 0.027528396 0.018988708 0.016261394 -3570.8409 0 994200 -3570.8409 -3570.8409 1.0289936e-05 4.3790114e-05 2.2035421e-05 -3.4955727e-05 -3570.8409 0 994300 -3570.8409 -3570.8409 1.2459642e-05 7.3820751e-06 1.5770463e-05 1.4226389e-05 -3570.8409 0 994400 -3570.8409 -3570.8409 2.2221562e-06 2.6548448e-06 2.8667819e-06 1.1448418e-06 -3570.8409 0 994453 -3570.8409 -3570.8409 3.2505519e-08 6.041032e-08 -3.158429e-08 6.8690526e-08 -3570.8409 0 Loop time of 2.37648 on 1 procs for 1112 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 = -3570.79075943 -3570.84086224 -3570.84086224 Force two-norm initial, final = 18.1854 1.26633e-10 Force max component initial, final = 15.4972 7.25754e-11 Final line search alpha, max atom move = 1 7.25754e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6676 | 1.6676 | 1.6676 | 0.0 | 70.17 Neigh | 0.40932 | 0.40932 | 0.40932 | 0.0 | 17.22 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 4.31 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.05 Other | | 0.1957 | | | 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: 59837 ave 59837 max 59837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59837 Ave neighs/atom = 515.836 Neighbor list builds = 258 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 : 994453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994453 -3569.934 -3569.934 4386.234 -3212.5646 4709.9068 11661.36 -3569.934 0 994500 -3569.964 -3569.964 -1077.4215 -485.61566 -940.43802 -1806.2108 -3569.964 0 994600 -3569.9657 -3569.9657 12.848933 -0.51492462 21.989271 17.072452 -3569.9657 0 994700 -3569.9657 -3569.9657 -39.386405 -64.805793 -65.879313 12.52589 -3569.9657 0 994800 -3569.9657 -3569.9657 -4.6651458 -16.495386 0.03013957 2.4698094 -3569.9657 0 994900 -3569.9657 -3569.9657 -1.4397017 -3.3858524 -2.6303378 1.697085 -3569.9657 0 994956 -3569.9657 -3569.9657 -0.74134532 -0.16142731 -1.2796044 -0.78300421 -3569.9657 0 Loop time of 1.43185 on 1 procs for 503 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 = -3569.93397942 -3569.96569493 -3569.96569493 Force two-norm initial, final = 14.2312 0.00161644 Force max component initial, final = 12.3239 0.00135249 Final line search alpha, max atom move = 1 0.00135249 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88068 | 0.88068 | 0.88068 | 0.0 | 61.51 Neigh | 0.34734 | 0.34734 | 0.34734 | 0.0 | 24.26 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 3.33 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.04 Other | | 0.1554 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994956 -3569.3582 -3569.3582 3101.5506 -1940.5809 3179.2438 8065.9891 -3569.3582 0 995000 -3569.3724 -3569.3724 -905.93225 107.51029 -678.09507 -2147.212 -3569.3724 0 995100 -3569.373 -3569.373 -37.312596 -33.852117 -29.576982 -48.508689 -3569.373 0 995200 -3569.373 -3569.373 -2.0826626 -0.63992298 2.6469946 -8.2550595 -3569.373 0 995300 -3569.373 -3569.373 -1.5934575 -0.049138191 -2.0689918 -2.6622424 -3569.373 0 995400 -3569.373 -3569.373 -0.043033927 -0.62413282 0.95163458 -0.45660354 -3569.373 0 995500 -3569.373 -3569.373 -0.56490778 -0.17051881 -1.2382894 -0.28591515 -3569.373 0 995600 -3569.373 -3569.373 -0.1112204 -0.29526528 -0.12493093 0.086535007 -3569.373 0 995682 -3569.373 -3569.373 -0.019604825 -0.025406656 -0.012992146 -0.020415673 -3569.373 0 Loop time of 1.58629 on 1 procs for 726 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 = -3569.35816115 -3569.37303151 -3569.37303151 Force two-norm initial, final = 9.73397 4.71714e-05 Force max component initial, final = 8.52574 2.6859e-05 Final line search alpha, max atom move = 1 2.6859e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 70.33 Neigh | 0.25795 | 0.25795 | 0.25795 | 0.0 | 16.26 Comm | 0.059112 | 0.059112 | 0.059112 | 0.0 | 3.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.1527 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 995682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995682 -3569.0861 -3569.0861 1366.195 -1057.3885 1402.1258 3753.8478 -3569.0861 0 995700 -3569.0891 -3569.0891 162.67311 275.29741 40.581137 172.14078 -3569.0891 0 995800 -3569.0895 -3569.0895 -16.2111 -19.120716 -22.509797 -7.0027857 -3569.0895 0 995900 -3569.0895 -3569.0895 -3.2784318 -7.4939328 -7.9639718 5.6226091 -3569.0895 0 996000 -3569.0895 -3569.0895 0.24795064 -0.72983387 3.6639458 -2.1902601 -3569.0895 0 996100 -3569.0895 -3569.0895 -0.13646214 -0.0098019057 0.10162365 -0.50120816 -3569.0895 0 996200 -3569.0895 -3569.0895 -0.0060495863 -0.02369144 0.053320748 -0.047778067 -3569.0895 0 996300 -3569.0895 -3569.0895 -9.3262852e-05 0.0051204604 -0.0036472105 -0.0017530384 -3569.0895 0 996400 -3569.0895 -3569.0895 4.5636994e-05 0.0012582387 -0.0015748522 0.00045352448 -3569.0895 0 996500 -3569.0895 -3569.0895 -2.3274448e-06 -4.5739122e-06 -4.1952582e-06 1.786836e-06 -3569.0895 0 996600 -3569.0895 -3569.0895 2.8331351e-08 -5.7809184e-08 -5.1427581e-08 1.9423082e-07 -3569.0895 0 996611 -3569.0895 -3569.0895 -1.7166191e-08 -1.9201523e-07 -1.2752581e-08 1.5326924e-07 -3569.0895 0 Loop time of 1.89559 on 1 procs for 929 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 = -3569.08608259 -3569.08947405 -3569.08947405 Force two-norm initial, final = 4.54876 3.12803e-10 Force max component initial, final = 3.9683 2.03e-10 Final line search alpha, max atom move = 1 2.03e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 77.71 Neigh | 0.18072 | 0.18072 | 0.18072 | 0.0 | 9.53 Comm | 0.067972 | 0.067972 | 0.067972 | 0.0 | 3.59 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.05 Other | | 0.1725 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 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 : 996611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996611 -3569.1237 -3569.1237 -200.20221 -6.8481789 -167.69641 -426.06204 -3569.1237 0 996700 -3569.1238 -3569.1238 19.041154 17.067794 25.048965 15.006703 -3569.1238 0 996800 -3569.1238 -3569.1238 -0.50780482 0.39403546 -0.81310262 -1.1043473 -3569.1238 0 996900 -3569.1238 -3569.1238 0.12616818 -0.053550983 0.74030094 -0.30824542 -3569.1238 0 997000 -3569.1238 -3569.1238 0.0091713858 -0.0010894417 0.016921307 0.011682292 -3569.1238 0 997100 -3569.1238 -3569.1238 0.0043675863 -6.4634579e-05 -0.002578415 0.015745809 -3569.1238 0 997200 -3569.1238 -3569.1238 0.0012767139 0.0030682386 0.0054227757 -0.0046608726 -3569.1238 0 997300 -3569.1238 -3569.1238 0.00042961823 0.00045299981 0.00037831492 0.00045753996 -3569.1238 0 997400 -3569.1238 -3569.1238 -2.556232e-06 -1.6446839e-05 8.0850257e-06 6.9311745e-07 -3569.1238 0 997445 -3569.1238 -3569.1238 -2.7061329e-07 -3.1541942e-07 -1.8243399e-07 -3.1398646e-07 -3569.1238 0 Loop time of 1.89754 on 1 procs for 834 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 = -3569.12373291 -3569.12376968 -3569.12376968 Force two-norm initial, final = 0.498727 5.91188e-10 Force max component initial, final = 0.450427 3.33454e-10 Final line search alpha, max atom move = 1 3.33454e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6187 | 1.6187 | 1.6187 | 0.0 | 85.31 Neigh | 0.057275 | 0.057275 | 0.057275 | 0.0 | 3.02 Comm | 0.055458 | 0.055458 | 0.055458 | 0.0 | 2.92 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.05 Other | | 0.1649 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997445 -3569.4698 -3569.4698 -1751.8246 1025.4719 -1705.2872 -4575.6586 -3569.4698 0 997500 -3569.4744 -3569.4744 -171.93214 -341.69321 -169.59255 -4.510671 -3569.4744 0 997600 -3569.4747 -3569.4747 -6.4057701 -6.8019584 -16.187003 3.7716513 -3569.4747 0 997700 -3569.4747 -3569.4747 2.5202116 -6.0827774 8.2996004 5.3438117 -3569.4747 0 997800 -3569.4747 -3569.4747 -1.3586815 -3.4949083 -0.51296343 -0.068172622 -3569.4747 0 997900 -3569.4747 -3569.4747 -0.11209935 -1.4166005 1.0211437 0.059158735 -3569.4747 0 998000 -3569.4747 -3569.4747 0.7347679 1.2992191 0.42731354 0.47777101 -3569.4747 0 998072 -3569.4747 -3569.4747 0.35614326 0.4190305 0.12493707 0.52446222 -3569.4747 0 Loop time of 1.20391 on 1 procs for 627 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 = -3569.46978982 -3569.47468266 -3569.47468266 Force two-norm initial, final = 5.46472 0.000768995 Force max component initial, final = 4.83728 0.000554455 Final line search alpha, max atom move = 1 0.000554455 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84844 | 0.84844 | 0.84844 | 0.0 | 70.47 Neigh | 0.20172 | 0.20172 | 0.20172 | 0.0 | 16.76 Comm | 0.046924 | 0.046924 | 0.046924 | 0.0 | 3.90 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.106 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 184 Dangerous builds = 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 : 998072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998072 -3570.1142 -3570.1142 -3119.1117 2201.4298 -3203.4602 -8355.3047 -3570.1142 0 998100 -3570.1294 -3570.1294 -61.104591 -126.46587 8.1376151 -64.985522 -3570.1294 0 998200 -3570.131 -3570.131 -97.454985 -168.61462 26.026177 -149.77651 -3570.131 0 998300 -3570.1311 -3570.1311 12.647475 6.774934 20.893718 10.273771 -3570.1311 0 998400 -3570.1311 -3570.1311 8.8878885 2.5568038 6.5463279 17.560534 -3570.1311 0 998500 -3570.1311 -3570.1311 0.20007582 0.18727067 0.12885095 0.28410585 -3570.1311 0 998596 -3570.1311 -3570.1311 0.24785828 0.29520768 0.34137284 0.10699434 -3570.1311 0 Loop time of 1.09301 on 1 procs for 524 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 = -3570.11417637 -3570.13110367 -3570.13110367 Force two-norm initial, final = 10.0943 0.000592703 Force max component initial, final = 8.83241 0.000360828 Final line search alpha, max atom move = 1 0.000360828 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7061 | 0.7061 | 0.7061 | 0.0 | 64.60 Neigh | 0.25183 | 0.25183 | 0.25183 | 0.0 | 23.04 Comm | 0.044586 | 0.044586 | 0.044586 | 0.0 | 4.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.08981 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 222 Dangerous builds = 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 : 998596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998596 -3571.0299 -3571.0299 -4273.4506 3314.7329 -4635.1616 -11499.923 -3571.0299 0 998600 -3571.0456 -3571.0456 -3063.3606 3532.6508 3558.9302 -16281.663 -3571.0456 0 998700 -3571.0632 -3571.0632 -174.92872 -120.86787 110.82463 -514.74291 -3571.0632 0 998800 -3571.0633 -3571.0633 -31.772158 -31.516679 -82.896644 19.096848 -3571.0633 0 998900 -3571.0633 -3571.0633 3.5027331 -5.8419293 23.134881 -6.7847525 -3571.0633 0 999000 -3571.0633 -3571.0633 0.7264285 -1.6295484 3.4733154 0.33551848 -3571.0633 0 999100 -3571.0633 -3571.0633 0.010109311 0.38567062 0.16570585 -0.52104853 -3571.0633 0 999155 -3571.0633 -3571.0633 0.49371203 0.20756152 0.36933748 0.90423709 -3571.0633 0 Loop time of 1.34505 on 1 procs for 559 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 = -3571.02986172 -3571.06327819 -3571.06327819 Force two-norm initial, final = 14.0637 0.00133132 Force max component initial, final = 12.155 0.00095578 Final line search alpha, max atom move = 1 0.00095578 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85917 | 0.85917 | 0.85917 | 0.0 | 63.88 Neigh | 0.32623 | 0.32623 | 0.32623 | 0.0 | 24.25 Comm | 0.052078 | 0.052078 | 0.052078 | 0.0 | 3.87 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.05 Other | | 0.1068 | | | 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: 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 = 284 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999155 -3572.1571 -3572.1571 -5242.013 4295.0331 -6061.1883 -13959.884 -3572.1571 0 999200 -3572.205 -3572.205 -254.73083 -123.66607 -266.48469 -374.04172 -3572.205 0 999300 -3572.2072 -3572.2072 37.404792 74.302606 4.2862014 33.625568 -3572.2072 0 999400 -3572.2072 -3572.2072 -6.4773947 -8.4650438 -9.1502577 -1.8168824 -3572.2072 0 999500 -3572.2072 -3572.2072 -3.3169671 -3.2887437 -4.5704532 -2.0917044 -3572.2072 0 999600 -3572.2072 -3572.2072 0.21560025 0.31810682 0.17101891 0.15767501 -3572.2072 0 999700 -3572.2072 -3572.2072 -0.0025790099 -0.02132251 -0.027951681 0.041537162 -3572.2072 0 999800 -3572.2072 -3572.2072 0.0049067148 -0.011917151 0.0021454494 0.024491847 -3572.2072 0 999900 -3572.2072 -3572.2072 -8.8511781e-05 7.674795e-05 -0.00029198672 -5.0296569e-05 -3572.2072 0 999963 -3572.2072 -3572.2072 1.0843645e-07 4.2791225e-08 6.8241918e-08 2.1427622e-07 -3572.2072 0 Loop time of 1.98477 on 1 procs for 808 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 = -3572.15706177 -3572.20724548 -3572.20724548 Force two-norm initial, final = 17.3122 8.87576e-10 Force max component initial, final = 14.7525 2.26453e-10 Final line search alpha, max atom move = 1 2.26453e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 71.76 Neigh | 0.28956 | 0.28956 | 0.28956 | 0.0 | 14.59 Comm | 0.05939 | 0.05939 | 0.05939 | 0.0 | 2.99 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.05 Other | | 0.2103 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 218 Dangerous builds = 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 : 999963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999963 -3573.394 -3573.394 -5864.0651 5371.1893 -7405.8229 -15557.562 -3573.394 0 1000000 -3573.4504 -3573.4504 -1100.6581 -1523.1457 -1459.4186 -319.40991 -3573.4504 0 1000100 -3573.4544 -3573.4544 -54.64411 -93.789109 -16.197925 -53.945295 -3573.4544 0 1000200 -3573.4545 -3573.4545 -23.67437 -60.735614 1.3782999 -11.665796 -3573.4545 0 1000300 -3573.4545 -3573.4545 1.5540842 1.3441012 1.9883031 1.3298484 -3573.4545 0 1000400 -3573.4545 -3573.4545 -2.1501069 -8.2173364 6.3903965 -4.6233807 -3573.4545 0 1000500 -3573.4545 -3573.4545 0.041152682 0.11771934 0.14630154 -0.14056284 -3573.4545 0 1000600 -3573.4545 -3573.4545 0.0075355001 -0.0056859908 -0.020861559 0.04915405 -3573.4545 0 1000700 -3573.4545 -3573.4545 -0.025361085 0.0054768347 -0.019509619 -0.06205047 -3573.4545 0 1000800 -3573.4545 -3573.4545 -0.00019025207 -0.00010816318 -0.00027539226 -0.00018720077 -3573.4545 0 1000814 -3573.4545 -3573.4545 3.8186889e-06 2.2005597e-05 9.9944066e-06 -2.0543937e-05 -3573.4545 0 Loop time of 1.66044 on 1 procs for 851 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 = -3573.39399486 -3573.45447148 -3573.45447148 Force two-norm initial, final = 19.6911 6.00073e-08 Force max component initial, final = 16.4374 2.32411e-08 Final line search alpha, max atom move = 1 2.32411e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 70.44 Neigh | 0.2877 | 0.2877 | 0.2877 | 0.0 | 17.33 Comm | 0.05838 | 0.05838 | 0.05838 | 0.0 | 3.52 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.05 Other | | 0.1436 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 222 Dangerous builds = 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 : 1000814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000814 -3574.5689 -3574.5689 -5276.6238 6704.1789 -8540.8891 -13993.161 -3574.5689 0 1000900 -3574.6207 -3574.6207 -133.71858 -155.83969 -75.906507 -169.40956 -3574.6207 0 1001000 -3574.6215 -3574.6215 41.841552 39.605273 32.000655 53.918727 -3574.6215 0 1001100 -3574.6215 -3574.6215 2.9374549 49.99445 -35.803223 -5.3788627 -3574.6215 0 1001200 -3574.6215 -3574.6215 2.2025856 2.7461498 -0.17735082 4.0389577 -3574.6215 0 1001300 -3574.6215 -3574.6215 0.057001783 0.26108248 0.10368728 -0.19376441 -3574.6215 0 1001400 -3574.6215 -3574.6215 0.0042670239 -0.69912067 0.61158929 0.10033246 -3574.6215 0 1001500 -3574.6215 -3574.6215 0.028212623 0.27815653 0.14032289 -0.33384155 -3574.6215 0 1001600 -3574.6215 -3574.6215 0.028592964 0.050580389 -0.0074596423 0.042658146 -3574.6215 0 1001700 -3574.6215 -3574.6215 8.1207861e-05 -0.0038167685 0.0018580716 0.0022023205 -3574.6215 0 1001800 -3574.6215 -3574.6215 1.0343888e-06 9.4618043e-06 -5.5771962e-06 -7.8144179e-07 -3574.6215 0 1001900 -3574.6215 -3574.6215 -2.5713127e-06 -2.0306971e-06 -3.2097793e-06 -2.4734618e-06 -3574.6215 0 1002000 -3574.6215 -3574.6215 3.3232496e-07 3.9489773e-07 1.0941356e-07 4.926636e-07 -3574.6215 0 1002022 -3574.6215 -3574.6215 -2.5118963e-07 -4.7705358e-07 -1.515893e-07 -1.24926e-07 -3574.6215 0 Loop time of 2.54524 on 1 procs for 1208 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 = -3574.56888779 -3574.6214952 -3574.6214952 Force two-norm initial, final = 19.2646 5.6978e-10 Force max component initial, final = 14.7811 5.03704e-10 Final line search alpha, max atom move = 1 5.03704e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8854 | 1.8854 | 1.8854 | 0.0 | 74.07 Neigh | 0.32174 | 0.32174 | 0.32174 | 0.0 | 12.64 Comm | 0.095354 | 0.095354 | 0.095354 | 0.0 | 3.75 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.05 Other | | 0.2412 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 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 : 1002022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002022 -3575.4096 -3575.4096 -3702.8281 8001.3022 -9272.5654 -9837.2211 -3575.4096 0 1002100 -3575.4366 -3575.4366 -16.621649 56.169728 -124.84141 18.806736 -3575.4366 0 1002200 -3575.437 -3575.437 -25.100141 -48.220871 -27.9888 0.90924933 -3575.437 0 1002300 -3575.437 -3575.437 3.5888795 10.412899 -3.0022917 3.3560309 -3575.437 0 1002400 -3575.437 -3575.437 7.5378368 3.6794575 0.11610306 18.81795 -3575.437 0 1002500 -3575.437 -3575.437 -0.012913603 -0.21290139 -0.14577873 0.31993931 -3575.437 0 1002600 -3575.437 -3575.437 -0.21914317 -0.15101212 -0.39535551 -0.11106187 -3575.437 0 1002700 -3575.437 -3575.437 0.035283538 0.20262603 -0.046297384 -0.050478027 -3575.437 0 1002800 -3575.437 -3575.437 0.0024581835 0.0022719519 0.00049406732 0.0046085312 -3575.437 0 1002900 -3575.437 -3575.437 8.7675963e-06 2.5414404e-05 1.2161855e-05 -1.127347e-05 -3575.437 0 1002981 -3575.437 -3575.437 -3.8494331e-08 -1.1520409e-08 -4.0230408e-08 -6.3732176e-08 -3575.437 0 Loop time of 2.23028 on 1 procs for 959 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 = -3575.4096312 -3575.43702312 -3575.43702312 Force two-norm initial, final = 16.9058 1.57986e-10 Force max component initial, final = 10.389 6.731e-11 Final line search alpha, max atom move = 1 6.731e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5926 | 1.5926 | 1.5926 | 0.0 | 71.41 Neigh | 0.36754 | 0.36754 | 0.36754 | 0.0 | 16.48 Comm | 0.078244 | 0.078244 | 0.078244 | 0.0 | 3.51 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.05 Other | | 0.1906 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 210 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002981 -3575.5765 -3575.5765 -636.48096 9194.0476 -9340.0945 -1763.3959 -3575.5765 0 1003000 -3575.5798 -3575.5798 -120.5019 -271.20461 74.675324 -164.97641 -3575.5798 0 1003100 -3575.5799 -3575.5799 -15.969841 -16.317348 -38.448944 6.8567696 -3575.5799 0 1003200 -3575.5799 -3575.5799 -0.37029021 -0.40648938 -0.41969182 -0.28468943 -3575.5799 0 1003300 -3575.5799 -3575.5799 -0.074167847 0.43524672 -0.38230998 -0.27544028 -3575.5799 0 1003400 -3575.5799 -3575.5799 -0.0055135691 -0.065808814 0.016181589 0.033086518 -3575.5799 0 1003405 -3575.5799 -3575.5799 0.024789743 0.023664249 -0.0083132473 0.059018226 -3575.5799 0 Loop time of 0.967083 on 1 procs for 424 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 = -3575.57650537 -3575.57992293 -3575.57992293 Force two-norm initial, final = 13.9762 9.36322e-05 Force max component initial, final = 9.86259 6.23204e-05 Final line search alpha, max atom move = 1 6.23204e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69523 | 0.69523 | 0.69523 | 0.0 | 71.89 Neigh | 0.15081 | 0.15081 | 0.15081 | 0.0 | 15.59 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 4.37 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.07823 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 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 : 1003405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003405 -3574.7682 -3574.7682 3760.5493 9784.4206 -8584.4311 10081.658 -3574.7682 0 1003500 -3574.7948 -3574.7948 28.06892 -14.438607 21.690569 76.954797 -3574.7948 0 1003600 -3574.7951 -3574.7951 -4.9386985 -5.9227609 -3.0970298 -5.7963048 -3574.7951 0 1003700 -3574.7951 -3574.7951 3.3639901 3.6822128 1.1218235 5.2879339 -3574.7951 0 1003800 -3574.7951 -3574.7951 1.7468118 1.1261405 0.60505844 3.5092365 -3574.7951 0 1003900 -3574.7951 -3574.7951 1.4741551 -0.35484119 2.4415759 2.3357305 -3574.7951 0 1003954 -3574.7951 -3574.7951 -0.33849415 -0.31860634 0.21765427 -0.91453038 -3574.7951 0 Loop time of 1.26226 on 1 procs for 549 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 = -3574.76820382 -3574.79511669 -3574.79511669 Force two-norm initial, final = 17.7049 0.00126802 Force max component initial, final = 10.6454 0.000965623 Final line search alpha, max atom move = 1 0.000965623 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81087 | 0.81087 | 0.81087 | 0.0 | 64.24 Neigh | 0.28384 | 0.28384 | 0.28384 | 0.0 | 22.49 Comm | 0.046951 | 0.046951 | 0.046951 | 0.0 | 3.72 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.1198 | | | 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: 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 = 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 : 1003954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003954 -3572.911 -3572.911 8732.516 9470.2667 -7042.0225 23769.304 -3572.911 0 1004000 -3573.0333 -3573.0333 -852.20289 -929.51027 -943.80735 -683.29103 -3573.0333 0 1004100 -3573.0413 -3573.0413 80.479903 46.965519 135.29296 59.181234 -3573.0413 0 1004200 -3573.0413 -3573.0413 14.033869 35.78702 -12.982012 19.2966 -3573.0413 0 1004300 -3573.0413 -3573.0413 -0.63262857 -2.2119525 0.084983098 0.22908366 -3573.0413 0 1004400 -3573.0413 -3573.0413 0.43713287 0.79747156 0.009563835 0.50436323 -3573.0413 0 1004500 -3573.0413 -3573.0413 -0.46886286 -0.3315102 -0.73865075 -0.33642763 -3573.0413 0 1004590 -3573.0413 -3573.0413 -0.1721106 -0.22102107 -0.045751699 -0.24955903 -3573.0413 0 Loop time of 1.41735 on 1 procs for 636 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 = -3572.91101922 -3573.04131662 -3573.04131662 Force two-norm initial, final = 29.1089 0.000393826 Force max component initial, final = 25.1018 0.000263523 Final line search alpha, max atom move = 1 0.000263523 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98365 | 0.98365 | 0.98365 | 0.0 | 69.40 Neigh | 0.25701 | 0.25701 | 0.25701 | 0.0 | 18.13 Comm | 0.048441 | 0.048441 | 0.048441 | 0.0 | 3.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.1274 | | | 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: 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 = 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 : 1004590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004590 -3570.2498 -3570.2498 13070.84 8070.2115 -5140.5121 36282.821 -3570.2498 0 1004600 -3570.4705 -3570.4705 8320.3912 2579.8806 19369.541 3011.7517 -3570.4705 0 1004700 -3570.5279 -3570.5279 192.51676 -675.45435 -331.74253 1584.7472 -3570.5279 0 1004800 -3570.5289 -3570.5289 54.967768 -93.736974 293.37718 -34.736905 -3570.5289 0 1004900 -3570.529 -3570.529 -0.89320141 10.837602 -45.372321 31.855115 -3570.529 0 1005000 -3570.5291 -3570.5291 4.1762358 4.12268 3.5375814 4.868446 -3570.5291 0 1005100 -3570.5291 -3570.5291 2.0471142 6.311727 0.68938047 -0.85976488 -3570.5291 0 1005200 -3570.5291 -3570.5291 -2.8076366 -1.9962964 -2.0334757 -4.3931378 -3570.5291 0 1005300 -3570.5291 -3570.5291 -0.073999205 -0.069248796 0.0058362255 -0.15858505 -3570.5291 0 1005400 -3570.5291 -3570.5291 0.017625908 0.006904131 0.020448732 0.025524862 -3570.5291 0 1005500 -3570.5291 -3570.5291 0.00044162922 9.6701445e-05 0.00066948233 0.00055870389 -3570.5291 0 1005600 -3570.5291 -3570.5291 8.3401845e-07 1.0880579e-06 -4.1993121e-07 1.8339287e-06 -3570.5291 0 1005700 -3570.5291 -3570.5291 4.2712996e-07 4.1699903e-07 2.5936364e-07 6.0502721e-07 -3570.5291 0 1005723 -3570.5291 -3570.5291 2.813594e-08 6.7263037e-09 4.7478103e-08 3.0203412e-08 -3570.5291 0 Loop time of 2.41154 on 1 procs for 1133 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 = -3570.24982471 -3570.5290549 -3570.5290549 Force two-norm initial, final = 41.3603 1.02116e-10 Force max component initial, final = 38.3285 5.01842e-11 Final line search alpha, max atom move = 1 5.01842e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7144 | 1.7144 | 1.7144 | 0.0 | 71.09 Neigh | 0.38256 | 0.38256 | 0.38256 | 0.0 | 15.86 Comm | 0.085742 | 0.085742 | 0.085742 | 0.0 | 3.56 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.05 Other | | 0.2272 | | | 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: 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 = 326 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 : 1005723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005723 -3567.2025 -3567.2025 15633.896 5868.6492 -3410.9417 44443.982 -3567.2025 0 1005800 -3567.5938 -3567.5938 -38.939454 -674.1265 575.93889 -18.630749 -3567.5938 0 1005900 -3567.6 -3567.6 -382.14424 -311.68776 -73.717716 -761.02724 -3567.6 0 1006000 -3567.6001 -3567.6001 -14.012432 -42.9276 26.07376 -25.183455 -3567.6001 0 1006100 -3567.6001 -3567.6001 8.5419011 -10.630636 11.15794 25.098399 -3567.6001 0 1006200 -3567.6001 -3567.6001 5.3029693 4.1669943 8.6655555 3.0763582 -3567.6001 0 1006300 -3567.6001 -3567.6001 0.96736939 0.9004097 1.3777226 0.62397589 -3567.6001 0 1006400 -3567.6001 -3567.6001 -1.0694116 1.0720517 -2.1154144 -2.164872 -3567.6001 0 1006500 -3567.6001 -3567.6001 0.36515707 -0.12579146 0.90625603 0.31500665 -3567.6001 0 1006600 -3567.6001 -3567.6001 0.06034807 0.043118985 0.11887552 0.01904971 -3567.6001 0 1006700 -3567.6001 -3567.6001 0.071882445 0.1702788 0.057363236 -0.011994705 -3567.6001 0 1006800 -3567.6001 -3567.6001 0.014059851 0.015461888 0.015104329 0.011613337 -3567.6001 0 1006900 -3567.6001 -3567.6001 -0.00080726783 -0.001059234 -0.00081990825 -0.00054266121 -3567.6001 0 1007000 -3567.6001 -3567.6001 -0.00013069344 -1.1208709e-05 -8.9313149e-05 -0.00029155846 -3567.6001 0 1007052 -3567.6001 -3567.6001 -1.6117146e-06 -3.6698147e-06 -1.2020731e-06 3.6744066e-08 -3567.6001 0 Loop time of 2.81171 on 1 procs for 1329 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 = -3567.20246074 -3567.60008302 -3567.60008302 Force two-norm initial, final = 49.6144 7.11176e-09 Force max component initial, final = 46.9717 3.88109e-09 Final line search alpha, max atom move = 1 3.88109e-09 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0069 | 2.0069 | 2.0069 | 0.0 | 71.38 Neigh | 0.41347 | 0.41347 | 0.41347 | 0.0 | 14.71 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 4.03 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.05 Other | | 0.2761 | | | 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: 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 = 346 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007052 -3564.1282 -3564.1282 16451.704 3669.0859 -2056.5844 47742.61 -3564.1282 0 1007100 -3564.5521 -3564.5521 61.911947 66.039023 51.731278 67.965538 -3564.5521 0 1007200 -3564.5711 -3564.5711 -260.93012 -194.97201 20.455248 -608.27359 -3564.5711 0 1007300 -3564.5718 -3564.5718 -9.6196231 -34.465575 28.337839 -22.731133 -3564.5718 0 1007400 -3564.5718 -3564.5718 -21.896117 -12.051913 -42.76661 -10.86983 -3564.5718 0 1007500 -3564.5718 -3564.5718 -33.052499 -6.0114543 -73.359981 -19.78606 -3564.5718 0 1007600 -3564.5718 -3564.5718 -0.0050074971 0.10708986 -0.047048609 -0.075063741 -3564.5718 0 1007700 -3564.5718 -3564.5718 0.0046469569 0.0093823493 0.0057680921 -0.0012095707 -3564.5718 0 1007800 -3564.5718 -3564.5718 -0.0017530332 -0.0018529148 -0.0017589453 -0.0016472395 -3564.5718 0 1007900 -3564.5718 -3564.5718 -2.9339305e-07 -9.6444741e-07 1.6335946e-07 -7.9091195e-08 -3564.5718 0 1007901 -3564.5718 -3564.5718 -2.4507568e-06 -2.1422767e-07 -4.3323923e-06 -2.8056503e-06 -3564.5718 0 Loop time of 1.96202 on 1 procs for 849 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 = -3564.12818528 -3564.57182147 -3564.57182147 Force two-norm initial, final = 52.8925 5.48828e-09 Force max component initial, final = 50.4869 4.58421e-09 Final line search alpha, max atom move = 1 4.58421e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 65.60 Neigh | 0.42912 | 0.42912 | 0.42912 | 0.0 | 21.87 Comm | 0.072418 | 0.072418 | 0.072418 | 0.0 | 3.69 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1723 | | | 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: 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 = 330 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007901 -3561.2427 -3561.2427 15761.334 1338.147 -1151.7343 47097.589 -3561.2427 0 1008000 -3561.6631 -3561.6631 -735.10703 -250.88989 282.06199 -2236.4932 -3561.6631 0 1008100 -3561.6666 -3561.6666 21.309976 33.15439 5.0555321 25.720006 -3561.6666 0 1008200 -3561.6666 -3561.6666 -9.1606318 -8.054307 -7.9023142 -11.525274 -3561.6666 0 1008300 -3561.6666 -3561.6666 -7.0563606 -11.012274 11.857609 -22.014417 -3561.6666 0 1008400 -3561.6666 -3561.6666 -4.403069 -0.023160275 -3.5654247 -9.6206219 -3561.6666 0 1008500 -3561.6666 -3561.6666 1.5431107 0.46163131 1.6518221 2.5158787 -3561.6666 0 1008600 -3561.6666 -3561.6666 0.50388739 0.49224419 0.78447671 0.23494126 -3561.6666 0 1008700 -3561.6666 -3561.6666 -0.074604731 -0.1221076 -0.079085547 -0.022621043 -3561.6666 0 1008740 -3561.6666 -3561.6666 -0.15124101 -0.19189578 -0.13164993 -0.13017733 -3561.6666 0 Loop time of 1.97888 on 1 procs for 839 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 = -3561.24274552 -3561.66664852 -3561.66664852 Force two-norm initial, final = 52.0033 0.000317759 Force max component initial, final = 49.8364 0.000203207 Final line search alpha, max atom move = 1 0.000203207 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 63.18 Neigh | 0.47433 | 0.47433 | 0.47433 | 0.0 | 23.97 Comm | 0.09176 | 0.09176 | 0.09176 | 0.0 | 4.64 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.05 Other | | 0.1614 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 355 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008740 -3558.6383 -3558.6383 14631.627 105.97074 -542.1891 44331.098 -3558.6383 0 1008800 -3558.9958 -3558.9958 325.86179 382.86851 687.01657 -92.299712 -3558.9958 0 1008900 -3559.0085 -3559.0085 6.4634631 -2.5541463 29.115223 -7.1706877 -3559.0085 0 1009000 -3559.0085 -3559.0085 -17.180764 -16.076641 -7.8533841 -27.612268 -3559.0085 0 1009100 -3559.0086 -3559.0086 10.282068 13.700126 13.100553 4.0455251 -3559.0086 0 1009200 -3559.0086 -3559.0086 -0.66989947 -0.57513539 -0.6592748 -0.77528823 -3559.0086 0 1009300 -3559.0086 -3559.0086 0.071968212 0.11002098 0.090598815 0.015284841 -3559.0086 0 1009377 -3559.0086 -3559.0086 0.004113085 0.0040186064 -0.018960688 0.027281336 -3559.0086 0 Loop time of 1.48868 on 1 procs for 637 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 = -3558.63826477 -3559.00856234 -3559.00856234 Force two-norm initial, final = 48.8795 4.2882e-05 Force max component initial, final = 46.9386 2.88849e-05 Final line search alpha, max atom move = 1 2.88849e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99047 | 0.99047 | 0.99047 | 0.0 | 66.53 Neigh | 0.30252 | 0.30252 | 0.30252 | 0.0 | 20.32 Comm | 0.067171 | 0.067171 | 0.067171 | 0.0 | 4.51 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1276 | | | 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: 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 = 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 : 1009377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009377 -3556.3533 -3556.3533 13087.762 -733.295 -202.60445 40199.184 -3556.3533 0 1009400 -3556.6226 -3556.6226 -896.62013 -2234.6269 -742.56508 287.33161 -3556.6226 0 1009500 -3556.6554 -3556.6554 -33.67223 -477.01379 -647.56682 1023.5639 -3556.6554 0 1009600 -3556.6563 -3556.6563 39.139442 150.15981 14.876026 -47.61751 -3556.6563 0 1009700 -3556.6564 -3556.6564 -20.122922 -8.4136303 8.1290027 -60.084139 -3556.6564 0 1009800 -3556.6564 -3556.6564 -2.4454106 -2.9624052 -3.606999 -0.76682751 -3556.6564 0 1009900 -3556.6564 -3556.6564 -4.8101916 -2.1057882 -7.4562061 -4.8685805 -3556.6564 0 1010000 -3556.6564 -3556.6564 -0.82608442 -1.1352856 -0.87046014 -0.47250755 -3556.6564 0 1010017 -3556.6564 -3556.6564 0.16266406 0.59092449 0.025113441 -0.12804574 -3556.6564 0 Loop time of 1.51748 on 1 procs for 640 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.35332668 -3556.65637547 -3556.65637547 Force two-norm initial, final = 44.2914 0.000651288 Force max component initial, final = 42.5897 0.000626476 Final line search alpha, max atom move = 1 0.000626476 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94871 | 0.94871 | 0.94871 | 0.0 | 62.52 Neigh | 0.38579 | 0.38579 | 0.38579 | 0.0 | 25.42 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 3.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1233 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 325 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 : 1010017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010017 -3556.5674 -3556.5674 442.33493 105.74779 -163.33988 1384.5969 -3556.5674 0 1010100 -3556.5678 -3556.5678 -50.120945 -78.504167 -13.661904 -58.196763 -3556.5678 0 1010200 -3556.5678 -3556.5678 1.5926841 2.6480179 0.76144263 1.3685917 -3556.5678 0 1010300 -3556.5678 -3556.5678 0.36001082 -0.031486129 1.3167976 -0.20527897 -3556.5678 0 1010400 -3556.5678 -3556.5678 -0.41978547 -0.7600979 -0.28632862 -0.21292989 -3556.5678 0 1010500 -3556.5678 -3556.5678 -0.62918297 -0.9827719 0.11888059 -1.0236576 -3556.5678 0 1010600 -3556.5678 -3556.5678 0.20400646 -0.013185312 0.58575942 0.03944527 -3556.5678 0 1010700 -3556.5678 -3556.5678 -0.29413246 -0.34040124 0.028378523 -0.57037467 -3556.5678 0 1010800 -3556.5678 -3556.5678 0.0059494722 0.028269019 0.0019684842 -0.012389087 -3556.5678 0 1010824 -3556.5678 -3556.5678 0.0047715601 0.0039581565 0.010162985 0.00019353917 -3556.5678 0 Loop time of 1.58775 on 1 procs for 807 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 = -3556.5674076 -3556.56781882 -3556.56781882 Force two-norm initial, final = 1.53864 1.2793e-05 Force max component initial, final = 1.46778 1.07738e-05 Final line search alpha, max atom move = 1 1.07738e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2229 | 1.2229 | 1.2229 | 0.0 | 77.02 Neigh | 0.1442 | 0.1442 | 0.1442 | 0.0 | 9.08 Comm | 0.063427 | 0.063427 | 0.063427 | 0.0 | 3.99 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.1561 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1010824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010824 -3554.3064 -3554.3064 11346.469 -1248.8295 -68.129251 35356.364 -3554.3064 0 1010900 -3554.5366 -3554.5366 286.33011 -338.83801 931.92404 265.90431 -3554.5366 0 1011000 -3554.5403 -3554.5403 0.72182541 39.292506 87.464835 -124.59186 -3554.5403 0 1011100 -3554.5404 -3554.5404 162.47851 -78.476945 374.97135 190.94113 -3554.5404 0 1011200 -3554.5404 -3554.5404 -37.073221 -40.716501 -42.664877 -27.838286 -3554.5404 0 1011300 -3554.5404 -3554.5404 0.31473772 -0.10911285 0.49219842 0.56112759 -3554.5404 0 1011400 -3554.5404 -3554.5404 0.054424093 0.13469954 0.092782543 -0.064209799 -3554.5404 0 1011500 -3554.5404 -3554.5404 0.0084756219 0.014024906 -0.007302751 0.018704711 -3554.5404 0 1011600 -3554.5404 -3554.5404 0.00075617106 0.00074941521 0.00084904991 0.00067004805 -3554.5404 0 1011700 -3554.5404 -3554.5404 1.2897865e-07 1.4504918e-07 4.6006565e-08 1.9588019e-07 -3554.5404 0 1011764 -3554.5404 -3554.5404 4.8647487e-08 1.0306339e-07 3.6088666e-08 6.7904032e-09 -3554.5404 0 Loop time of 2.37822 on 1 procs for 940 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 = -3554.30638125 -3554.54037954 -3554.54037954 Force two-norm initial, final = 38.9449 1.42418e-10 Force max component initial, final = 37.4812 1.09321e-10 Final line search alpha, max atom move = 1 1.09321e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7327 | 1.7327 | 1.7327 | 0.0 | 72.86 Neigh | 0.36499 | 0.36499 | 0.36499 | 0.0 | 15.35 Comm | 0.094759 | 0.094759 | 0.094759 | 0.0 | 3.98 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.05 Other | | 0.1845 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 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 : 1011764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011764 -3552.6595 -3552.6595 9518.1464 -1611.9277 108.56429 30057.803 -3552.6595 0 1011800 -3552.82 -3552.82 -1498.3339 1913.9326 -4467.0341 -1941.9002 -3552.82 0 1011900 -3552.8305 -3552.8305 7.7243039 120.3255 26.46331 -123.6159 -3552.8305 0 1012000 -3552.8307 -3552.8307 -8.9990413 -3.9665099 -3.7921331 -19.238481 -3552.8307 0 1012100 -3552.8307 -3552.8307 -3.8044026 -17.17382 1.1819775 4.5786349 -3552.8307 0 1012200 -3552.8307 -3552.8307 3.8385137 10.271626 -2.6550031 3.8989185 -3552.8307 0 1012300 -3552.8307 -3552.8307 -0.7235843 1.0186334 -1.7063997 -1.4829865 -3552.8307 0 1012400 -3552.8307 -3552.8307 -0.031141707 -0.032738409 -0.010401144 -0.050285568 -3552.8307 0 1012500 -3552.8307 -3552.8307 -0.001263242 -0.0014177515 -0.0012977452 -0.0010742293 -3552.8307 0 1012600 -3552.8307 -3552.8307 3.8964969e-06 5.671425e-07 9.957667e-07 1.0126581e-05 -3552.8307 0 1012638 -3552.8307 -3552.8307 -1.154766e-07 -4.7934793e-08 -3.777779e-06 3.479284e-06 -3552.8307 0 Loop time of 1.75611 on 1 procs for 874 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 = -3552.659516 -3552.83074689 -3552.83074689 Force two-norm initial, final = 33.1271 5.49188e-09 Force max component initial, final = 31.8807 4.00848e-09 Final line search alpha, max atom move = 1 4.00848e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2197 | 1.2197 | 1.2197 | 0.0 | 69.45 Neigh | 0.30915 | 0.30915 | 0.30915 | 0.0 | 17.60 Comm | 0.069069 | 0.069069 | 0.069069 | 0.0 | 3.93 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.157 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 276 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012638 -3551.3045 -3551.3045 7789.2624 -1621.5993 81.515143 24907.871 -3551.3045 0 1012700 -3551.4204 -3551.4204 -240.95654 -167.67796 -342.46583 -212.72584 -3551.4204 0 1012800 -3551.4232 -3551.4232 -125.02698 97.095376 -93.901274 -378.27505 -3551.4232 0 1012900 -3551.4233 -3551.4233 13.813894 12.896883 -10.122168 38.666966 -3551.4233 0 1013000 -3551.4233 -3551.4233 -11.38953 -19.040897 -9.6152331 -5.512459 -3551.4233 0 1013100 -3551.4233 -3551.4233 0.1252623 0.17019674 0.098378156 0.10721202 -3551.4233 0 1013200 -3551.4233 -3551.4233 0.11489901 0.017030744 0.090353113 0.23731316 -3551.4233 0 1013300 -3551.4233 -3551.4233 0.018921412 0.038430469 0.027231669 -0.0088979007 -3551.4233 0 1013400 -3551.4233 -3551.4233 0.023158752 0.012414698 0.034852695 0.022208864 -3551.4233 0 1013500 -3551.4233 -3551.4233 1.8500233e-06 0.0002629504 -0.0001316247 -0.00012577563 -3551.4233 0 1013600 -3551.4233 -3551.4233 3.1831665e-08 2.0720649e-06 -2.5727859e-06 5.9621606e-07 -3551.4233 0 1013675 -3551.4233 -3551.4233 1.7984095e-07 5.2758548e-07 3.6820916e-08 -2.488353e-08 -3551.4233 0 Loop time of 2.27819 on 1 procs for 1037 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 = -3551.30447873 -3551.42333023 -3551.42333023 Force two-norm initial, final = 27.4594 6.14731e-10 Force max component initial, final = 26.4303 5.60068e-10 Final line search alpha, max atom move = 1 5.60068e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6887 | 1.6887 | 1.6887 | 0.0 | 74.12 Neigh | 0.29813 | 0.29813 | 0.29813 | 0.0 | 13.09 Comm | 0.097437 | 0.097437 | 0.097437 | 0.0 | 4.28 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.05 Other | | 0.1925 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 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 : 1013675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013675 -3550.2266 -3550.2266 6037.4214 -1722.8867 14.408942 19820.742 -3550.2266 0 1013700 -3550.2955 -3550.2955 -429.50474 1442.765 -3107.3283 376.04901 -3550.2955 0 1013800 -3550.3031 -3550.3031 -91.814945 -329.3271 -24.196675 78.078942 -3550.3031 0 1013900 -3550.3031 -3550.3031 -5.4794523 -1.4638359 -4.2634698 -10.711051 -3550.3031 0 1014000 -3550.3031 -3550.3031 -0.44907323 2.8263828 -7.3803753 3.2067728 -3550.3031 0 1014100 -3550.3031 -3550.3031 2.6809815 4.419216 4.3356582 -0.71192983 -3550.3031 0 1014200 -3550.3031 -3550.3031 -0.41339138 -0.35108084 -0.53521997 -0.35387334 -3550.3031 0 1014300 -3550.3031 -3550.3031 -0.28509259 -0.37699539 -0.24709648 -0.2311859 -3550.3031 0 1014400 -3550.3031 -3550.3031 0.00050098674 0.0045979294 -0.0032235568 0.00012858759 -3550.3031 0 1014500 -3550.3031 -3550.3031 5.1179895e-08 1.1660865e-07 -5.768086e-07 6.1373962e-07 -3550.3031 0 1014582 -3550.3031 -3550.3031 2.6810915e-08 1.1194612e-07 1.6746447e-08 -4.8259826e-08 -3550.3031 0 Loop time of 2.07692 on 1 procs for 907 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 = -3550.22662435 -3550.30313113 -3550.30313113 Force two-norm initial, final = 21.8832 1.97708e-10 Force max component initial, final = 21.0403 1.18874e-10 Final line search alpha, max atom move = 1 1.18874e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5403 | 1.5403 | 1.5403 | 0.0 | 74.16 Neigh | 0.24558 | 0.24558 | 0.24558 | 0.0 | 11.82 Comm | 0.06684 | 0.06684 | 0.06684 | 0.0 | 3.22 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.05 Other | | 0.2229 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1014582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014582 -3549.4087 -3549.4087 4653.4426 -1199.1735 69.027303 15090.474 -3549.4087 0 1014600 -3549.4474 -3549.4474 6.8210036 -1566.2641 740.77201 845.95513 -3549.4474 0 1014700 -3549.4534 -3549.4534 -38.259867 -46.588871 -56.057032 -12.133698 -3549.4534 0 1014800 -3549.4535 -3549.4535 11.972645 35.92134 -11.641713 11.638307 -3549.4535 0 1014900 -3549.4535 -3549.4535 1.9769212 3.3169091 9.019542 -6.4056874 -3549.4535 0 1015000 -3549.4535 -3549.4535 8.8174217 10.387751 13.38513 2.6793841 -3549.4535 0 1015100 -3549.4535 -3549.4535 -0.63076786 -0.75721587 -0.16223029 -0.97285741 -3549.4535 0 1015200 -3549.4535 -3549.4535 -0.34045288 -0.36922382 -0.34466619 -0.30746862 -3549.4535 0 1015300 -3549.4535 -3549.4535 -0.081890781 -0.096772714 0.12082492 -0.26972455 -3549.4535 0 1015400 -3549.4535 -3549.4535 0.22357069 0.36681466 0.28727861 0.016618795 -3549.4535 0 1015500 -3549.4535 -3549.4535 0.14584522 0.35507481 -0.085272769 0.16773361 -3549.4535 0 1015600 -3549.4535 -3549.4535 0.088467392 0.03475039 0.23408956 -0.0034377746 -3549.4535 0 1015700 -3549.4535 -3549.4535 0.038764396 0.062291566 -0.057189223 0.11119084 -3549.4535 0 1015800 -3549.4535 -3549.4535 0.041208736 0.099070933 -0.0083142907 0.032869565 -3549.4535 0 1015900 -3549.4535 -3549.4535 0.006032182 0.010921632 0.010190548 -0.0030156338 -3549.4535 0 1015964 -3549.4535 -3549.4535 0.00087773794 -0.00044157718 0.00052896397 0.002545827 -3549.4535 0 Loop time of 2.80584 on 1 procs for 1382 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 = -3549.40867129 -3549.45348814 -3549.45348814 Force two-norm initial, final = 16.6447 2.91123e-06 Force max component initial, final = 16.0239 2.70331e-06 Final line search alpha, max atom move = 1 2.70331e-06 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1214 | 2.1214 | 2.1214 | 0.0 | 75.61 Neigh | 0.29076 | 0.29076 | 0.29076 | 0.0 | 10.36 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 3.88 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.06 Other | | 0.2828 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 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 : 1015964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015964 -3548.8398 -3548.8398 3132.2605 -959.94775 86.291171 10270.438 -3548.8398 0 1016000 -3548.8599 -3548.8599 -128.92462 35.999705 -137.36766 -285.40591 -3548.8599 0 1016100 -3548.8614 -3548.8614 -190.9102 -10.751259 -437.34646 -124.63288 -3548.8614 0 1016200 -3548.8614 -3548.8614 -16.225246 -8.2177221 -34.699327 -5.7586877 -3548.8614 0 1016300 -3548.8614 -3548.8614 -1.4220528 -16.09424 14.401485 -2.5734041 -3548.8614 0 1016400 -3548.8614 -3548.8614 1.5039376 1.2018649 0.50942018 2.8005276 -3548.8614 0 1016500 -3548.8614 -3548.8614 0.42316164 -0.27841815 0.45996264 1.0879404 -3548.8614 0 1016600 -3548.8614 -3548.8614 0.085316298 0.13580325 0.070024056 0.050121583 -3548.8614 0 1016700 -3548.8614 -3548.8614 0.0015515438 -0.0086096627 -0.0070352151 0.020299509 -3548.8614 0 1016800 -3548.8614 -3548.8614 1.4227063e-05 1.8420717e-05 -1.0587713e-05 3.4848185e-05 -3548.8614 0 1016864 -3548.8614 -3548.8614 -2.1743908e-08 1.7952832e-08 1.6207615e-07 -2.4526071e-07 -3548.8614 0 Loop time of 2.2051 on 1 procs for 900 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 = -3548.83975559 -3548.86141762 -3548.86141762 Force two-norm initial, final = 11.3524 4.26266e-10 Force max component initial, final = 10.9083 2.60495e-10 Final line search alpha, max atom move = 1 2.60495e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 75.57 Neigh | 0.21851 | 0.21851 | 0.21851 | 0.0 | 9.91 Comm | 0.065963 | 0.065963 | 0.065963 | 0.0 | 2.99 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.04 Other | | 0.2529 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 192 Dangerous builds = 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 : 1016864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016864 -3548.5133 -3548.5133 1757.5923 -638.32926 24.430481 5886.6756 -3548.5133 0 1016900 -3548.52 -3548.52 -146.11072 -297.43359 188.70982 -329.6084 -3548.52 0 1017000 -3548.5205 -3548.5205 -12.465185 9.125255 -9.8288384 -36.69197 -3548.5205 0 1017100 -3548.5205 -3548.5205 -4.3290569 0.08644524 -9.4479728 -3.625643 -3548.5205 0 1017200 -3548.5205 -3548.5205 -8.2407699 -15.359381 -9.7494927 0.38656424 -3548.5205 0 1017300 -3548.5205 -3548.5205 -0.011787721 -0.099924362 0.0083598439 0.056201355 -3548.5205 0 1017400 -3548.5205 -3548.5205 0.0014843904 -0.0029045164 0.012669163 -0.0053114754 -3548.5205 0 1017462 -3548.5205 -3548.5205 0.0036438556 0.0060713999 0.0036351651 0.0012250016 -3548.5205 0 Loop time of 1.63191 on 1 procs for 598 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 = -3548.51326017 -3548.52049232 -3548.52049232 Force two-norm initial, final = 6.51589 9.72986e-06 Force max component initial, final = 6.25335 6.45026e-06 Final line search alpha, max atom move = 1 6.45026e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 69.72 Neigh | 0.297 | 0.297 | 0.297 | 0.0 | 18.20 Comm | 0.063498 | 0.063498 | 0.063498 | 0.0 | 3.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.05 Other | | 0.1328 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017462 -3548.4211 -3548.4211 634.42385 83.109213 25.802059 1794.3603 -3548.4211 0 1017500 -3548.4216 -3548.4216 -5.3950833 101.84443 -102.96016 -15.069514 -3548.4216 0 1017600 -3548.4217 -3548.4217 -41.714652 -54.542853 -29.611309 -40.989795 -3548.4217 0 1017700 -3548.4217 -3548.4217 -1.1763594 -5.8709659 -0.32604661 2.6679345 -3548.4217 0 1017800 -3548.4217 -3548.4217 -0.12520336 -0.57751785 0.02612324 0.17578454 -3548.4217 0 1017900 -3548.4217 -3548.4217 0.013488218 -0.058127187 0.04505754 0.0535343 -3548.4217 0 1018000 -3548.4217 -3548.4217 7.9266007e-05 -0.00075206782 0.0023076102 -0.0013177443 -3548.4217 0 1018100 -3548.4217 -3548.4217 -0.00021523619 0.00041957962 -0.0012938384 0.00022855025 -3548.4217 0 1018200 -3548.4217 -3548.4217 -6.5779216e-06 -2.031489e-05 9.2646936e-06 -8.6835682e-06 -3548.4217 0 1018300 -3548.4217 -3548.4217 -6.9151125e-08 3.0533393e-07 2.9727543e-07 -8.1006274e-07 -3548.4217 0 1018319 -3548.4217 -3548.4217 4.8241753e-07 1.0728705e-06 5.2700817e-07 -1.5262605e-07 -3548.4217 0 Loop time of 2.39448 on 1 procs for 857 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 = -3548.42105114 -3548.42169161 -3548.42169161 Force two-norm initial, final = 1.97088 1.32623e-09 Force max component initial, final = 1.90631 1.13984e-09 Final line search alpha, max atom move = 1 1.13984e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8336 | 1.8336 | 1.8336 | 0.0 | 76.58 Neigh | 0.20394 | 0.20394 | 0.20394 | 0.0 | 8.52 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 4.34 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.04 Other | | 0.2518 | | | 10.52 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: 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 = 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 : 1018319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018319 -3548.5628 -3548.5628 -913.51006 98.071858 -269.0347 -2569.5674 -3548.5628 0 1018400 -3548.5641 -3548.5641 -5.6701151 0.20685023 -15.312536 -1.9046601 -3548.5641 0 1018500 -3548.5641 -3548.5641 -1.7460877 -3.6995821 -1.6919541 0.15327315 -3548.5641 0 1018600 -3548.5641 -3548.5641 -0.2237008 -0.29187966 -0.051670986 -0.32755175 -3548.5641 0 1018700 -3548.5641 -3548.5641 0.0039367303 -0.0072326756 0.0036925607 0.015350306 -3548.5641 0 1018719 -3548.5641 -3548.5641 -0.29211932 -0.33931853 -0.41250131 -0.12453812 -3548.5641 0 Loop time of 0.907547 on 1 procs for 400 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 = -3548.56276139 -3548.56409828 -3548.56409828 Force two-norm initial, final = 2.8354 0.000585644 Force max component initial, final = 2.72998 0.000438235 Final line search alpha, max atom move = 1 0.000438235 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65683 | 0.65683 | 0.65683 | 0.0 | 72.37 Neigh | 0.15249 | 0.15249 | 0.15249 | 0.0 | 16.80 Comm | 0.031175 | 0.031175 | 0.031175 | 0.0 | 3.44 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.06652 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018719 -3548.9402 -3548.9402 -1973.1382 632.81941 -111.48388 -6440.75 -3548.9402 0 1018800 -3548.9491 -3548.9491 -97.885696 -315.48433 -307.54907 329.37632 -3548.9491 0 1018900 -3548.9493 -3548.9493 -12.143857 -10.033554 -28.192822 1.7948054 -3548.9493 0 1019000 -3548.9493 -3548.9493 2.1485324 3.4914734 0.74670819 2.2074157 -3548.9493 0 1019100 -3548.9493 -3548.9493 -4.8627177 -3.7479881 1.1231213 -11.963286 -3548.9493 0 1019200 -3548.9493 -3548.9493 -0.41326473 -0.67208316 -0.33287359 -0.23483744 -3548.9493 0 1019300 -3548.9493 -3548.9493 -0.0034828801 -0.0049913515 -0.0034956484 -0.0019616405 -3548.9493 0 1019400 -3548.9493 -3548.9493 -6.6458131e-05 -9.3771151e-05 -6.7422539e-05 -3.8180702e-05 -3548.9493 0 1019500 -3548.9493 -3548.9493 -1.1685834e-08 -4.132623e-07 3.4090214e-07 3.730266e-08 -3548.9493 0 1019579 -3548.9493 -3548.9493 3.319282e-08 9.7086669e-08 4.2961638e-08 -4.0469848e-08 -3548.9493 0 Loop time of 2.218 on 1 procs for 860 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 = -3548.94021381 -3548.94928709 -3548.94928709 Force two-norm initial, final = 7.12009 1.44882e-10 Force max component initial, final = 6.84249 1.0313e-10 Final line search alpha, max atom move = 1 1.0313e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 75.02 Neigh | 0.24661 | 0.24661 | 0.24661 | 0.0 | 11.12 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 4.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.04 Other | | 0.1993 | | | 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: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 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 : 1019579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019579 -3549.5631 -3549.5631 -3244.3105 795.58839 -105.22492 -10423.295 -3549.5631 0 1019600 -3549.5838 -3549.5838 -1607.8177 223.21571 -1594.4414 -3452.2274 -3549.5838 0 1019700 -3549.5869 -3549.5869 -33.51377 -24.17324 -2.3245352 -74.043533 -3549.5869 0 1019800 -3549.5872 -3549.5872 -10.648279 -0.78457932 4.316724 -35.476982 -3549.5872 0 1019900 -3549.5872 -3549.5872 0.13718197 1.0968149 1.6442948 -2.3295638 -3549.5872 0 1020000 -3549.5872 -3549.5872 -0.099178209 -0.051169648 0.10997232 -0.3563373 -3549.5872 0 1020100 -3549.5872 -3549.5872 0.57711712 0.41827503 0.6120643 0.70101204 -3549.5872 0 1020200 -3549.5872 -3549.5872 0.38779041 0.72167544 0.82095901 -0.37926323 -3549.5872 0 1020300 -3549.5872 -3549.5872 -0.15891545 -0.13546332 -0.22182279 -0.11946022 -3549.5872 0 1020400 -3549.5872 -3549.5872 -0.001706498 0.0034788478 0.01587023 -0.024468572 -3549.5872 0 1020500 -3549.5872 -3549.5872 -0.00023051183 -3.4035913e-06 -0.00029423095 -0.00039390094 -3549.5872 0 1020600 -3549.5872 -3549.5872 -1.8756221e-06 -6.8136198e-06 1.3279786e-05 -1.2093032e-05 -3549.5872 0 1020700 -3549.5872 -3549.5872 1.3373987e-07 1.0319466e-07 1.1833416e-06 -8.8531664e-07 -3549.5872 0 1020745 -3549.5872 -3549.5872 2.7849725e-08 -2.1107041e-07 -1.1688749e-08 3.0630834e-07 -3549.5872 0 Loop time of 2.4404 on 1 procs for 1166 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 = -3549.56306827 -3549.58719455 -3549.58719455 Force two-norm initial, final = 11.5001 4.24494e-10 Force max component initial, final = 11.0722 3.25376e-10 Final line search alpha, max atom move = 1 3.25376e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8296 | 1.8296 | 1.8296 | 0.0 | 74.97 Neigh | 0.32688 | 0.32688 | 0.32688 | 0.0 | 13.39 Comm | 0.069728 | 0.069728 | 0.069728 | 0.0 | 2.86 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.05 Other | | 0.2127 | | | 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: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 164 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 : 1020745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020745 -3550.438 -3550.438 -4454.6516 1129.9015 -27.429153 -14466.427 -3550.438 0 1020800 -3550.4829 -3550.4829 -142.82963 -188.73696 -365.71202 125.9601 -3550.4829 0 1020900 -3550.4847 -3550.4847 -18.584343 -16.649404 -27.357462 -11.746163 -3550.4847 0 1021000 -3550.4847 -3550.4847 4.9612694 7.3551904 2.3304578 5.1981601 -3550.4847 0 1021100 -3550.4847 -3550.4847 -15.898072 -15.520184 -19.311963 -12.862069 -3550.4847 0 1021200 -3550.4847 -3550.4847 0.72181744 0.9983719 1.580399 -0.41331864 -3550.4847 0 1021300 -3550.4847 -3550.4847 -0.084859262 0.035828168 -0.2679003 -0.02250565 -3550.4847 0 1021400 -3550.4847 -3550.4847 -0.19891665 -0.19853364 -0.068314487 -0.32990181 -3550.4847 0 1021461 -3550.4847 -3550.4847 0.013251066 -0.11744315 0.083666158 0.073530189 -3550.4847 0 Loop time of 1.68107 on 1 procs for 716 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 = -3550.43795772 -3550.48471023 -3550.48471023 Force two-norm initial, final = 15.953 0.000230561 Force max component initial, final = 15.3642 0.000124698 Final line search alpha, max atom move = 1 0.000124698 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 71.23 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 14.59 Comm | 0.051059 | 0.051059 | 0.051059 | 0.0 | 3.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.1863 | | | 11.08 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: 59450 ave 59450 max 59450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59450 Ave neighs/atom = 512.5 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 : 1021461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021461 -3551.5777 -3551.5777 -5700.1978 1299.4596 -34.995034 -18365.058 -3551.5777 0 1021500 -3551.6507 -3551.6507 -433.64248 -401.11077 -407.27295 -492.54371 -3551.6507 0 1021600 -3551.6543 -3551.6543 -185.30605 619.54865 -556.87982 -618.58699 -3551.6543 0 1021700 -3551.6546 -3551.6546 4.1805099 6.0333166 2.8638828 3.6443303 -3551.6546 0 1021800 -3551.6546 -3551.6546 5.7569481 6.7049437 1.864155 8.7017456 -3551.6546 0 1021900 -3551.6546 -3551.6546 -1.2239571 -3.5605975 4.1610933 -4.2723671 -3551.6546 0 1022000 -3551.6546 -3551.6546 -1.0809826 -1.0742907 0.19845938 -2.3671164 -3551.6546 0 1022100 -3551.6546 -3551.6546 1.569383 0.32923415 3.2406612 1.1382537 -3551.6546 0 1022153 -3551.6546 -3551.6546 0.018892514 -0.034429988 0.43288201 -0.34177448 -3551.6546 0 Loop time of 1.27284 on 1 procs for 692 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.57766142 -3551.65464132 -3551.65464132 Force two-norm initial, final = 20.2454 0.000663475 Force max component initial, final = 19.4999 0.000459498 Final line search alpha, max atom move = 1 0.000459498 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82641 | 0.82641 | 0.82641 | 0.0 | 64.93 Neigh | 0.29774 | 0.29774 | 0.29774 | 0.0 | 23.39 Comm | 0.04963 | 0.04963 | 0.04963 | 0.0 | 3.90 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.05 Other | | 0.09823 | | | 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: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 277 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022153 -3552.9987 -3552.9987 -6878.8318 1491.181 17.69691 -22145.373 -3552.9987 0 1022200 -3553.1072 -3553.1072 -678.60654 628.62058 -2072.0477 -592.39247 -3553.1072 0 1022300 -3553.1135 -3553.1135 173.75935 161.76611 32.231831 327.28009 -3553.1135 0 1022400 -3553.1136 -3553.1136 -15.104406 -8.6287923 -46.383454 9.6990282 -3553.1136 0 1022500 -3553.1136 -3553.1136 -4.5128118 -9.6042443 -1.7952571 -2.138934 -3553.1136 0 1022600 -3553.1136 -3553.1136 1.7205773 2.0093975 1.5410654 1.6112691 -3553.1136 0 1022700 -3553.1136 -3553.1136 0.09329317 0.2149623 -0.23509046 0.30000767 -3553.1136 0 1022800 -3553.1136 -3553.1136 0.19605778 0.30238254 0.50943239 -0.2236416 -3553.1136 0 1022900 -3553.1136 -3553.1136 0.14473754 0.31459332 0.073008692 0.046610604 -3553.1136 0 1023000 -3553.1136 -3553.1136 0.0049329911 0.068222197 0.002912337 -0.056335561 -3553.1136 0 1023100 -3553.1136 -3553.1136 -0.0077644448 0.0072143297 -0.0043575449 -0.026150119 -3553.1136 0 1023200 -3553.1136 -3553.1136 -0.0030846277 -0.0036925594 -0.0021852528 -0.0033760708 -3553.1136 0 1023300 -3553.1136 -3553.1136 4.5069501e-07 1.3135248e-06 2.9327195e-06 -2.8941592e-06 -3553.1136 0 1023386 -3553.1136 -3553.1136 -2.9124926e-07 -1.1097992e-07 2.4011908e-07 -1.0028869e-06 -3553.1136 0 Loop time of 1.87076 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.99872337 -3553.11359236 -3553.11359236 Force two-norm initial, final = 24.4167 1.12217e-09 Force max component initial, final = 23.5062 1.06451e-09 Final line search alpha, max atom move = 1 1.06451e-09 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3999 | 1.3999 | 1.3999 | 0.0 | 74.83 Neigh | 0.24477 | 0.24477 | 0.24477 | 0.0 | 13.08 Comm | 0.070406 | 0.070406 | 0.070406 | 0.0 | 3.76 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.06 Other | | 0.1543 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1023386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023386 -3554.7179 -3554.7179 -8203.3845 1332.9922 5.8677554 -25949.014 -3554.7179 0 1023400 -3554.8462 -3554.8462 113.12655 4434.3622 -1603.3029 -2491.6797 -3554.8462 0 1023500 -3554.8785 -3554.8785 541.39045 123.7692 1097.4215 402.98067 -3554.8785 0 1023600 -3554.879 -3554.879 -22.620587 18.696265 -58.903004 -27.655022 -3554.879 0 1023700 -3554.879 -3554.879 1.2768553 0.17732155 -31.15286 34.806104 -3554.879 0 1023800 -3554.879 -3554.879 0.73019077 1.2829005 -0.56906815 1.47674 -3554.879 0 1023900 -3554.879 -3554.879 -0.23704514 -0.50708774 1.449689 -1.6537367 -3554.879 0 1024000 -3554.879 -3554.879 0.23283626 0.010308378 0.42007984 0.26812057 -3554.879 0 1024100 -3554.879 -3554.879 -0.17452985 -0.17002053 0.11553169 -0.46910071 -3554.879 0 1024109 -3554.879 -3554.879 0.0010298487 0.0052399174 -0.0026274778 0.00047710653 -3554.879 0 Loop time of 1.29061 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.71792519 -3554.87900529 -3554.87900529 Force two-norm initial, final = 28.5904 3.6083e-05 Force max component initial, final = 27.5328 6.27047e-06 Final line search alpha, max atom move = 1 6.27047e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86752 | 0.86752 | 0.86752 | 0.0 | 67.22 Neigh | 0.27065 | 0.27065 | 0.27065 | 0.0 | 20.97 Comm | 0.051829 | 0.051829 | 0.051829 | 0.0 | 4.02 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.09973 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 268 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 : 1024109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024109 -3556.7488 -3556.7488 -9517.1182 992.38967 45.105418 -29588.85 -3556.7488 0 1024200 -3556.9571 -3556.9571 -386.39909 345.57809 -312.17433 -1192.601 -3556.9571 0 1024300 -3556.9627 -3556.9627 -190.79314 -487.3862 293.1954 -378.18862 -3556.9627 0 1024400 -3556.9629 -3556.9629 -142.86062 -219.83901 171.88758 -380.63041 -3556.9629 0 1024500 -3556.9629 -3556.9629 19.0862 47.94631 -5.9743248 15.286614 -3556.9629 0 1024600 -3556.9629 -3556.9629 -1.2447913 -1.4498372 0.8472006 -3.1317373 -3556.9629 0 1024700 -3556.9629 -3556.9629 -0.47972487 -1.5245787 -1.1489926 1.2343966 -3556.9629 0 1024800 -3556.9629 -3556.9629 0.27601207 -0.436949 0.69454927 0.57043593 -3556.9629 0 1024900 -3556.9629 -3556.9629 0.11149386 0.013875836 0.16760195 0.15300381 -3556.9629 0 1025000 -3556.9629 -3556.9629 0.0020680851 0.0016630367 0.0023555463 0.0021856723 -3556.9629 0 1025100 -3556.9629 -3556.9629 3.99657e-06 -1.1851462e-05 1.0885485e-05 1.2955687e-05 -3556.9629 0 1025167 -3556.9629 -3556.9629 4.9350297e-07 6.7528835e-06 -3.5848029e-06 -1.6875716e-06 -3556.9629 0 Loop time of 1.77735 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.74875055 -3556.96289734 -3556.96289734 Force two-norm initial, final = 32.587 8.59319e-09 Force max component initial, final = 31.3804 7.15751e-09 Final line search alpha, max atom move = 1 7.15751e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 73.08 Neigh | 0.25956 | 0.25956 | 0.25956 | 0.0 | 14.60 Comm | 0.067554 | 0.067554 | 0.067554 | 0.0 | 3.80 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.07 Other | | 0.15 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 268 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 : 1025167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025167 -3559.0976 -3559.0976 -10836.278 444.35749 211.54192 -33164.733 -3559.0976 0 1025200 -3559.3503 -3559.3503 -2766.1353 -621.35982 180.4674 -7857.5134 -3559.3503 0 1025300 -3559.3689 -3559.3689 -783.56439 -1326.8442 -702.77382 -321.0752 -3559.3689 0 1025400 -3559.37 -3559.37 1.0067261 31.098493 3.2989404 -31.377255 -3559.37 0 1025500 -3559.37 -3559.37 0.72388926 1.9019262 -4.8711922 5.1409338 -3559.37 0 1025600 -3559.37 -3559.37 4.0518938 -1.0059873 10.056809 3.1048597 -3559.37 0 1025700 -3559.37 -3559.37 -0.1146364 -0.48560132 0.074255589 0.067436528 -3559.37 0 1025800 -3559.37 -3559.37 -0.013991877 -0.0043319733 0.092484718 -0.13012838 -3559.37 0 1025900 -3559.37 -3559.37 0.01017155 -0.073347083 0.11780229 -0.01394056 -3559.37 0 1026000 -3559.37 -3559.37 0.029894472 0.038215279 0.0268606 0.024607538 -3559.37 0 1026041 -3559.37 -3559.37 -0.0078257713 0.0082665062 -0.024126825 -0.0076169946 -3559.37 0 Loop time of 1.48547 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.0975947 -3559.36998923 -3559.36998923 Force two-norm initial, final = 36.5047 3.02198e-05 Force max component initial, final = 35.1543 2.5561e-05 Final line search alpha, max atom move = 1 2.5561e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 70.25 Neigh | 0.26391 | 0.26391 | 0.26391 | 0.0 | 17.77 Comm | 0.058112 | 0.058112 | 0.058112 | 0.0 | 3.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.06 Other | | 0.1189 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 266 Dangerous builds = 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 : 1026041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026041 -3561.7524 -3561.7524 -11916.732 -458.00134 403.31969 -35695.515 -3561.7524 0 1026100 -3562.0695 -3562.0695 123.68993 746.53899 518.1034 -893.5726 -3562.0695 0 1026200 -3562.079 -3562.079 -13.785733 -10.754407 -115.92605 85.323264 -3562.079 0 1026300 -3562.079 -3562.079 12.797013 -38.964865 76.398382 0.95752249 -3562.079 0 1026400 -3562.0791 -3562.0791 -6.0971231 -6.4290289 -9.5708422 -2.2914981 -3562.0791 0 1026500 -3562.0791 -3562.0791 -2.0430159 0.51807318 -0.7015051 -5.9456157 -3562.0791 0 1026600 -3562.0791 -3562.0791 1.2954839 3.1680981 2.447463 -1.7291093 -3562.0791 0 1026700 -3562.0791 -3562.0791 0.46422499 0.097447967 1.328314 -0.033087003 -3562.0791 0 1026800 -3562.0791 -3562.0791 0.52170878 0.64696408 -0.087476396 1.0056387 -3562.0791 0 1026900 -3562.0791 -3562.0791 -0.19101519 0.067661116 0.066258982 -0.70696566 -3562.0791 0 1027000 -3562.0791 -3562.0791 -0.044312384 -0.10058545 -0.1469154 0.1145637 -3562.0791 0 1027100 -3562.0791 -3562.0791 0.0045971646 0.0072900472 0.0068054022 -0.0003039555 -3562.0791 0 1027200 -3562.0791 -3562.0791 0.0005844482 0.00091510386 0.00021586381 0.00062237694 -3562.0791 0 1027300 -3562.0791 -3562.0791 2.0843347e-05 1.4391202e-05 1.6681729e-05 3.1457109e-05 -3562.0791 0 1027357 -3562.0791 -3562.0791 -3.7528416e-07 5.5809089e-07 -1.5113837e-06 -1.725597e-07 -3562.0791 0 Loop time of 2.18009 on 1 procs for 1316 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 = -3561.75236159 -3562.0790694 -3562.0790694 Force two-norm initial, final = 39.331 1.7552e-09 Force max component initial, final = 37.8148 1.60022e-09 Final line search alpha, max atom move = 1 1.60022e-09 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6754 | 1.6754 | 1.6754 | 0.0 | 76.85 Neigh | 0.25062 | 0.25062 | 0.25062 | 0.0 | 11.50 Comm | 0.076659 | 0.076659 | 0.076659 | 0.0 | 3.52 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.06 Other | | 0.1759 | | | 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: 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 = 261 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027357 -3564.6579 -3564.6579 -12600.798 -1450.7391 986.08524 -37337.741 -3564.6579 0 1027400 -3565.0025 -3565.0025 236.03649 -10.46029 -393.33095 1111.9007 -3565.0025 0 1027500 -3565.0242 -3565.0242 45.085983 200.87313 83.941716 -149.55689 -3565.0242 0 1027600 -3565.0249 -3565.0249 -95.252683 71.171867 -240.15344 -116.77647 -3565.0249 0 1027700 -3565.0249 -3565.0249 2.5338769 1.79106 9.6708538 -3.860283 -3565.0249 0 1027800 -3565.0249 -3565.0249 -2.3813497 -0.40133905 -4.2059325 -2.5367776 -3565.0249 0 1027900 -3565.0249 -3565.0249 0.10258394 0.23674613 0.13514627 -0.064140572 -3565.0249 0 1028000 -3565.0249 -3565.0249 0.010872281 0.019086343 0.0011788527 0.012351647 -3565.0249 0 1028100 -3565.0249 -3565.0249 -0.0033622805 -0.0034816351 -0.0024074966 -0.0041977099 -3565.0249 0 1028200 -3565.0249 -3565.0249 -3.2749819e-07 -2.9610624e-07 -1.5064573e-07 -5.3574261e-07 -3565.0249 0 1028218 -3565.0249 -3565.0249 1.9589376e-08 -4.9265568e-08 5.0401927e-08 5.7631769e-08 -3565.0249 0 Loop time of 2.58859 on 1 procs for 861 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 = -3564.65789013 -3565.02489965 -3565.02489965 Force two-norm initial, final = 41.2087 1.70148e-10 Force max component initial, final = 39.5299 6.10196e-11 Final line search alpha, max atom move = 1 6.10196e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0008 | 2.0008 | 2.0008 | 0.0 | 77.29 Neigh | 0.31676 | 0.31676 | 0.31676 | 0.0 | 12.24 Comm | 0.077139 | 0.077139 | 0.077139 | 0.0 | 2.98 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.04 Other | | 0.1928 | | | 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: 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 = 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 : 1028218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028218 -3567.6934 -3567.6934 -12862.784 -2981.0153 1767.9382 -37375.275 -3567.6934 0 1028300 -3568.0658 -3568.0658 862.67128 213.4401 1067.2018 1307.3719 -3568.0658 0 1028400 -3568.0705 -3568.0705 -72.385262 -43.460642 -58.366441 -115.3287 -3568.0705 0 1028500 -3568.0706 -3568.0706 16.368819 15.27939 10.21198 23.615088 -3568.0706 0 1028600 -3568.0707 -3568.0707 -39.337078 -52.104422 -9.5774283 -56.329383 -3568.0707 0 1028700 -3568.0707 -3568.0707 -0.76261263 16.955724 1.1234657 -20.367027 -3568.0707 0 1028800 -3568.0707 -3568.0707 -0.14275777 -1.1472322 -0.12387736 0.84283623 -3568.0707 0 1028900 -3568.0707 -3568.0707 0.25094276 0.24718033 0.38610781 0.11954016 -3568.0707 0 1029000 -3568.0707 -3568.0707 0.0022814294 0.013408222 -0.027112884 0.02054895 -3568.0707 0 1029100 -3568.0707 -3568.0707 0.0011235573 -0.0043555172 2.0315891e-06 0.0077241576 -3568.0707 0 1029200 -3568.0707 -3568.0707 0.00045818662 0.0009414131 -0.0073146709 0.0077478176 -3568.0707 0 1029300 -3568.0707 -3568.0707 -0.0013985381 -0.0028965054 -0.0040570985 0.0027579895 -3568.0707 0 1029400 -3568.0707 -3568.0707 3.5577857e-07 7.0894197e-07 -1.4455434e-07 5.0294807e-07 -3568.0707 0 1029500 -3568.0707 -3568.0707 -2.197998e-08 1.6530933e-07 -1.3204712e-07 -9.9202157e-08 -3568.0707 0 1029508 -3568.0707 -3568.0707 -4.5634602e-08 -8.317508e-08 -6.676767e-08 1.3038944e-08 -3568.0707 0 Loop time of 4.07117 on 1 procs for 1290 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 = -3567.69337075 -3568.07068936 -3568.07068936 Force two-norm initial, final = 41.4036 1.67982e-10 Force max component initial, final = 39.5444 8.79363e-11 Final line search alpha, max atom move = 1 8.79363e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8204 | 2.8204 | 2.8204 | 0.0 | 69.28 Neigh | 0.75898 | 0.75898 | 0.75898 | 0.0 | 18.64 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 3.77 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.04 Other | | 0.3363 | | | 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: 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 = 308 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029508 -3570.6506 -3570.6506 -12276.527 -4842.8145 2951.5886 -34938.356 -3570.6506 0 1029600 -3570.9796 -3570.9796 -1059.5038 -1140.2692 -1325.715 -712.52725 -3570.9796 0 1029700 -3570.9841 -3570.9841 -27.481666 -58.568718 -0.12473376 -23.751548 -3570.9841 0 1029800 -3570.9843 -3570.9843 -24.635317 -45.303265 -77.476685 48.873998 -3570.9843 0 1029900 -3570.9843 -3570.9843 -97.463455 -159.42075 -156.71017 23.740555 -3570.9843 0 1030000 -3570.9843 -3570.9843 0.86429728 0.86638694 0.81703706 0.90946784 -3570.9843 0 1030100 -3570.9843 -3570.9843 0.02917622 -0.0060173465 0.014320014 0.079225992 -3570.9843 0 1030180 -3570.9843 -3570.9843 0.0046308273 0.0041225222 0.003069199 0.0067007607 -3570.9843 0 Loop time of 1.93802 on 1 procs for 672 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 = -3570.6505628 -3570.98432086 -3570.98432086 Force two-norm initial, final = 39.0491 1.25606e-05 Force max component initial, final = 36.9427 7.08602e-06 Final line search alpha, max atom move = 1 7.08602e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 63.07 Neigh | 0.46935 | 0.46935 | 0.46935 | 0.0 | 24.22 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 5.67 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.1354 | | | 6.99 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: 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 = 316 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030180 -3573.2069 -3573.2069 -10651.66 -6920.773 4497.4206 -29531.628 -3573.2069 0 1030200 -3573.4067 -3573.4067 -696.34942 -3609.1258 110.11192 1409.9656 -3573.4067 0 1030300 -3573.4413 -3573.4413 16.413624 250.84835 75.103731 -276.71121 -3573.4413 0 1030400 -3573.4419 -3573.4419 -43.213991 -26.859456 38.352112 -141.13463 -3573.4419 0 1030500 -3573.4419 -3573.4419 10.223893 -38.187977 45.138324 23.721332 -3573.4419 0 1030600 -3573.4419 -3573.4419 -1.3172149 -3.7469535 -1.3928209 1.1881298 -3573.4419 0 1030700 -3573.4419 -3573.4419 -2.5666769 0.50733591 -3.3501329 -4.8572337 -3573.4419 0 1030800 -3573.4419 -3573.4419 -9.4737635 -23.676655 6.4111241 -11.155759 -3573.4419 0 1030900 -3573.4419 -3573.4419 -0.084429139 -0.19160122 0.12761048 -0.18929668 -3573.4419 0 1031000 -3573.4419 -3573.4419 0.00036416527 0.016555084 -0.033684927 0.018222339 -3573.4419 0 1031100 -3573.4419 -3573.4419 1.1174019e-05 3.6327482e-05 2.063926e-05 -2.3444685e-05 -3573.4419 0 1031200 -3573.4419 -3573.4419 -1.3228627e-06 -1.6997086e-06 2.6768294e-07 -2.5365625e-06 -3573.4419 0 1031206 -3573.4419 -3573.4419 -2.8900426e-06 -5.7176573e-06 -3.2942708e-06 3.4180023e-07 -3573.4419 0 Loop time of 3.49262 on 1 procs for 1026 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 = -3573.20686479 -3573.44194933 -3573.44194933 Force two-norm initial, final = 33.7576 7.14628e-09 Force max component initial, final = 31.2081 6.03953e-09 Final line search alpha, max atom move = 1 6.03953e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3032 | 2.3032 | 2.3032 | 0.0 | 65.94 Neigh | 0.8064 | 0.8064 | 0.8064 | 0.0 | 23.09 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 3.75 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.04 Other | | 0.2504 | | | 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: 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 = 327 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031206 -3575.0028 -3575.0028 -7606.7963 -9155.4431 6518.2159 -20183.162 -3575.0028 0 1031300 -3575.1102 -3575.1102 11.22472 -168.04427 -13.973729 215.69216 -3575.1102 0 1031400 -3575.112 -3575.112 -78.011654 -1.1986659 -103.74632 -129.08998 -3575.112 0 1031500 -3575.112 -3575.112 -1.1093681 -9.2710703 1.7895206 4.1534456 -3575.112 0 1031600 -3575.112 -3575.112 0.22266342 1.0219354 -0.3754888 0.02154369 -3575.112 0 1031700 -3575.112 -3575.112 0.47517343 -0.51978904 1.6677187 0.2775906 -3575.112 0 1031785 -3575.112 -3575.112 -0.019823514 0.00076118591 0.070033117 -0.13026485 -3575.112 0 Loop time of 2.23345 on 1 procs for 579 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.0027833 -3575.11201405 -3575.11201405 Force two-norm initial, final = 25.2667 0.000213333 Force max component initial, final = 21.3192 0.000137609 Final line search alpha, max atom move = 1 0.000137609 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 62.49 Neigh | 0.59158 | 0.59158 | 0.59158 | 0.0 | 26.49 Comm | 0.084384 | 0.084384 | 0.084384 | 0.0 | 3.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03 Other | | 0.161 | | | 7.21 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: 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 = 245 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 : 1031785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031785 -3575.7848 -3575.7848 -3120.9691 -9490.4953 8516.0507 -8388.4626 -3575.7848 0 1031800 -3575.8022 -3575.8022 252.645 100.43642 91.778967 565.71961 -3575.8022 0 1031900 -3575.8055 -3575.8055 -21.184084 -21.120214 -37.169517 -5.2625217 -3575.8055 0 1032000 -3575.8056 -3575.8056 -3.2071058 -1.6120252 -6.4324911 -1.5768011 -3575.8056 0 1032100 -3575.8056 -3575.8056 0.57033946 5.098426 3.9164083 -7.3038159 -3575.8056 0 1032200 -3575.8056 -3575.8056 -1.5376479 -1.6464271 -0.7703873 -2.1961292 -3575.8056 0 1032300 -3575.8056 -3575.8056 -1.3826889 0.78561263 -4.033997 -0.89968223 -3575.8056 0 1032400 -3575.8056 -3575.8056 -0.26014348 -0.53766277 -0.20254065 -0.040227005 -3575.8056 0 1032500 -3575.8056 -3575.8056 -0.55074446 -0.49572295 -0.63850112 -0.51800931 -3575.8056 0 1032514 -3575.8056 -3575.8056 0.0046993474 0.030212341 0.0097463009 -0.0258606 -3575.8056 0 Loop time of 3.03285 on 1 procs for 729 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 = -3575.78475369 -3575.80556376 -3575.80556376 Force two-norm initial, final = 16.356 0.000132878 Force max component initial, final = 10.0217 3.19069e-05 Final line search alpha, max atom move = 1 3.19069e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.138 | 2.138 | 2.138 | 0.0 | 70.49 Neigh | 0.46608 | 0.46608 | 0.46608 | 0.0 | 15.37 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 4.56 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.03 Other | | 0.2893 | | | 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: 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 = 218 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 : 1032514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032514 -3575.5872 -3575.5872 1015.1174 -9461.9876 9813.6917 2693.6482 -3575.5872 0 1032600 -3575.5918 -3575.5918 -2.9426556 -40.597976 -1.0121273 32.782137 -3575.5918 0 1032700 -3575.5918 -3575.5918 -1.0319874 -1.7008453 -1.3062787 -0.088838152 -3575.5918 0 1032800 -3575.5918 -3575.5918 1.4081635 -0.14593538 3.1004951 1.2699308 -3575.5918 0 1032900 -3575.5918 -3575.5918 0.24729362 -0.32326841 0.22171622 0.84343306 -3575.5918 0 1032989 -3575.5918 -3575.5918 -0.027683487 -0.071855648 -0.17016571 0.1589709 -3575.5918 0 Loop time of 1.83735 on 1 procs for 475 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 = -3575.58724438 -3575.59181104 -3575.59181104 Force two-norm initial, final = 14.6992 0.000268421 Force max component initial, final = 10.3617 0.000179627 Final line search alpha, max atom move = 1 0.000179627 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3652 | 1.3652 | 1.3652 | 0.0 | 74.30 Neigh | 0.26105 | 0.26105 | 0.26105 | 0.0 | 14.21 Comm | 0.067276 | 0.067276 | 0.067276 | 0.0 | 3.66 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.03 Other | | 0.1431 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 1032989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032989 -3574.7106 -3574.7106 4111.0298 -8630.887 10115.706 10848.27 -3574.7106 0 1033000 -3574.7341 -3574.7341 -1936.7386 -5954.1821 4265.2197 -4121.2534 -3574.7341 0 1033100 -3574.7411 -3574.7411 3.8458245 65.516241 30.427237 -84.406004 -3574.7411 0 1033200 -3574.7414 -3574.7414 44.648202 39.713867 -6.6096096 100.84035 -3574.7414 0 1033300 -3574.7414 -3574.7414 1.3540532 2.8253524 2.4615283 -1.224721 -3574.7414 0 1033400 -3574.7414 -3574.7414 0.20142896 -0.66073189 0.59940737 0.66561139 -3574.7414 0 1033500 -3574.7414 -3574.7414 -0.004139555 -0.18825453 -0.042400607 0.21823647 -3574.7414 0 1033600 -3574.7414 -3574.7414 0.0016180336 -0.00043654438 6.1494874e-05 0.0052291502 -3574.7414 0 1033631 -3574.7414 -3574.7414 0.00029980635 0.00039285681 0.00027385256 0.00023270967 -3574.7414 0 Loop time of 1.30953 on 1 procs for 642 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 = -3574.71059328 -3574.74136091 -3574.74136091 Force two-norm initial, final = 18.4764 7.07429e-07 Force max component initial, final = 11.4545 4.14979e-07 Final line search alpha, max atom move = 1 4.14979e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90423 | 0.90423 | 0.90423 | 0.0 | 69.05 Neigh | 0.25599 | 0.25599 | 0.25599 | 0.0 | 19.55 Comm | 0.04814 | 0.04814 | 0.04814 | 0.0 | 3.68 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.1003 | | | 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: 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 = 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 : 1033631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033631 -3573.5212 -3573.5212 5986.9426 -6988.881 9572.5196 15377.189 -3573.5212 0 1033700 -3573.5748 -3573.5748 -1018.0111 -915.7413 -158.90253 -1979.3895 -3573.5748 0 1033800 -3573.5774 -3573.5774 3.4218864 24.175975 10.220637 -24.130953 -3573.5774 0 1033900 -3573.5775 -3573.5775 3.7570965 3.9319489 3.3759214 3.9634191 -3573.5775 0 1034000 -3573.5775 -3573.5775 -14.352733 -13.386139 -31.558674 1.8866138 -3573.5775 0 1034092 -3573.5775 -3573.5775 0.12346864 0.050582364 0.30846176 0.011361787 -3573.5775 0 Loop time of 1.8222 on 1 procs for 461 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 = -3573.52120595 -3573.57749878 -3573.57749878 Force two-norm initial, final = 21.109 0.000616744 Force max component initial, final = 16.2389 0.000325768 Final line search alpha, max atom move = 1 0.000325768 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 59.30 Neigh | 0.5094 | 0.5094 | 0.5094 | 0.0 | 27.96 Comm | 0.04676 | 0.04676 | 0.04676 | 0.0 | 2.57 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.03 Other | | 0.1849 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 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 : 1034092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034092 -3572.3023 -3572.3023 6473.7325 -5704.9197 8451.4714 16674.646 -3572.3023 0 1034100 -3572.3449 -3572.3449 1810.2385 5626.5929 1050.867 -1246.7443 -3572.3449 0 1034200 -3572.3641 -3572.3641 -437.416 -442.06918 -529.66651 -340.51232 -3572.3641 0 1034300 -3572.3643 -3572.3643 7.1245941 7.3357409 6.5782873 7.4597541 -3572.3643 0 1034400 -3572.3643 -3572.3643 -0.85974289 -0.070235385 -2.9974846 0.48849135 -3572.3643 0 1034500 -3572.3643 -3572.3643 0.41270496 0.28886245 0.56456944 0.38468299 -3572.3643 0 1034600 -3572.3643 -3572.3643 0.16479668 -0.0041876158 0.39781117 0.10076648 -3572.3643 0 1034700 -3572.3643 -3572.3643 0.050922844 0.091746695 0.0026689646 0.058352873 -3572.3643 0 1034800 -3572.3643 -3572.3643 0.39906883 0.17834774 0.42502792 0.59383083 -3572.3643 0 1034900 -3572.3643 -3572.3643 -0.00017066083 -6.0918316e-05 0.00024854302 -0.00069960721 -3572.3643 0 1035000 -3572.3643 -3572.3643 2.3583677e-07 -2.9198589e-07 1.9642479e-07 8.0307139e-07 -3572.3643 0 1035030 -3572.3643 -3572.3643 1.3940056e-07 2.9733471e-07 3.4086247e-08 8.6780717e-08 -3572.3643 0 Loop time of 2.30194 on 1 procs for 938 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.30233885 -3572.36430017 -3572.36430017 Force two-norm initial, final = 21.3105 3.35335e-10 Force max component initial, final = 17.6129 3.14186e-10 Final line search alpha, max atom move = 1 3.14186e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6846 | 1.6846 | 1.6846 | 0.0 | 73.18 Neigh | 0.32043 | 0.32043 | 0.32043 | 0.0 | 13.92 Comm | 0.072312 | 0.072312 | 0.072312 | 0.0 | 3.14 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.2233 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 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 : 1035030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035030 -3571.2229 -3571.2229 5562.1408 -4555.0739 6680.7906 14560.706 -3571.2229 0 1035100 -3571.2713 -3571.2713 -208.07411 -258.56056 -367.90535 2.243572 -3571.2713 0 1035200 -3571.2722 -3571.2722 -17.192382 72.522247 -112.84548 -11.253913 -3571.2722 0 1035300 -3571.2722 -3571.2722 9.4786782 9.5264833 9.0000461 9.9095053 -3571.2722 0 1035400 -3571.2722 -3571.2722 -1.5718891 -1.4999287 2.2658377 -5.4815763 -3571.2722 0 1035500 -3571.2722 -3571.2722 -0.89193908 -0.74120161 -1.6760558 -0.25855986 -3571.2722 0 1035600 -3571.2722 -3571.2722 0.025732378 -0.13623946 0.57481874 -0.36138215 -3571.2722 0 1035700 -3571.2722 -3571.2722 -0.14159459 0.2129447 -0.085555027 -0.55217344 -3571.2722 0 1035800 -3571.2722 -3571.2722 -0.10642907 0.049188484 -0.30215248 -0.066323218 -3571.2722 0 1035900 -3571.2722 -3571.2722 -0.022611713 -0.024605526 -0.030080129 -0.013149483 -3571.2722 0 1035902 -3571.2722 -3571.2722 -0.17874974 -0.10077317 0.110436 -0.54591206 -3571.2722 0 Loop time of 1.85065 on 1 procs for 872 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 = -3571.22288811 -3571.27221255 -3571.27221255 Force two-norm initial, final = 18.2229 0.000604906 Force max component initial, final = 15.3836 0.000576742 Final line search alpha, max atom move = 1 0.000576742 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 71.01 Neigh | 0.29424 | 0.29424 | 0.29424 | 0.0 | 15.90 Comm | 0.058369 | 0.058369 | 0.058369 | 0.0 | 3.15 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.05 Other | | 0.1829 | | | 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: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 216 Dangerous builds = 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 : 1035902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035902 -3570.3716 -3570.3716 4441.9133 -3256.6964 4962.1119 11620.325 -3570.3716 0 1036000 -3570.4025 -3570.4025 -8.1098598 15.251194 24.764078 -64.344851 -3570.4025 0 1036100 -3570.4029 -3570.4029 -2.4406819 -2.6375358 -1.2796185 -3.4048914 -3570.4029 0 1036200 -3570.4029 -3570.4029 -1.4384914 -0.60791357 8.606623 -12.314184 -3570.4029 0 1036300 -3570.4029 -3570.4029 -23.571402 -23.318477 -35.873049 -11.522681 -3570.4029 0 1036400 -3570.4029 -3570.4029 -0.97259865 -2.8612105 -0.98062347 0.92403805 -3570.4029 0 1036500 -3570.4029 -3570.4029 -0.19205386 -0.11167883 -0.5262509 0.061768163 -3570.4029 0 1036600 -3570.4029 -3570.4029 -0.12133271 -0.12891593 0.2604675 -0.4955497 -3570.4029 0 1036700 -3570.4029 -3570.4029 -0.0034636296 -0.026153987 -0.001788692 0.01755179 -3570.4029 0 1036800 -3570.4029 -3570.4029 3.4887196e-05 4.8066131e-05 -0.00011159473 0.00016819018 -3570.4029 0 1036900 -3570.4029 -3570.4029 7.3769869e-05 0.00010518802 4.8253448e-05 6.7868136e-05 -3570.4029 0 1037000 -3570.4029 -3570.4029 -6.5741557e-07 -5.357423e-07 -6.5594005e-07 -7.8056437e-07 -3570.4029 0 1037012 -3570.4029 -3570.4029 -1.2966678e-07 -3.7930398e-08 -2.6768398e-09 -3.4839311e-07 -3570.4029 0 Loop time of 2.20194 on 1 procs for 1110 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 = -3570.37157884 -3570.40285619 -3570.40285619 Force two-norm initial, final = 14.2902 7.51192e-10 Force max component initial, final = 12.2796 3.68149e-10 Final line search alpha, max atom move = 1 3.68149e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7467 | 1.7467 | 1.7467 | 0.0 | 79.33 Neigh | 0.1897 | 0.1897 | 0.1897 | 0.0 | 8.62 Comm | 0.083986 | 0.083986 | 0.083986 | 0.0 | 3.81 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.05 Other | | 0.1801 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 178 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037012 -3569.7993 -3569.7993 3002.2232 -1996.4967 3154.6427 7848.5238 -3569.7993 0 1037100 -3569.8136 -3569.8136 -17.867135 -42.753505 1.6895454 -12.537445 -3569.8136 0 1037200 -3569.8137 -3569.8137 -10.587838 -3.506718 -14.280882 -13.975913 -3569.8137 0 1037300 -3569.8137 -3569.8137 -1.1562493 -8.4682108 5.4332011 -0.43373808 -3569.8137 0 1037400 -3569.8137 -3569.8137 -0.22819844 1.4776407 -1.8813904 -0.28084562 -3569.8137 0 1037500 -3569.8137 -3569.8137 0.10836825 -0.27327523 0.16164717 0.4367328 -3569.8137 0 1037600 -3569.8137 -3569.8137 -0.012940424 -0.019236583 -0.014879813 -0.0047048764 -3569.8137 0 1037700 -3569.8137 -3569.8137 1.0345412e-05 -0.00092040453 -0.00015631719 0.001107758 -3569.8137 0 1037800 -3569.8137 -3569.8137 -1.8004364e-07 -1.365488e-07 1.5344338e-06 -1.9380159e-06 -3569.8137 0 1037889 -3569.8137 -3569.8137 1.4532518e-07 1.2908998e-07 1.3775712e-08 2.9310985e-07 -3569.8137 0 Loop time of 1.70027 on 1 procs for 877 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 = -3569.79930092 -3569.81373058 -3569.81373058 Force two-norm initial, final = 9.52801 3.47835e-10 Force max component initial, final = 8.29523 3.09787e-10 Final line search alpha, max atom move = 1 3.09787e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 74.62 Neigh | 0.18663 | 0.18663 | 0.18663 | 0.0 | 10.98 Comm | 0.071832 | 0.071832 | 0.071832 | 0.0 | 4.22 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.06 Other | | 0.1718 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037889 -3569.5298 -3569.5298 1350.5178 -1065.3064 1433.8277 3683.032 -3569.5298 0 1037900 -3569.5325 -3569.5325 -248.02943 -561.52791 -178.6058 -3.9545825 -3569.5325 0 1038000 -3569.5331 -3569.5331 12.324027 -19.594198 66.285078 -9.7187986 -3569.5331 0 1038100 -3569.5331 -3569.5331 3.9090883 -1.0832376 10.30644 2.504063 -3569.5331 0 1038200 -3569.5331 -3569.5331 -2.1353815 -0.91474805 -3.7922319 -1.6991646 -3569.5331 0 1038300 -3569.5331 -3569.5331 -0.014904896 0.027000827 -0.1306532 0.058937684 -3569.5331 0 1038334 -3569.5331 -3569.5331 -0.23893158 -0.099482248 -0.161269 -0.45604349 -3569.5331 0 Loop time of 1.72383 on 1 procs for 445 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 = -3569.52983986 -3569.53312592 -3569.53312592 Force two-norm initial, final = 4.49123 0.000523111 Force max component initial, final = 3.89311 0.000482051 Final line search alpha, max atom move = 1 0.000482051 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 65.72 Neigh | 0.32826 | 0.32826 | 0.32826 | 0.0 | 19.04 Comm | 0.068888 | 0.068888 | 0.068888 | 0.0 | 4.00 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.03 Other | | 0.1932 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 1038334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038334 -3569.5716 -3569.5716 -219.6836 5.4645693 -190.80918 -473.70619 -3569.5716 0 1038400 -3569.5717 -3569.5717 -9.0034695 9.4987172 -44.438695 7.9295692 -3569.5717 0 1038500 -3569.5717 -3569.5717 -0.15112199 -1.3728909 0.15119596 0.76832893 -3569.5717 0 1038600 -3569.5717 -3569.5717 0.73783366 0.20098976 1.2637874 0.74872387 -3569.5717 0 1038700 -3569.5717 -3569.5717 0.14863199 0.091345928 0.30804674 0.046503314 -3569.5717 0 1038800 -3569.5717 -3569.5717 7.3688835e-07 0.00095623825 -0.0023262028 0.0013721752 -3569.5717 0 1038866 -3569.5717 -3569.5717 0.0017046423 0.00092656932 0.0026443432 0.0015430144 -3569.5717 0 Loop time of 1.62684 on 1 procs for 532 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 = -3569.57164282 -3569.57168911 -3569.57168911 Force two-norm initial, final = 0.556511 3.39123e-06 Force max component initial, final = 0.500753 2.7953e-06 Final line search alpha, max atom move = 1 2.7953e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1998 | 1.1998 | 1.1998 | 0.0 | 73.75 Neigh | 0.20453 | 0.20453 | 0.20453 | 0.0 | 12.57 Comm | 0.078777 | 0.078777 | 0.078777 | 0.0 | 4.84 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.04 Other | | 0.143 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 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 : 1038866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038866 -3569.9215 -3569.9215 -1688.8175 1157.9169 -1742.4646 -4481.9047 -3569.9215 0 1038900 -3569.9261 -3569.9261 -26.870535 -0.4884154 -227.26956 147.14637 -3569.9261 0 1039000 -3569.9264 -3569.9264 -8.7033843 -44.252625 -10.027172 28.169645 -3569.9264 0 1039100 -3569.9264 -3569.9264 -5.7877852 -6.8664753 6.4539124 -16.950793 -3569.9264 0 1039200 -3569.9264 -3569.9264 0.0229384 0.3493899 -0.19498015 -0.085594544 -3569.9264 0 1039300 -3569.9264 -3569.9264 -0.1583964 -0.017990594 -0.10497717 -0.35222142 -3569.9264 0 1039400 -3569.9264 -3569.9264 -0.012064899 -0.0089500734 0.00072317724 -0.0279678 -3569.9264 0 1039452 -3569.9264 -3569.9264 -0.0083567396 -0.011811026 -0.0067683658 -0.006490827 -3569.9264 0 Loop time of 1.20828 on 1 procs for 586 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 = -3569.92149439 -3569.92637354 -3569.92637354 Force two-norm initial, final = 5.42154 1.96213e-05 Force max component initial, final = 4.73777 1.24842e-05 Final line search alpha, max atom move = 1 1.24842e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86329 | 0.86329 | 0.86329 | 0.0 | 71.45 Neigh | 0.19299 | 0.19299 | 0.19299 | 0.0 | 15.97 Comm | 0.042459 | 0.042459 | 0.042459 | 0.0 | 3.51 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.1087 | | | 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: 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 = 164 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 : 1039452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039452 -3570.5698 -3570.5698 -3218.5062 2171.1809 -3373.1815 -8453.5182 -3570.5698 0 1039500 -3570.5863 -3570.5863 501.45354 209.09794 726.11555 569.14715 -3570.5863 0 1039600 -3570.5869 -3570.5869 59.31591 127.0109 14.919782 36.01705 -3570.5869 0 1039700 -3570.5869 -3570.5869 -1.3218345 -9.1025885 4.8355688 0.30151623 -3570.5869 0 1039800 -3570.5869 -3570.5869 -21.873428 -7.4048766 -43.554582 -14.660827 -3570.5869 0 1039900 -3570.5869 -3570.5869 0.21700597 -0.04061136 0.47577152 0.21585775 -3570.5869 0 1040000 -3570.5869 -3570.5869 0.47065927 0.46192495 0.57758518 0.37246767 -3570.5869 0 1040100 -3570.5869 -3570.5869 -0.026477762 -0.22845963 -0.040758028 0.18978437 -3570.5869 0 1040200 -3570.5869 -3570.5869 -0.12221939 0.048841179 -0.20316841 -0.21233093 -3570.5869 0 1040300 -3570.5869 -3570.5869 0.00031570407 0.00050050965 0.0027754682 -0.0023288656 -3570.5869 0 1040400 -3570.5869 -3570.5869 1.4290791e-05 4.4194355e-05 -5.3591543e-05 5.2269562e-05 -3570.5869 0 1040500 -3570.5869 -3570.5869 3.8629298e-06 5.8312726e-06 1.7352358e-06 4.022281e-06 -3570.5869 0 1040600 -3570.5869 -3570.5869 -6.9414093e-07 -1.717272e-06 -1.909295e-07 -1.742213e-07 -3570.5869 0 1040610 -3570.5869 -3570.5869 7.5634419e-07 -3.9996217e-07 1.5556754e-06 1.1133193e-06 -3570.5869 0 Loop time of 2.24543 on 1 procs for 1158 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 = -3570.56978568 -3570.58690758 -3570.58690758 Force two-norm initial, final = 10.2398 2.07572e-09 Force max component initial, final = 8.9355 1.6442e-09 Final line search alpha, max atom move = 1 1.6442e-09 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 77.86 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 9.92 Comm | 0.069834 | 0.069834 | 0.069834 | 0.0 | 3.11 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.05 Other | | 0.2032 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 178 Dangerous builds = 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 : 1040610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040610 -3571.4867 -3571.4867 -4278.4252 3410.8416 -4816.2645 -11429.853 -3571.4867 0 1040700 -3571.5197 -3571.5197 -481.6703 -789.39894 -205.23645 -450.37551 -3571.5197 0 1040800 -3571.5199 -3571.5199 -6.9079954 -43.14996 13.888196 8.5377781 -3571.5199 0 1040900 -3571.5199 -3571.5199 -1.4385571 -2.0488318 -2.58348 0.31664058 -3571.5199 0 1041000 -3571.5199 -3571.5199 1.0175826 0.85928982 2.755845 -0.56238708 -3571.5199 0 1041058 -3571.5199 -3571.5199 0.58135539 1.0846157 0.18587781 0.47357261 -3571.5199 0 Loop time of 1.30204 on 1 procs for 448 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 = -3571.48669172 -3571.51989492 -3571.51989492 Force two-norm initial, final = 14.089 0.00140561 Force max component initial, final = 12.0799 0.00114602 Final line search alpha, max atom move = 1 0.00114602 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76051 | 0.76051 | 0.76051 | 0.0 | 58.41 Neigh | 0.37931 | 0.37931 | 0.37931 | 0.0 | 29.13 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 2.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.04 Other | | 0.1238 | | | 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 = 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 : 1041058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041058 -3572.6092 -3572.6092 -5220.2552 4429.4438 -6288.6017 -13801.608 -3572.6092 0 1041100 -3572.6555 -3572.6555 -450.25408 -647.03828 224.46255 -928.1865 -3572.6555 0 1041200 -3572.6585 -3572.6585 -27.177284 -51.192845 51.689979 -82.028987 -3572.6585 0 1041300 -3572.6585 -3572.6585 13.159578 -2.19775 21.375792 20.300693 -3572.6585 0 1041400 -3572.6585 -3572.6585 -6.1946199 -12.306598 -15.633624 9.3563624 -3572.6585 0 1041500 -3572.6585 -3572.6585 0.80713909 1.1396994 -0.19427794 1.4759958 -3572.6585 0 1041570 -3572.6585 -3572.6585 0.29793118 -1.4494803 1.2585355 1.0847383 -3572.6585 0 Loop time of 1.86103 on 1 procs for 512 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 = -3572.60916999 -3572.65850634 -3572.65850634 Force two-norm initial, final = 17.2872 0.00257953 Force max component initial, final = 14.5841 0.00153116 Final line search alpha, max atom move = 1 0.00153116 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 63.64 Neigh | 0.47372 | 0.47372 | 0.47372 | 0.0 | 25.45 Comm | 0.071015 | 0.071015 | 0.071015 | 0.0 | 3.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.1313 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1041570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041570 -3573.8306 -3573.8306 -5793.4192 5547.872 -7669.3978 -15258.732 -3573.8306 0 1041600 -3573.8841 -3573.8841 762.37753 -1977.6679 2267.3173 1997.4832 -3573.8841 0 1041700 -3573.8889 -3573.8889 -65.48323 -5.3546439 -373.82522 182.73017 -3573.8889 0 1041800 -3573.889 -3573.889 1.6071328 5.3321863 0.27760152 -0.78838939 -3573.889 0 1041900 -3573.889 -3573.889 16.698552 24.06787 -0.9074366 26.935222 -3573.889 0 1042000 -3573.889 -3573.889 -0.50999661 5.0153718 -6.1755564 -0.36980521 -3573.889 0 1042100 -3573.889 -3573.889 -3.0365564 -3.990576 -4.1691407 -0.94995235 -3573.889 0 1042200 -3573.889 -3573.889 1.0518395 0.32617721 0.82641614 2.0029253 -3573.889 0 1042300 -3573.889 -3573.889 0.0026317034 0.0022475483 0.0030455034 0.0026020584 -3573.889 0 1042400 -3573.889 -3573.889 2.2799119e-07 2.3256405e-07 2.4620132e-07 2.052082e-07 -3573.889 0 1042500 -3573.889 -3573.889 1.4886597e-07 1.9530046e-07 1.7893772e-07 7.2359721e-08 -3573.889 0 1042588 -3573.889 -3573.889 1.3679962e-07 1.7375558e-07 1.7351045e-07 6.3132829e-08 -3573.889 0 Loop time of 3.47142 on 1 procs for 1018 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 = -3573.83055368 -3573.88902809 -3573.88902809 Force two-norm initial, final = 19.5745 3.50087e-10 Force max component initial, final = 16.1204 1.83496e-10 Final line search alpha, max atom move = 1 1.83496e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.398 | 2.398 | 2.398 | 0.0 | 69.08 Neigh | 0.58953 | 0.58953 | 0.58953 | 0.0 | 16.98 Comm | 0.16486 | 0.16486 | 0.16486 | 0.0 | 4.75 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.03 Other | | 0.3176 | | | 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: 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 = 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 : 1042588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042588 -3574.9704 -3574.9704 -5151.1485 6871.1221 -8841.0902 -13483.477 -3574.9704 0 1042600 -3575.0106 -3575.0106 -1328.1625 -2517.1576 -534.66332 -932.66661 -3575.0106 0 1042700 -3575.0191 -3575.0191 50.103559 448.25764 -61.628002 -236.31896 -3575.0191 0 1042800 -3575.0196 -3575.0196 -9.6805655 42.518057 -44.230934 -27.32882 -3575.0196 0 1042900 -3575.0196 -3575.0196 22.895779 21.800076 -7.2463935 54.133653 -3575.0196 0 1043000 -3575.0196 -3575.0196 4.5310906 1.8706691 4.4689455 7.253657 -3575.0196 0 1043100 -3575.0196 -3575.0196 0.24380713 -4.2039503 15.099259 -10.163888 -3575.0196 0 1043200 -3575.0196 -3575.0196 0.15664447 0.49105107 0.47175953 -0.49287718 -3575.0196 0 1043300 -3575.0196 -3575.0196 0.027081161 0.0082284281 -0.13019168 0.20320673 -3575.0196 0 1043400 -3575.0196 -3575.0196 -0.00030904719 -0.0018583862 0.0011333813 -0.0002021367 -3575.0196 0 1043500 -3575.0196 -3575.0196 -1.5667379e-05 -5.6437298e-06 -8.6323509e-06 -3.2726057e-05 -3575.0196 0 1043522 -3575.0196 -3575.0196 8.1789779e-08 3.2487158e-07 1.8358565e-07 -2.630879e-07 -3575.0196 0 Loop time of 2.57633 on 1 procs for 934 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 = -3574.97039833 -3575.01959735 -3575.01959735 Force two-norm initial, final = 19.0365 7.59584e-10 Force max component initial, final = 14.2416 3.42995e-10 Final line search alpha, max atom move = 1 3.42995e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9528 | 1.9528 | 1.9528 | 0.0 | 75.80 Neigh | 0.28555 | 0.28555 | 0.28555 | 0.0 | 11.08 Comm | 0.086752 | 0.086752 | 0.086752 | 0.0 | 3.37 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.04 Other | | 0.2499 | | | 9.70 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: 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 = 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 : 1043522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043522 -3575.749 -3575.749 -3406.4219 8344.3755 -9537.6597 -9025.9816 -3575.749 0 1043600 -3575.7719 -3575.7719 62.286218 -40.232208 107.5243 119.56656 -3575.7719 0 1043700 -3575.7726 -3575.7726 -42.235118 -5.365243 -12.318667 -109.02144 -3575.7726 0 1043800 -3575.7726 -3575.7726 -11.701802 -1.5243267 -24.57334 -9.0077394 -3575.7726 0 1043900 -3575.7726 -3575.7726 1.2310082 -0.57154697 1.308781 2.9557905 -3575.7726 0 1044000 -3575.7726 -3575.7726 -1.5190304 -1.0493431 -2.0347891 -1.472959 -3575.7726 0 1044100 -3575.7726 -3575.7726 0.24368824 0.68477998 -0.24775011 0.29403485 -3575.7726 0 1044200 -3575.7726 -3575.7726 -0.09276465 0.13197683 -0.17672015 -0.23355063 -3575.7726 0 1044300 -3575.7726 -3575.7726 -0.0050134283 -0.020153159 0.036746714 -0.031633841 -3575.7726 0 1044334 -3575.7726 -3575.7726 -0.14909616 -0.082843284 -0.22636733 -0.13807787 -3575.7726 0 Loop time of 2.60744 on 1 procs for 812 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 = -3575.74896658 -3575.77256532 -3575.77256532 Force two-norm initial, final = 16.6999 0.000293828 Force max component initial, final = 10.0719 0.000239071 Final line search alpha, max atom move = 1 0.000239071 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8042 | 1.8042 | 1.8042 | 0.0 | 69.20 Neigh | 0.42896 | 0.42896 | 0.42896 | 0.0 | 16.45 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 4.49 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0083039 | 0.0083039 | 0.0083039 | 0.0 | 0.32 Other | | 0.2485 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 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 : 1044334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044334 -3575.8232 -3575.8232 -233.77624 9501.3187 -9577.5608 -625.08667 -3575.8232 0 1044400 -3575.8261 -3575.8261 4.502081 6.6622033 2.8670929 3.9769468 -3575.8261 0 1044500 -3575.8261 -3575.8261 -0.48639854 0.3795164 -0.052970234 -1.7857418 -3575.8261 0 1044600 -3575.8261 -3575.8261 -0.90685642 -0.40380578 -0.91551314 -1.4012503 -3575.8261 0 1044700 -3575.8261 -3575.8261 -0.024207139 0.038187917 -0.059223146 -0.051586189 -3575.8261 0 1044800 -3575.8261 -3575.8261 0.019075026 0.02471918 -0.025154234 0.057660133 -3575.8261 0 1044900 -3575.8261 -3575.8261 0.014746356 0.025116587 0.013002192 0.0061202898 -3575.8261 0 1045000 -3575.8261 -3575.8261 0.00047483438 0.00065135737 0.00014168243 0.00063146334 -3575.8261 0 1045100 -3575.8261 -3575.8261 3.6696684e-07 4.743091e-07 1.2957136e-06 -6.6912212e-07 -3575.8261 0 1045129 -3575.8261 -3575.8261 -1.9462142e-07 -4.1350242e-08 -9.7361059e-07 4.3109657e-07 -3575.8261 0 Loop time of 1.353 on 1 procs for 795 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 = -3575.82319787 -3575.82605886 -3575.82605886 Force two-norm initial, final = 14.2616 1.13441e-09 Force max component initial, final = 10.1128 1.02829e-09 Final line search alpha, max atom move = 1 1.02829e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 82.65 Neigh | 0.053362 | 0.053362 | 0.053362 | 0.0 | 3.94 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 3.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.1369 | | | 10.11 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 46 Dangerous builds = 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 : 1045129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045129 -3574.9029 -3574.9029 4263.9165 10074.649 -8752.6209 11469.721 -3574.9029 0 1045200 -3574.9365 -3574.9365 -138.44364 -225.84587 -120.08857 -69.396483 -3574.9365 0 1045300 -3574.937 -3574.937 42.005536 58.539543 16.657313 50.819751 -3574.937 0 1045400 -3574.9371 -3574.9371 3.152144 -17.371103 -15.346994 42.174528 -3574.9371 0 1045500 -3574.9371 -3574.9371 -0.34760414 -1.9233913 0.15216182 0.72841702 -3574.9371 0 1045600 -3574.9371 -3574.9371 0.390153 -2.3239663 2.8202744 0.67415097 -3574.9371 0 1045691 -3574.9371 -3574.9371 -0.095612505 -0.12793201 -0.076744783 -0.08216072 -3574.9371 0 Loop time of 1.31038 on 1 procs for 562 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 = -3574.90287733 -3574.9370585 -3574.9370585 Force two-norm initial, final = 18.9688 0.00018571 Force max component initial, final = 12.1106 0.000135071 Final line search alpha, max atom move = 1 0.000135071 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89271 | 0.89271 | 0.89271 | 0.0 | 68.13 Neigh | 0.24797 | 0.24797 | 0.24797 | 0.0 | 18.92 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 3.37 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.04 Other | | 0.1249 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 244 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045691 -3572.9398 -3572.9398 9272.2784 9748.3946 -7117.3771 25185.818 -3572.9398 0 1045700 -3573.0483 -3573.0483 -9104.6792 -4279.2164 -970.7753 -22064.046 -3573.0483 0 1045800 -3573.0843 -3573.0843 -729.1831 -93.833661 -418.43258 -1675.2831 -3573.0843 0 1045900 -3573.0853 -3573.0853 110.63027 342.41536 62.363365 -72.887929 -3573.0853 0 1046000 -3573.0854 -3573.0854 -50.647084 -70.590083 -60.497964 -20.853205 -3573.0854 0 1046100 -3573.0854 -3573.0854 1.3255667 2.1138312 1.165157 0.69771175 -3573.0854 0 1046200 -3573.0854 -3573.0854 0.31065499 0.61958077 0.00080971795 0.31157449 -3573.0854 0 1046300 -3573.0854 -3573.0854 0.16106889 0.3937438 -0.088090637 0.1775535 -3573.0854 0 1046400 -3573.0854 -3573.0854 0.0057565191 0.014713098 -0.001718675 0.0042751345 -3573.0854 0 1046460 -3573.0854 -3573.0854 0.0046343671 0.074708795 -0.087253784 0.02644809 -3573.0854 0 Loop time of 1.62813 on 1 procs for 769 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 = -3572.93982016 -3573.08540716 -3573.08540716 Force two-norm initial, final = 30.6509 0.000125993 Force max component initial, final = 26.597 9.21918e-05 Final line search alpha, max atom move = 1 9.21918e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 71.58 Neigh | 0.26581 | 0.26581 | 0.26581 | 0.0 | 16.33 Comm | 0.066142 | 0.066142 | 0.066142 | 0.0 | 4.06 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.05 Other | | 0.1298 | | | 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: 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 = 259 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 : 1046460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046460 -3570.2018 -3570.2018 13355.627 8112.8071 -5245.047 37199.12 -3570.2018 0 1046500 -3570.4797 -3570.4797 -287.85432 -530.26262 -364.96803 31.667679 -3570.4797 0 1046600 -3570.4983 -3570.4983 183.6482 6.43481 351.96251 192.54729 -3570.4983 0 1046700 -3570.4985 -3570.4985 -19.694767 -99.605738 -63.642817 104.16425 -3570.4985 0 1046800 -3570.4985 -3570.4985 1.0581075 -32.525619 8.5372747 27.162666 -3570.4985 0 1046900 -3570.4985 -3570.4985 1.2679804 -2.2858655 6.9130001 -0.82319324 -3570.4985 0 1047000 -3570.4985 -3570.4985 -0.27936517 -1.6284197 -0.19936879 0.989693 -3570.4985 0 1047100 -3570.4985 -3570.4985 0.0041125481 0.055240477 -0.093126919 0.050224086 -3570.4985 0 1047200 -3570.4985 -3570.4985 0.006770238 0.0077116534 0.0055975177 0.0070015429 -3570.4985 0 1047300 -3570.4985 -3570.4985 -8.6619738e-07 3.6227611e-06 2.6890237e-06 -8.9103769e-06 -3570.4985 0 1047386 -3570.4985 -3570.4985 2.8422222e-08 7.2311501e-09 -8.0661875e-07 8.8465426e-07 -3570.4985 0 Loop time of 1.96028 on 1 procs for 926 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 = -3570.20179152 -3570.49850156 -3570.49850156 Force two-norm initial, final = 42.3907 1.33706e-09 Force max component initial, final = 39.2962 9.34406e-10 Final line search alpha, max atom move = 1 9.34406e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 67.81 Neigh | 0.37516 | 0.37516 | 0.37516 | 0.0 | 19.14 Comm | 0.07981 | 0.07981 | 0.07981 | 0.0 | 4.07 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.05 Other | | 0.1749 | | | 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: 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 = 316 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047386 -3567.1125 -3567.1125 15804.07 5893.0364 -3470.6309 44989.806 -3567.1125 0 1047400 -3567.4457 -3567.4457 -2611.6843 -5320.1026 996.87657 -3511.8269 -3567.4457 0 1047500 -3567.5199 -3567.5199 -71.250754 -149.13813 -244.20553 179.5914 -3567.5199 0 1047600 -3567.5214 -3567.5214 -46.229384 -26.070322 -16.442141 -96.175688 -3567.5214 0 1047700 -3567.5215 -3567.5215 4.2816706 -36.870262 67.386094 -17.67082 -3567.5215 0 1047800 -3567.5215 -3567.5215 1.0850053 -2.8257729 -0.41050183 6.4912907 -3567.5215 0 1047900 -3567.5215 -3567.5215 -13.587554 -30.518924 3.5276772 -13.771414 -3567.5215 0 1048000 -3567.5215 -3567.5215 -0.19885403 0.31980704 -1.5317819 0.61541278 -3567.5215 0 1048100 -3567.5215 -3567.5215 -0.31476789 -1.901127 -0.6072614 1.5640847 -3567.5215 0 1048200 -3567.5215 -3567.5215 0.0050798075 0.0042294244 0.0078564603 0.0031535379 -3567.5215 0 1048300 -3567.5215 -3567.5215 0.0041679539 0.0042871839 0.0045851325 0.0036315454 -3567.5215 0 1048350 -3567.5215 -3567.5215 -8.1500438e-07 3.6112471e-06 6.6245398e-06 -1.26808e-05 -3567.5215 0 Loop time of 2.87606 on 1 procs for 964 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 = -3567.11254175 -3567.52148455 -3567.52148455 Force two-norm initial, final = 50.2417 1.91097e-08 Force max component initial, final = 47.549 1.34005e-08 Final line search alpha, max atom move = 1 1.34005e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 65.69 Neigh | 0.59374 | 0.59374 | 0.59374 | 0.0 | 20.64 Comm | 0.14205 | 0.14205 | 0.14205 | 0.0 | 4.94 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.04 Other | | 0.2495 | | | 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: 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 = 358 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048350 -3564.016 -3564.016 16698.745 3812.735 -2074.7645 48358.264 -3564.016 0 1048400 -3564.4488 -3564.4488 36.606755 416.76128 429.46968 -736.41069 -3564.4488 0 1048500 -3564.468 -3564.468 -26.07879 -173.8824 105.86693 -10.220901 -3564.468 0 1048600 -3564.4687 -3564.4687 -58.548588 -45.533795 -7.0862262 -123.02574 -3564.4687 0 1048700 -3564.4687 -3564.4687 -62.815458 -121.58166 -125.80275 58.938041 -3564.4687 0 1048800 -3564.4687 -3564.4687 2.3518331 11.850188 -7.5815823 2.7868937 -3564.4687 0 1048900 -3564.4687 -3564.4687 1.7112173 3.8439338 -0.32217113 1.6118893 -3564.4687 0 1049000 -3564.4687 -3564.4687 8.596822 6.1638715 7.5100538 12.116541 -3564.4687 0 1049100 -3564.4687 -3564.4687 -0.0086833486 -0.50079521 0.36772097 0.10702419 -3564.4687 0 1049200 -3564.4687 -3564.4687 0.00024121577 -0.0063466876 0.0024128624 0.0046574725 -3564.4687 0 1049300 -3564.4687 -3564.4687 -1.2504918e-07 2.1677603e-06 2.8877473e-06 -5.4306552e-06 -3564.4687 0 1049400 -3564.4687 -3564.4687 2.2601369e-07 4.0092846e-07 1.5181436e-08 2.6193118e-07 -3564.4687 0 1049481 -3564.4687 -3564.4687 -6.5541384e-08 -6.1259193e-08 -8.2193845e-08 -5.3171113e-08 -3564.4687 0 Loop time of 2.67466 on 1 procs for 1131 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 = -3564.01596362 -3564.46871669 -3564.46871669 Force two-norm initial, final = 53.5714 1.65038e-10 Force max component initial, final = 51.1387 8.69732e-11 Final line search alpha, max atom move = 1 8.69732e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9152 | 1.9152 | 1.9152 | 0.0 | 71.60 Neigh | 0.44256 | 0.44256 | 0.44256 | 0.0 | 16.55 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 4.20 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.05 Other | | 0.2031 | | | 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: 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 = 329 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 : 1049481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049481 -3561.1247 -3561.1247 15841.605 1350.7306 -1186.7053 47360.789 -3561.1247 0 1049500 -3561.5102 -3561.5102 -5728.0211 -4651.8941 -2484.6044 -10047.565 -3561.5102 0 1049600 -3561.5511 -3561.5511 -120.14805 -541.37121 574.47857 -393.55151 -3561.5511 0 1049700 -3561.5524 -3561.5524 -145.96507 -96.582387 -272.51151 -68.801325 -3561.5524 0 1049800 -3561.5525 -3561.5525 -21.043903 -7.7200657 -33.305496 -22.106149 -3561.5525 0 1049900 -3561.5526 -3561.5526 2.1003435 3.6336502 0.94205653 1.7253238 -3561.5526 0 1050000 -3561.5526 -3561.5526 0.021124439 0.028504268 0.01616573 0.018703318 -3561.5526 0 1050100 -3561.5526 -3561.5526 -0.00055695392 -0.00061283442 -0.00083303075 -0.0002249966 -3561.5526 0 1050200 -3561.5526 -3561.5526 -2.1611294e-06 -5.6867636e-05 6.5861153e-05 -1.5476905e-05 -3561.5526 0 1050266 -3561.5526 -3561.5526 -3.7269566e-07 -6.5808531e-07 -1.1278951e-06 6.6789343e-07 -3561.5526 0 Loop time of 2.09413 on 1 procs for 785 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 = -3561.12472149 -3561.55255921 -3561.55255921 Force two-norm initial, final = 52.2932 1.65319e-09 Force max component initial, final = 50.1159 1.1942e-09 Final line search alpha, max atom move = 1 1.1942e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4988 | 1.4988 | 1.4988 | 0.0 | 71.57 Neigh | 0.34306 | 0.34306 | 0.34306 | 0.0 | 16.38 Comm | 0.067811 | 0.067811 | 0.067811 | 0.0 | 3.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1832 | | | 8.75 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: 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 = 291 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 : 1050266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050266 -3558.5203 -3558.5203 14605.633 14.844413 -604.60082 44406.656 -3558.5203 0 1050300 -3558.8768 -3558.8768 -3590.4277 -2498.4597 -4033.8372 -4238.9862 -3558.8768 0 1050400 -3558.8915 -3558.8915 126.42071 -149.91794 245.68381 283.49626 -3558.8915 0 1050500 -3558.8916 -3558.8916 11.783404 38.447423 -48.708719 45.611509 -3558.8916 0 1050600 -3558.8917 -3558.8917 10.426551 -14.95442 20.231639 26.002434 -3558.8917 0 1050700 -3558.8917 -3558.8917 -3.3869778 0.32545397 -6.4571743 -4.0292129 -3558.8917 0 1050800 -3558.8917 -3558.8917 0.28877268 -0.55752625 1.8107972 -0.3869529 -3558.8917 0 1050900 -3558.8917 -3558.8917 0.0035776093 0.0044653851 0.0022159639 0.004051479 -3558.8917 0 1051000 -3558.8917 -3558.8917 -1.3302847e-07 -2.1144353e-06 2.7784779e-06 -1.063128e-06 -3558.8917 0 1051100 -3558.8917 -3558.8917 3.6381993e-10 1.7087603e-08 -5.2735437e-08 3.6739294e-08 -3558.8917 0 1051155 -3558.8917 -3558.8917 -3.2568508e-08 -1.1582285e-07 3.672898e-08 -1.861166e-08 -3558.8917 0 Loop time of 2.14718 on 1 procs for 889 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 = -3558.52027751 -3558.89165727 -3558.89165727 Force two-norm initial, final = 48.9642 1.35691e-10 Force max component initial, final = 47.0198 1.22726e-10 Final line search alpha, max atom move = 1 1.22726e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3851 | 1.3851 | 1.3851 | 0.0 | 64.51 Neigh | 0.49641 | 0.49641 | 0.49641 | 0.0 | 23.12 Comm | 0.074887 | 0.074887 | 0.074887 | 0.0 | 3.49 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.04 Other | | 0.1897 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1051155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051155 -3556.2391 -3556.2391 13085.791 -726.9884 -234.77533 40219.137 -3556.2391 0 1051200 -3556.5304 -3556.5304 840.84251 -316.78841 2293.2457 546.07029 -3556.5304 0 1051300 -3556.5419 -3556.5419 -164.77182 235.90815 -890.71801 160.49439 -3556.5419 0 1051400 -3556.5422 -3556.5422 -8.406631 -4.4499867 -10.157905 -10.612001 -3556.5422 0 1051500 -3556.5423 -3556.5423 -2.0286976 -3.5068565 -0.88507904 -1.6941572 -3556.5423 0 1051600 -3556.5423 -3556.5423 -12.443071 -28.308025 5.0137993 -14.034987 -3556.5423 0 1051700 -3556.5423 -3556.5423 -0.023882577 0.43150753 -0.13493164 -0.36822363 -3556.5423 0 1051800 -3556.5423 -3556.5423 0.048455 0.018646678 0.079734713 0.046983609 -3556.5423 0 1051900 -3556.5423 -3556.5423 4.3741812e-05 -0.00056729468 -0.00046819621 0.0011667163 -3556.5423 0 1052000 -3556.5423 -3556.5423 -3.5720154e-07 1.6148342e-06 -4.3330336e-06 1.6465948e-06 -3556.5423 0 1052055 -3556.5423 -3556.5423 1.5357721e-07 4.7520147e-07 -1.0476371e-08 -3.9934704e-09 -3556.5423 0 Loop time of 1.89071 on 1 procs for 900 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 = -3556.23910305 -3556.54226242 -3556.54226242 Force two-norm initial, final = 44.3123 6.05274e-10 Force max component initial, final = 42.612 5.03805e-10 Final line search alpha, max atom move = 1 5.03805e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 69.83 Neigh | 0.34322 | 0.34322 | 0.34322 | 0.0 | 18.15 Comm | 0.081028 | 0.081028 | 0.081028 | 0.0 | 4.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.145 | | | 7.67 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: 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 = 289 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 : 1052055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052055 -3556.5429 -3556.5429 -3.2227528 -0.76356867 1.1738135 -10.078503 -3556.5429 0 1052100 -3556.5429 -3556.5429 0.012338549 0.04417009 0.059487271 -0.066641713 -3556.5429 0 1052200 -3556.5429 -3556.5429 0.001061188 -0.0018776708 0.0067343638 -0.0016731291 -3556.5429 0 1052300 -3556.5429 -3556.5429 1.8507587e-05 -0.00012249193 -2.6714694e-05 0.00020472939 -3556.5429 0 1052400 -3556.5429 -3556.5429 6.1191688e-06 4.4689491e-06 -4.121253e-07 1.4300683e-05 -3556.5429 0 1052413 -3556.5429 -3556.5429 2.7358218e-07 2.8350074e-06 -1.1449767e-05 9.4355062e-06 -3556.5429 0 Loop time of 0.655691 on 1 procs for 358 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 = -3556.54291236 -3556.54291238 -3556.54291238 Force two-norm initial, final = 0.0111972 1.60953e-08 Force max component initial, final = 0.0106843 1.2138e-08 Final line search alpha, max atom move = 1 1.2138e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57469 | 0.57469 | 0.57469 | 0.0 | 87.65 Neigh | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.28 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 2.98 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.06 Other | | 0.05917 | | | 9.02 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052413 -3554.286 -3554.286 11325.508 -1253.4307 -66.261669 35296.218 -3554.286 0 1052500 -3554.518 -3554.518 -419.56071 402.10402 -1172.699 -488.08718 -3554.518 0 1052600 -3554.5192 -3554.5192 -63.472942 11.541461 -126.58087 -75.379418 -3554.5192 0 1052700 -3554.5192 -3554.5192 16.840913 16.847529 21.437021 12.238189 -3554.5192 0 1052800 -3554.5193 -3554.5193 -1.7174918 -2.4255925 -2.4249276 -0.3019552 -3554.5193 0 1052900 -3554.5193 -3554.5193 0.019410323 0.10195953 -0.063592207 0.019863643 -3554.5193 0 1053000 -3554.5193 -3554.5193 -0.060592647 -0.18206831 0.12803714 -0.12774677 -3554.5193 0 1053100 -3554.5193 -3554.5193 -0.0038819901 -0.0086359865 -0.0035798933 0.00056990938 -3554.5193 0 1053200 -3554.5193 -3554.5193 -1.2719852e-07 3.431254e-07 1.7795474e-07 -9.0267569e-07 -3554.5193 0 1053249 -3554.5193 -3554.5193 8.2618908e-07 2.8857381e-07 9.0712432e-07 1.2828691e-06 -3554.5193 0 Loop time of 2.94369 on 1 procs for 836 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 = -3554.28603191 -3554.51925099 -3554.51925099 Force two-norm initial, final = 38.8787 1.71982e-09 Force max component initial, final = 37.4177 1.35997e-09 Final line search alpha, max atom move = 1 1.35997e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9216 | 1.9216 | 1.9216 | 0.0 | 65.28 Neigh | 0.65142 | 0.65142 | 0.65142 | 0.0 | 22.13 Comm | 0.13711 | 0.13711 | 0.13711 | 0.0 | 4.66 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.04 Other | | 0.2323 | | | 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: 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 = 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 : 1053249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053249 -3552.6427 -3552.6427 9497.8368 -1613.2685 109.58304 29997.196 -3552.6427 0 1053300 -3552.8081 -3552.8081 524.78883 621.11795 22.565918 930.68262 -3552.8081 0 1053400 -3552.8127 -3552.8127 -163.54771 -205.84806 -434.65979 149.86471 -3552.8127 0 1053500 -3552.8132 -3552.8132 7.8273285 16.798723 19.570327 -12.887065 -3552.8132 0 1053600 -3552.8132 -3552.8132 -4.5998187 -4.367992 -4.5320639 -4.8994001 -3552.8132 0 1053700 -3552.8132 -3552.8132 -2.5528044 -4.5672189 -4.5251828 1.4339884 -3552.8132 0 1053800 -3552.8132 -3552.8132 0.22996547 0.10116861 0.37042168 0.21830611 -3552.8132 0 1053900 -3552.8132 -3552.8132 0.021404573 -0.087663785 0.11739147 0.034486039 -3552.8132 0 1054000 -3552.8132 -3552.8132 -0.00010177848 -1.8814277e-05 -4.1039228e-05 -0.00024548195 -3552.8132 0 1054100 -3552.8132 -3552.8132 -1.4772755e-07 -1.203954e-06 -1.7860695e-06 2.5468409e-06 -3552.8132 0 1054136 -3552.8132 -3552.8132 -1.3711863e-07 -1.8865774e-07 -1.0248441e-07 -1.2021374e-07 -3552.8132 0 Loop time of 3.07416 on 1 procs for 887 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 = -3552.64266396 -3552.81322447 -3552.81322447 Force two-norm initial, final = 33.0605 3.43519e-10 Force max component initial, final = 31.8166 2.002e-10 Final line search alpha, max atom move = 1 2.002e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1561 | 2.1561 | 2.1561 | 0.0 | 70.13 Neigh | 0.50504 | 0.50504 | 0.50504 | 0.0 | 16.43 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 4.39 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.03 Other | | 0.2767 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 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 : 1054136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054136 -3551.2909 -3551.2909 7769.9406 -1620.6792 81.987634 24848.513 -3551.2909 0 1054200 -3551.4056 -3551.4056 -267.22988 -345.44966 -349.95312 -106.28687 -3551.4056 0 1054300 -3551.4092 -3551.4092 -74.480416 57.074003 -92.211165 -188.30409 -3551.4092 0 1054400 -3551.4092 -3551.4092 -14.363758 -0.52032004 -21.949535 -20.62142 -3551.4092 0 1054500 -3551.4092 -3551.4092 -5.0904199 -8.0862982 -4.3582035 -2.8267579 -3551.4092 0 1054600 -3551.4092 -3551.4092 -1.4470211 -4.2863413 -1.4774665 1.4227445 -3551.4092 0 1054700 -3551.4092 -3551.4092 -0.41083953 -0.46937582 -0.35928307 -0.40385971 -3551.4092 0 1054800 -3551.4092 -3551.4092 -0.0063297786 -0.005923964 -0.0047145906 -0.0083507812 -3551.4092 0 1054900 -3551.4092 -3551.4092 -2.5208621e-05 -5.43586e-05 6.096929e-06 -2.7364193e-05 -3551.4092 0 1054942 -3551.4092 -3551.4092 -4.7967511e-07 -6.6662082e-07 -3.0315003e-07 -4.6925448e-07 -3551.4092 0 Loop time of 2.6737 on 1 procs for 806 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 = -3551.29092152 -3551.40922402 -3551.40922402 Force two-norm initial, final = 27.3941 1.02445e-09 Force max component initial, final = 26.3675 7.07666e-10 Final line search alpha, max atom move = 1 7.07666e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8794 | 1.8794 | 1.8794 | 0.0 | 70.29 Neigh | 0.50669 | 0.50669 | 0.50669 | 0.0 | 18.95 Comm | 0.092849 | 0.092849 | 0.092849 | 0.0 | 3.47 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.03 Other | | 0.1937 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 274 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 : 1054942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054942 -3550.2162 -3550.2162 6019.1215 -1720.5112 14.503627 19763.372 -3550.2162 0 1055000 -3550.2897 -3550.2897 140.7601 33.32531 100.53163 288.42337 -3550.2897 0 1055100 -3550.2922 -3550.2922 -398.82287 -78.139417 -605.88846 -512.44074 -3550.2922 0 1055200 -3550.2923 -3550.2923 1.6986973 8.2516721 -1.7050908 -1.4504894 -3550.2923 0 1055300 -3550.2923 -3550.2923 4.7250764 3.2149106 -0.97934026 11.939659 -3550.2923 0 1055400 -3550.2923 -3550.2923 6.6784322 3.5307353 2.7553935 13.749168 -3550.2923 0 1055500 -3550.2923 -3550.2923 0.058752561 0.08554404 0.040709384 0.05000426 -3550.2923 0 1055600 -3550.2923 -3550.2923 0.0051696786 0.020865773 -0.014828758 0.0094720201 -3550.2923 0 1055700 -3550.2923 -3550.2923 -7.9697293e-05 -8.9623028e-05 -0.00016036966 1.0900804e-05 -3550.2923 0 1055800 -3550.2923 -3550.2923 -9.8179396e-09 3.2613487e-08 -1.2655351e-07 6.44862e-08 -3550.2923 0 1055854 -3550.2923 -3550.2923 7.74725e-08 8.5919407e-08 -2.0162296e-08 1.6666039e-07 -3550.2923 0 Loop time of 2.27707 on 1 procs for 912 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 = -3550.21620728 -3550.29228509 -3550.29228509 Force two-norm initial, final = 21.8201 2.2534e-10 Force max component initial, final = 20.9795 1.76916e-10 Final line search alpha, max atom move = 1 1.76916e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 65.67 Neigh | 0.47648 | 0.47648 | 0.47648 | 0.0 | 20.92 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 4.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2016 | | | 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: 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 = 226 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055854 -3549.4012 -3549.4012 4636.225 -1195.7 68.94821 15035.427 -3549.4012 0 1055900 -3549.4432 -3549.4432 -83.438698 -46.437671 -38.090383 -165.78804 -3549.4432 0 1056000 -3549.4457 -3549.4457 -10.135986 -11.201453 -14.017932 -5.188574 -3549.4457 0 1056100 -3549.4457 -3549.4457 29.93694 30.961453 10.687908 48.161459 -3549.4457 0 1056200 -3549.4457 -3549.4457 -0.78576194 -0.40433162 -0.74447851 -1.2084757 -3549.4457 0 1056300 -3549.4457 -3549.4457 1.2143979 0.31798295 0.39502646 2.9301844 -3549.4457 0 1056341 -3549.4457 -3549.4457 0.37796603 0.40017798 0.40281547 0.33090463 -3549.4457 0 Loop time of 1.15523 on 1 procs for 487 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 = -3549.40120452 -3549.44570279 -3549.44570279 Force two-norm initial, final = 16.584 0.000897505 Force max component initial, final = 15.9655 0.000427825 Final line search alpha, max atom move = 1 0.000427825 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78506 | 0.78506 | 0.78506 | 0.0 | 67.96 Neigh | 0.24036 | 0.24036 | 0.24036 | 0.0 | 20.81 Comm | 0.054648 | 0.054648 | 0.054648 | 0.0 | 4.73 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.07452 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 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 : 1056341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056341 -3548.8352 -3548.8352 3089.0014 -989.93779 80.293222 10176.649 -3548.8352 0 1056400 -3548.8559 -3548.8559 114.76729 65.5689 234.78259 43.950382 -3548.8559 0 1056500 -3548.8566 -3548.8566 8.947598 12.81184 10.950901 3.0800525 -3548.8566 0 1056600 -3548.8566 -3548.8566 -3.672025 -3.1155614 -6.4172919 -1.4832216 -3548.8566 0 1056700 -3548.8566 -3548.8566 -5.7133798 -2.5474671 -13.350377 -1.2422953 -3548.8566 0 1056800 -3548.8566 -3548.8566 2.9781369 7.4260635 -1.8412259 3.349573 -3548.8566 0 1056900 -3548.8566 -3548.8566 0.27933849 0.25781153 0.33665528 0.24354866 -3548.8566 0 1057000 -3548.8566 -3548.8566 1.058318 1.0138724 0.36935686 1.7917246 -3548.8566 0 1057100 -3548.8566 -3548.8566 1.1104394 0.18275792 1.8636181 1.2849421 -3548.8566 0 1057200 -3548.8566 -3548.8566 0.73904525 0.82385731 0.2155905 1.1776879 -3548.8566 0 1057300 -3548.8566 -3548.8566 -0.18838413 -0.22334075 -0.19309858 -0.14871307 -3548.8566 0 1057400 -3548.8566 -3548.8566 -0.00017309781 -0.00031821312 -9.3645396e-05 -0.00010743491 -3548.8566 0 1057457 -3548.8566 -3548.8566 1.1074744e-07 2.5249722e-06 1.3615212e-06 -3.5542512e-06 -3548.8566 0 Loop time of 3.88837 on 1 procs for 1116 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 = -3548.83516275 -3548.85660154 -3548.85660154 Force two-norm initial, final = 11.2556 5.63011e-08 Force max component initial, final = 10.8087 1.2216e-08 Final line search alpha, max atom move = 1 1.2216e-08 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8962 | 2.8962 | 2.8962 | 0.0 | 74.48 Neigh | 0.51121 | 0.51121 | 0.51121 | 0.0 | 13.15 Comm | 0.09888 | 0.09888 | 0.09888 | 0.0 | 2.54 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.03 Other | | 0.3805 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 218 Dangerous builds = 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 : 1057457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057457 -3548.5114 -3548.5114 1741.9881 -633.92609 24.188204 5835.7022 -3548.5114 0 1057500 -3548.5181 -3548.5181 158.29286 554.98961 -235.01137 154.90035 -3548.5181 0 1057600 -3548.5185 -3548.5185 26.316684 25.645071 -54.683196 107.98818 -3548.5185 0 1057700 -3548.5185 -3548.5185 -4.1034713 -6.7581946 -9.2448277 3.6926084 -3548.5185 0 1057800 -3548.5185 -3548.5185 -1.5902546 2.671486 1.380864 -8.8231137 -3548.5185 0 1057900 -3548.5185 -3548.5185 0.8880366 0.67316463 -0.30053828 2.2914834 -3548.5185 0 1058000 -3548.5185 -3548.5185 0.21851495 0.48242053 -0.059198833 0.23232314 -3548.5185 0 1058100 -3548.5185 -3548.5185 0.21279191 0.47002929 0.16290626 0.0054401769 -3548.5185 0 1058200 -3548.5185 -3548.5185 -0.14620433 -0.0702126 -0.33784923 -0.030551153 -3548.5185 0 1058300 -3548.5185 -3548.5185 -0.0071689371 -0.009876067 -0.0030898381 -0.0085409061 -3548.5185 0 1058400 -3548.5185 -3548.5185 -5.8038638e-05 -9.2906403e-05 -4.7827071e-05 -3.3382439e-05 -3548.5185 0 1058500 -3548.5185 -3548.5185 -6.8962971e-07 2.5380283e-06 -5.9775866e-07 -4.0091587e-06 -3548.5185 0 1058600 -3548.5185 -3548.5185 -1.8309812e-08 -4.4344543e-08 6.2360085e-09 -1.6820903e-08 -3548.5185 0 1058650 -3548.5185 -3548.5185 2.3278238e-07 4.2347847e-07 3.3788996e-07 -6.3021284e-08 -3548.5185 0 Loop time of 2.37226 on 1 procs for 1193 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 = -3548.51140746 -3548.51851796 -3548.51851796 Force two-norm initial, final = 6.45966 5.8813e-10 Force max component initial, final = 6.19921 4.49904e-10 Final line search alpha, max atom move = 1 4.49904e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8289 | 1.8289 | 1.8289 | 0.0 | 77.09 Neigh | 0.21532 | 0.21532 | 0.21532 | 0.0 | 9.08 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 4.32 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.05 Other | | 0.224 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1058650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058650 -3548.4219 -3548.4219 619.31213 87.428477 25.527833 1744.9801 -3548.4219 0 1058700 -3548.4225 -3548.4225 -80.190015 145.58725 -271.78953 -114.36776 -3548.4225 0 1058800 -3548.4225 -3548.4225 9.1109293 6.4182544 4.801698 16.112836 -3548.4225 0 1058900 -3548.4225 -3548.4225 -1.6912881 -2.1653124 -2.2095476 -0.69900432 -3548.4225 0 1059000 -3548.4225 -3548.4225 0.51594684 0.60601712 0.50833097 0.43349244 -3548.4225 0 1059100 -3548.4225 -3548.4225 -0.19115115 -0.15247645 -0.23228485 -0.18869216 -3548.4225 0 1059200 -3548.4225 -3548.4225 -0.024078863 -0.028262825 -0.011826008 -0.032147755 -3548.4225 0 1059300 -3548.4225 -3548.4225 -0.024453212 -0.034656074 -0.018519622 -0.020183939 -3548.4225 0 1059400 -3548.4225 -3548.4225 -0.00058981596 -0.00062223126 -0.00068572542 -0.0004614912 -3548.4225 0 1059483 -3548.4225 -3548.4225 -6.2919077e-08 -4.5255326e-08 3.0639052e-08 -1.7414096e-07 -3548.4225 0 Loop time of 1.58277 on 1 procs for 833 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 = -3548.42193425 -3548.42253941 -3548.42253941 Force two-norm initial, final = 1.91686 2.71948e-10 Force max component initial, final = 1.85385 1.85007e-10 Final line search alpha, max atom move = 1 1.85007e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 76.17 Neigh | 0.15382 | 0.15382 | 0.15382 | 0.0 | 9.72 Comm | 0.063632 | 0.063632 | 0.063632 | 0.0 | 4.02 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.05 Other | | 0.1587 | | | 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: 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 = 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 : 1059483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059483 -3548.5664 -3548.5664 -928.25798 102.34721 -269.46534 -2617.6558 -3548.5664 0 1059500 -3548.5676 -3548.5676 -47.857308 -120.33879 28.068873 -51.302007 -3548.5676 0 1059600 -3548.5678 -3548.5678 -21.784865 18.815382 -23.215622 -60.954356 -3548.5678 0 1059700 -3548.5678 -3548.5678 -4.1513358 -7.6635744 -6.0134036 1.2229706 -3548.5678 0 1059800 -3548.5678 -3548.5678 0.052646904 0.35340008 -0.12928273 -0.066176631 -3548.5678 0 1059900 -3548.5678 -3548.5678 0.051905441 -0.0051489184 0.087186014 0.073679229 -3548.5678 0 1060000 -3548.5678 -3548.5678 0.0011359529 0.010950389 0.0039105445 -0.011453075 -3548.5678 0 1060100 -3548.5678 -3548.5678 -0.00040370543 -0.00030283749 -0.00061917537 -0.00028910343 -3548.5678 0 1060200 -3548.5678 -3548.5678 2.3166668e-07 3.1510099e-06 -5.0774638e-06 2.621454e-06 -3548.5678 0 1060283 -3548.5678 -3548.5678 8.5817982e-07 2.5537663e-06 1.8418623e-07 -1.6341311e-07 -3548.5678 0 Loop time of 1.9696 on 1 procs for 800 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 = -3548.56639344 -3548.56778213 -3548.56778213 Force two-norm initial, final = 2.88818 2.7507e-09 Force max component initial, final = 2.78107 2.71305e-09 Final line search alpha, max atom move = 1 2.71305e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 74.83 Neigh | 0.20543 | 0.20543 | 0.20543 | 0.0 | 10.43 Comm | 0.084603 | 0.084603 | 0.084603 | 0.0 | 4.30 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.04 Other | | 0.2048 | | | 10.40 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: 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 = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060283 -3548.9467 -3548.9467 -1987.4036 636.9606 -111.3751 -6487.7962 -3548.9467 0 1060300 -3548.9544 -3548.9544 -793.65549 -945.16029 -1037.6418 -398.16441 -3548.9544 0 1060400 -3548.9558 -3548.9558 17.873573 -9.8814146 -14.65529 78.157423 -3548.9558 0 1060500 -3548.9559 -3548.9559 -28.349125 -45.111713 -43.220283 3.2846217 -3548.9559 0 1060600 -3548.9559 -3548.9559 0.47998364 -0.79720713 2.6411002 -0.40394211 -3548.9559 0 1060700 -3548.9559 -3548.9559 -0.1781793 -0.15712026 -0.11578046 -0.26163718 -3548.9559 0 1060800 -3548.9559 -3548.9559 -0.18085976 -0.37481008 0.00034301061 -0.16811221 -3548.9559 0 1060900 -3548.9559 -3548.9559 -0.26408971 -0.46048121 -0.10813716 -0.22365074 -3548.9559 0 1061000 -3548.9559 -3548.9559 0.18304903 -0.31565557 0.41935806 0.44544459 -3548.9559 0 1061054 -3548.9559 -3548.9559 -0.0081546198 0.020829188 0.0033270479 -0.048620095 -3548.9559 0 Loop time of 2.61548 on 1 procs for 771 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 = -3548.9466559 -3548.95586307 -3548.95586307 Force two-norm initial, final = 7.172 7.6051e-05 Force max component initial, final = 6.89246 5.16525e-05 Final line search alpha, max atom move = 1 5.16525e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9432 | 1.9432 | 1.9432 | 0.0 | 74.29 Neigh | 0.29239 | 0.29239 | 0.29239 | 0.0 | 11.18 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 4.70 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.03 Other | | 0.2558 | | | 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: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061054 -3549.5724 -3549.5724 -3258.803 798.90653 -105.56853 -10469.747 -3549.5724 0 1061100 -3549.5957 -3549.5957 22.602724 -108.58573 60.610771 115.78313 -3549.5957 0 1061200 -3549.5967 -3549.5967 29.240386 206.3305 -42.021928 -76.587417 -3549.5967 0 1061300 -3549.5968 -3549.5968 -1.458479 -3.3038405 -6.1802082 5.1086117 -3549.5968 0 1061400 -3549.5968 -3549.5968 -6.0468561 -5.8304925 -4.881036 -7.4290399 -3549.5968 0 1061500 -3549.5968 -3549.5968 -0.075141323 -0.20370551 -0.21311711 0.19139864 -3549.5968 0 1061600 -3549.5968 -3549.5968 0.03012908 0.13927452 0.0052090916 -0.05409637 -3549.5968 0 1061700 -3549.5968 -3549.5968 -0.098017174 -0.034342985 -0.048524307 -0.21118423 -3549.5968 0 1061792 -3549.5968 -3549.5968 -0.013054174 -0.00081790936 -0.015825682 -0.022518931 -3549.5968 0 Loop time of 2.41623 on 1 procs for 738 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.57240774 -3549.59675324 -3549.59675324 Force two-norm initial, final = 11.5513 4.81834e-05 Force max component initial, final = 11.1215 2.39207e-05 Final line search alpha, max atom move = 1 2.39207e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6706 | 1.6706 | 1.6706 | 0.0 | 69.14 Neigh | 0.44031 | 0.44031 | 0.44031 | 0.0 | 18.22 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 4.72 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.04 Other | | 0.1901 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 195 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 : 1061792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061792 -3550.4503 -3550.4503 -4469.1879 1132.4156 -27.69086 -14512.288 -3550.4503 0 1061800 -3550.482 -3550.482 -481.9459 -524.47167 547.10171 -1468.4677 -3550.482 0 1061900 -3550.4973 -3550.4973 -87.271847 -168.39123 21.446208 -114.87051 -3550.4973 0 1062000 -3550.4974 -3550.4974 19.709141 34.806355 -44.8257 69.146767 -3550.4974 0 1062100 -3550.4974 -3550.4974 0.10787837 2.5568174 -1.6819924 -0.55118992 -3550.4974 0 1062200 -3550.4974 -3550.4974 -0.062965782 -0.027437763 0.056261556 -0.21772114 -3550.4974 0 1062300 -3550.4974 -3550.4974 0.11282301 0.1496749 0.30160435 -0.11281021 -3550.4974 0 1062354 -3550.4974 -3550.4974 0.038183369 -0.016317534 -0.055395075 0.18626272 -3550.4974 0 Loop time of 2.30212 on 1 procs for 562 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 = -3550.45032038 -3550.49738115 -3550.49738115 Force two-norm initial, final = 16.0035 0.000213885 Force max component initial, final = 15.4129 0.000197821 Final line search alpha, max atom move = 1 0.000197821 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 69.81 Neigh | 0.43338 | 0.43338 | 0.43338 | 0.0 | 18.83 Comm | 0.066503 | 0.066503 | 0.066503 | 0.0 | 2.89 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.03 Other | | 0.1942 | | | 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: 59450 ave 59450 max 59450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59450 Ave neighs/atom = 512.5 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 : 1062354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062354 -3551.5932 -3551.5932 -5714.8266 1301.0151 -35.21614 -18410.279 -3551.5932 0 1062400 -3551.6656 -3551.6656 -467.43098 -509.00439 -1682.6535 789.36493 -3551.6656 0 1062500 -3551.6702 -3551.6702 59.510077 -21.200236 264.53924 -64.808775 -3551.6702 0 1062600 -3551.6706 -3551.6706 54.358268 1.9618154 109.88833 51.224661 -3551.6706 0 1062700 -3551.6706 -3551.6706 -4.3970472 -16.551231 -5.0812679 8.4413568 -3551.6706 0 1062800 -3551.6706 -3551.6706 6.0783013 -3.3565932 6.0526002 15.538897 -3551.6706 0 1062900 -3551.6706 -3551.6706 -0.12334114 -0.28068931 -0.50848591 0.41915178 -3551.6706 0 1063000 -3551.6706 -3551.6706 -0.23483073 -0.52128839 -0.24871421 0.065510405 -3551.6706 0 1063100 -3551.6706 -3551.6706 -0.00014120931 -0.0012735752 0.0010011292 -0.00015118201 -3551.6706 0 1063141 -3551.6706 -3551.6706 1.3547149e-06 1.3353768e-05 -8.5819892e-06 -7.0763437e-07 -3551.6706 0 Loop time of 3.15894 on 1 procs for 787 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 = -3551.59321454 -3551.67059425 -3551.67059425 Force two-norm initial, final = 20.2951 4.32498e-08 Force max component initial, final = 19.5479 1.41739e-08 Final line search alpha, max atom move = 1 1.41739e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2405 | 2.2405 | 2.2405 | 0.0 | 70.93 Neigh | 0.49576 | 0.49576 | 0.49576 | 0.0 | 15.69 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 5.29 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.03 Other | | 0.2545 | | | 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: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 216 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 : 1063141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063141 -3553.0177 -3553.0177 -6893.7033 1491.2047 17.369659 -22189.684 -3553.0177 0 1063200 -3553.1304 -3553.1304 186.59466 -115.03559 455.1534 219.66616 -3553.1304 0 1063300 -3553.133 -3553.133 -459.40883 -647.78831 63.368938 -793.8071 -3553.133 0 1063400 -3553.133 -3553.133 -0.37599215 -6.6954904 28.462108 -22.894594 -3553.133 0 1063500 -3553.133 -3553.133 -3.9927751 -5.9636268 2.2834431 -8.2981417 -3553.133 0 1063600 -3553.133 -3553.133 0.25561371 0.26295349 0.28562141 0.21826624 -3553.133 0 1063700 -3553.133 -3553.133 -0.10489384 0.15727414 -0.20980553 -0.26215013 -3553.133 0 1063800 -3553.133 -3553.133 -0.081115799 0.26930851 -0.29470933 -0.21794658 -3553.133 0 1063900 -3553.133 -3553.133 -0.0014200252 -0.0053145972 0.0056708573 -0.0046163358 -3553.133 0 1064000 -3553.133 -3553.133 -0.0050615516 -0.0054715578 -0.0026540411 -0.007059056 -3553.133 0 1064100 -3553.133 -3553.133 0.00037415365 0.00037305662 0.00075420615 -4.8018185e-06 -3553.133 0 1064200 -3553.133 -3553.133 1.8982332e-06 -0.00012705514 0.00012881152 3.9383224e-06 -3553.133 0 1064300 -3553.133 -3553.133 4.338391e-07 7.0771947e-07 2.4277522e-06 -1.8339544e-06 -3553.133 0 1064359 -3553.133 -3553.133 -1.2964838e-08 -2.5744757e-08 3.4680423e-11 -1.3184439e-08 -3553.133 0 Loop time of 3.45013 on 1 procs for 1218 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 = -3553.01768807 -3553.13304571 -3553.13304571 Force two-norm initial, final = 24.4655 8.62943e-11 Force max component initial, final = 23.5532 2.73148e-11 Final line search alpha, max atom move = 1 2.73148e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4927 | 2.4927 | 2.4927 | 0.0 | 72.25 Neigh | 0.49828 | 0.49828 | 0.49828 | 0.0 | 14.44 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 3.48 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.04 Other | | 0.3374 | | | 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: 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 = 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 : 1064359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064359 -3554.7405 -3554.7405 -8245.4865 1328.8556 -67.724959 -25997.59 -3554.7405 0 1064400 -3554.8926 -3554.8926 -900.22719 1091.3665 -1746.0407 -2046.0075 -3554.8926 0 1064500 -3554.9021 -3554.9021 7.7265448 -3.3610426 -16.710953 43.25163 -3554.9021 0 1064600 -3554.9021 -3554.9021 9.6951271 6.9922558 11.576147 10.516978 -3554.9021 0 1064700 -3554.9021 -3554.9021 6.1825857 9.0284137 8.462312 1.0570316 -3554.9021 0 1064800 -3554.9021 -3554.9021 -10.073657 -17.390135 -19.445017 6.6141798 -3554.9021 0 1064900 -3554.9021 -3554.9021 -0.1081386 -0.10908827 -0.21018126 -0.0051462592 -3554.9021 0 1064922 -3554.9021 -3554.9021 -0.17226822 -1.3454492 0.43917214 0.38947241 -3554.9021 0 Loop time of 1.53216 on 1 procs for 563 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 = -3554.74047305 -3554.9021348 -3554.9021348 Force two-norm initial, final = 28.6438 0.00155971 Force max component initial, final = 27.5842 0.00142683 Final line search alpha, max atom move = 1 0.00142683 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95242 | 0.95242 | 0.95242 | 0.0 | 62.16 Neigh | 0.38699 | 0.38699 | 0.38699 | 0.0 | 25.26 Comm | 0.061038 | 0.061038 | 0.061038 | 0.0 | 3.98 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.04 Other | | 0.1309 | | | 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: 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 = 258 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 : 1064922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064922 -3556.775 -3556.775 -9531.7955 986.77847 46.792117 -29628.957 -3556.775 0 1065000 -3556.9839 -3556.9839 -299.02997 -1230.2379 926.03847 -592.89051 -3556.9839 0 1065100 -3556.9897 -3556.9897 -31.235941 -4.5131739 -295.10152 205.90687 -3556.9897 0 1065200 -3556.9898 -3556.9898 27.691916 64.042715 64.431504 -45.398471 -3556.9898 0 1065300 -3556.9898 -3556.9898 -4.8291404 6.6466741 -6.3447918 -14.789303 -3556.9898 0 1065400 -3556.9898 -3556.9898 0.054753118 -4.993656 1.0072782 4.1506371 -3556.9898 0 1065500 -3556.9898 -3556.9898 -0.5356729 -1.6198953 -1.3701744 1.3830511 -3556.9898 0 1065600 -3556.9898 -3556.9898 0.42390019 0.39630915 0.49939685 0.37599457 -3556.9898 0 1065700 -3556.9898 -3556.9898 0.011177623 0.014908839 0.0038508796 0.014773149 -3556.9898 0 1065800 -3556.9898 -3556.9898 1.0703256e-05 1.5139529e-05 3.6128523e-06 1.3357386e-05 -3556.9898 0 1065895 -3556.9898 -3556.9898 -1.8397759e-08 1.4764174e-08 -1.7581902e-07 1.0586157e-07 -3556.9898 0 Loop time of 3.17592 on 1 procs for 973 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 = -3556.7749997 -3556.98979246 -3556.98979246 Force two-norm initial, final = 32.6311 2.94448e-10 Force max component initial, final = 31.4227 1.86376e-10 Final line search alpha, max atom move = 1 1.86376e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.247 | 2.247 | 2.247 | 0.0 | 70.75 Neigh | 0.56713 | 0.56713 | 0.56713 | 0.0 | 17.86 Comm | 0.095868 | 0.095868 | 0.095868 | 0.0 | 3.02 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.04 Other | | 0.2643 | | | 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: 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 = 286 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065895 -3559.1275 -3559.1275 -10849.756 437.01639 213.91511 -33200.2 -3559.1275 0 1065900 -3559.3012 -3559.3012 -14077.304 -8905.6389 -8772.5974 -24553.676 -3559.3012 0 1066000 -3559.3994 -3559.3994 146.7773 -749.826 551.12457 639.03333 -3559.3994 0 1066100 -3559.4005 -3559.4005 -132.06433 -171.69123 -91.751874 -132.74988 -3559.4005 0 1066200 -3559.4006 -3559.4006 -5.6082151 -5.6262514 -6.9860132 -4.2123807 -3559.4006 0 1066300 -3559.4006 -3559.4006 0.40908879 -2.2008274 -1.2370228 4.6651166 -3559.4006 0 1066400 -3559.4006 -3559.4006 -1.4938277 -1.5277639 -1.748237 -1.2054822 -3559.4006 0 1066500 -3559.4006 -3559.4006 0.09087142 0.45336371 -0.25728171 0.076532259 -3559.4006 0 1066600 -3559.4006 -3559.4006 1.8727005e-08 -3.8626525e-07 2.4029013e-06 -1.960455e-06 -3559.4006 0 1066676 -3559.4006 -3559.4006 2.1606887e-08 -2.6753889e-08 -1.8227969e-07 2.7385424e-07 -3559.4006 0 Loop time of 2.45607 on 1 procs for 781 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 = -3559.12752679 -3559.40058192 -3559.40058192 Force two-norm initial, final = 36.5439 7.60142e-10 Force max component initial, final = 35.1917 2.90288e-10 Final line search alpha, max atom move = 1 2.90288e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5942 | 1.5942 | 1.5942 | 0.0 | 64.91 Neigh | 0.50686 | 0.50686 | 0.50686 | 0.0 | 20.64 Comm | 0.080395 | 0.080395 | 0.080395 | 0.0 | 3.27 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.2734 | | | 11.13 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: 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 = 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 : 1066676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066676 -3561.7856 -3561.7856 -11927.776 -469.21752 407.45452 -35721.566 -3561.7856 0 1066700 -3562.0756 -3562.0756 5884.5927 8628.1683 2381.7553 6643.8546 -3562.0756 0 1066800 -3562.1123 -3562.1123 -131.80838 -51.839759 24.695602 -368.28098 -3562.1123 0 1066900 -3562.1128 -3562.1128 27.490175 -0.855584 85.362193 -2.036083 -3562.1128 0 1067000 -3562.1129 -3562.1129 11.976578 2.3874636 -47.003686 80.545956 -3562.1129 0 1067100 -3562.1129 -3562.1129 8.0001903 11.038259 3.0614956 9.9008161 -3562.1129 0 1067200 -3562.1129 -3562.1129 -0.3308777 1.0669439 -1.1239088 -0.93566825 -3562.1129 0 1067300 -3562.1129 -3562.1129 0.15274956 0.92501663 -0.68493619 0.21816825 -3562.1129 0 1067400 -3562.1129 -3562.1129 -0.15579771 -0.14539649 -0.12839416 -0.19360249 -3562.1129 0 1067496 -3562.1129 -3562.1129 -0.0065029613 0.029496086 -0.029476299 -0.01952867 -3562.1129 0 Loop time of 3.04691 on 1 procs for 820 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 = -3561.78559991 -3562.11288091 -3562.11288091 Force two-norm initial, final = 39.3602 5.21715e-05 Force max component initial, final = 37.8422 3.12244e-05 Final line search alpha, max atom move = 1 3.12244e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1149 | 2.1149 | 2.1149 | 0.0 | 69.41 Neigh | 0.50739 | 0.50739 | 0.50739 | 0.0 | 16.65 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 3.83 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.04 Other | | 0.3065 | | | 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: 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 = 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 : 1067496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067496 -3564.6934 -3564.6934 -12607.016 -1466.1942 993.05354 -37347.906 -3564.6934 0 1067500 -3564.9098 -3564.9098 9111.1252 22451.934 20943.773 -16062.331 -3564.9098 0 1067600 -3565.0589 -3565.0589 -425.03615 -623.89224 -990.97387 339.75765 -3565.0589 0 1067700 -3565.0606 -3565.0606 32.939834 -60.28784 -231.28766 390.395 -3565.0606 0 1067800 -3565.0607 -3565.0607 -23.618235 -46.273851 -15.966151 -8.6147019 -3565.0607 0 1067900 -3565.0607 -3565.0607 -1.4455902 1.4438694 -6.4455784 0.66493844 -3565.0607 0 1068000 -3565.0607 -3565.0607 -2.3980556 -3.0214448 -5.6974066 1.5246847 -3565.0607 0 1068100 -3565.0607 -3565.0607 1.6366025 2.5364492 1.0838508 1.2895073 -3565.0607 0 1068192 -3565.0607 -3565.0607 0.075340059 1.5253949 -0.62338561 -0.67598916 -3565.0607 0 Loop time of 3.30416 on 1 procs for 696 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 = -3564.69340117 -3565.06071133 -3565.06071133 Force two-norm initial, final = 41.2211 0.00197527 Force max component initial, final = 39.5404 0.00161372 Final line search alpha, max atom move = 1 0.00161372 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1361 | 2.1361 | 2.1361 | 0.0 | 64.65 Neigh | 0.73968 | 0.73968 | 0.73968 | 0.0 | 22.39 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 3.33 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.3172 | | | 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: 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 = 304 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068192 -3567.7291 -3567.7291 -12860.457 -2999.2269 1778.3677 -37360.511 -3567.7291 0 1068200 -3568.0003 -3568.0003 -25402.056 -17217.621 -35627.185 -23361.361 -3568.0003 0 1068300 -3568.1047 -3568.1047 -839.92102 -1916.457 -296.76554 -306.54051 -3568.1047 0 1068400 -3568.1062 -3568.1062 2.7488983 111.82485 -212.07013 108.49197 -3568.1062 0 1068500 -3568.1063 -3568.1063 13.844805 16.575266 12.280407 12.678742 -3568.1063 0 1068600 -3568.1063 -3568.1063 -5.0748949 -6.7225337 -24.556756 16.054605 -3568.1063 0 1068700 -3568.1063 -3568.1063 -1.091562 -7.4043861 -7.54673 11.67643 -3568.1063 0 1068800 -3568.1063 -3568.1063 7.6184525 16.362348 15.186318 -8.6933085 -3568.1063 0 1068900 -3568.1063 -3568.1063 0.42171922 0.13191688 -0.27631981 1.4095606 -3568.1063 0 1068944 -3568.1063 -3568.1063 -0.077709181 -0.098666727 -0.10512571 -0.02933511 -3568.1063 0 Loop time of 3.70701 on 1 procs for 752 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 = -3567.72913265 -3568.1063332 -3568.1063332 Force two-norm initial, final = 41.3898 0.00017662 Force max component initial, final = 39.5285 0.000111158 Final line search alpha, max atom move = 1 0.000111158 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2647 | 2.2647 | 2.2647 | 0.0 | 61.09 Neigh | 0.9044 | 0.9044 | 0.9044 | 0.0 | 24.40 Comm | 0.19576 | 0.19576 | 0.19576 | 0.0 | 5.28 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.3409 | | | 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: 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 = 371 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068944 -3570.6834 -3570.6834 -12261.589 -4865.5018 2967.7912 -34887.057 -3570.6834 0 1069000 -3571.007 -3571.007 -2938.4811 -1133.2575 -5453.675 -2228.5108 -3571.007 0 1069100 -3571.016 -3571.016 201.86315 234.91081 -144.38862 515.06725 -3571.016 0 1069200 -3571.0162 -3571.0162 89.80696 95.393945 20.349813 153.67712 -3571.0162 0 1069300 -3571.0163 -3571.0163 -2.3371527 -0.33502038 -1.6385331 -5.0379047 -3571.0163 0 1069400 -3571.0163 -3571.0163 5.1564835 7.1798445 8.3997403 -0.11013442 -3571.0163 0 1069500 -3571.0163 -3571.0163 0.067925342 0.2220523 -0.37947195 0.36119568 -3571.0163 0 1069600 -3571.0163 -3571.0163 0.25317212 -0.074415872 0.25226458 0.58166764 -3571.0163 0 1069700 -3571.0163 -3571.0163 0.068160723 0.11606274 0.07222276 0.016196667 -3571.0163 0 1069800 -3571.0163 -3571.0163 -0.036313906 -0.021617951 -0.070331959 -0.016991809 -3571.0163 0 1069900 -3571.0163 -3571.0163 -0.00065135665 -0.0012306649 -0.00059310998 -0.0001302951 -3571.0163 0 1070000 -3571.0163 -3571.0163 1.3900762e-09 5.671523e-07 -1.5290177e-06 9.6603567e-07 -3571.0163 0 1070100 -3571.0163 -3571.0163 7.1527505e-07 6.4231226e-07 8.6541961e-07 6.3809327e-07 -3571.0163 0 1070144 -3571.0163 -3571.0163 -9.199094e-09 2.0825161e-08 -6.2105179e-08 1.3682735e-08 -3571.0163 0 Loop time of 5.11784 on 1 procs for 1200 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 = -3570.68340159 -3571.01625597 -3571.01625597 Force two-norm initial, final = 38.9981 8.38765e-11 Force max component initial, final = 36.8882 6.56275e-11 Final line search alpha, max atom move = 1 6.56275e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7865 | 3.7865 | 3.7865 | 0.0 | 73.99 Neigh | 0.71834 | 0.71834 | 0.71834 | 0.0 | 14.04 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 2.74 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.013804 | 0.013804 | 0.013804 | 0.0 | 0.27 Other | | 0.4585 | | | 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: 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 = 264 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 : 1070144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070144 -3573.2323 -3573.2323 -10620.121 -6942.421 4518.7642 -29436.705 -3573.2323 0 1070200 -3573.4593 -3573.4593 -546.05703 -900.64432 -414.12007 -323.4067 -3573.4593 0 1070300 -3573.4658 -3573.4658 -104.70315 -196.32131 -84.915361 -32.872792 -3573.4658 0 1070400 -3573.4659 -3573.4659 -5.3527168 -7.0472363 -1.2468584 -7.7640558 -3573.4659 0 1070500 -3573.4659 -3573.4659 -2.4466696 0.16819853 -0.8016682 -6.7065391 -3573.4659 0 1070600 -3573.4659 -3573.4659 -0.71011167 -0.24260113 -1.0266598 -0.86107412 -3573.4659 0 1070700 -3573.4659 -3573.4659 -0.084522151 0.17527668 -0.71671786 0.28787473 -3573.4659 0 1070800 -3573.4659 -3573.4659 -0.0039981907 -0.0057277162 -0.022815771 0.016548915 -3573.4659 0 1070900 -3573.4659 -3573.4659 6.9795755e-05 0.00024399232 7.7236761e-05 -0.00011184182 -3573.4659 0 1071000 -3573.4659 -3573.4659 7.8384425e-07 9.7991446e-07 6.347062e-07 7.3691209e-07 -3573.4659 0 1071054 -3573.4659 -3573.4659 -1.8694393e-08 -4.4097225e-09 -1.4710038e-07 9.5426925e-08 -3573.4659 0 Loop time of 4.03378 on 1 procs for 910 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 = -3573.23234985 -3573.46591348 -3573.46591348 Force two-norm initial, final = 33.6647 2.60056e-10 Force max component initial, final = 31.1076 1.55359e-10 Final line search alpha, max atom move = 1 1.55359e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9745 | 2.9745 | 2.9745 | 0.0 | 73.74 Neigh | 0.58402 | 0.58402 | 0.58402 | 0.0 | 14.48 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 2.95 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.03 Other | | 0.3549 | | | 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: 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 = 276 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 : 1071054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071054 -3575.0168 -3575.0168 -7559.7622 -9170.792 6541.5961 -20050.091 -3575.0168 0 1071100 -3575.1193 -3575.1193 41.089531 1749.7207 -1015.0043 -611.44776 -3575.1193 0 1071200 -3575.1245 -3575.1245 23.107619 -2.1635902 36.294854 35.191592 -3575.1245 0 1071300 -3575.1246 -3575.1246 -13.256378 -35.281912 -1.3552906 -3.1319331 -3575.1246 0 1071400 -3575.1246 -3575.1246 -32.019965 -36.875591 -73.484273 14.299969 -3575.1246 0 1071500 -3575.1246 -3575.1246 3.7567534 5.688397 0.15830595 5.4235572 -3575.1246 0 1071600 -3575.1246 -3575.1246 3.3803619 1.2096316 5.9712697 2.9601844 -3575.1246 0 1071700 -3575.1246 -3575.1246 0.66262205 0.43453897 0.7827606 0.77056657 -3575.1246 0 1071800 -3575.1246 -3575.1246 0.56901439 0.46604924 0.5205501 0.72044385 -3575.1246 0 1071900 -3575.1246 -3575.1246 -0.0013769351 -0.017684398 0.024705116 -0.011151524 -3575.1246 0 1072000 -3575.1246 -3575.1246 -0.00083039241 -0.00052653279 -0.00088393272 -0.0010807117 -3575.1246 0 1072052 -3575.1246 -3575.1246 2.8768786e-06 5.4300205e-06 -7.6384791e-06 1.0839094e-05 -3575.1246 0 Loop time of 4.36088 on 1 procs for 998 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 = -3575.01680998 -3575.1245921 -3575.1245921 Force two-norm initial, final = 25.1499 3.05395e-08 Force max component initial, final = 21.1785 1.14501e-08 Final line search alpha, max atom move = 1 1.14501e-08 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1334 | 3.1334 | 3.1334 | 0.0 | 71.85 Neigh | 0.64744 | 0.64744 | 0.64744 | 0.0 | 14.85 Comm | 0.13059 | 0.13059 | 0.13059 | 0.0 | 2.99 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.03 Other | | 0.4479 | | | 10.27 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: 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 = 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 : 1072052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072052 -3575.7858 -3575.7858 -3067.2817 -9494.2434 8534.921 -8242.5228 -3575.7858 0 1072100 -3575.8052 -3575.8052 -90.682324 -44.207965 -48.10568 -179.73333 -3575.8052 0 1072200 -3575.8059 -3575.8059 14.157942 26.162669 0.98357303 15.327583 -3575.8059 0 1072300 -3575.8059 -3575.8059 -1.2214133 6.6318852 -32.320301 22.024176 -3575.8059 0 1072400 -3575.8059 -3575.8059 10.813875 -6.9349999 18.125269 21.251355 -3575.8059 0 1072500 -3575.8059 -3575.8059 -4.2314813 -2.7920723 -5.2130718 -4.6893 -3575.8059 0 1072600 -3575.8059 -3575.8059 -0.006957792 -0.00063020661 -0.0082480066 -0.011995163 -3575.8059 0 1072700 -3575.8059 -3575.8059 -0.00025267458 -0.00039875975 0.0012040052 -0.0015632691 -3575.8059 0 1072800 -3575.8059 -3575.8059 3.4903448e-06 -2.2709665e-05 -3.4343634e-05 6.7524333e-05 -3575.8059 0 1072891 -3575.8059 -3575.8059 -5.8744493e-08 -6.3093199e-08 -5.7615192e-08 -5.5525088e-08 -3575.8059 0 Loop time of 3.50528 on 1 procs for 839 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 = -3575.78576368 -3575.80594162 -3575.80594162 Force two-norm initial, final = 16.2783 2.1874e-10 Force max component initial, final = 10.0256 6.66321e-11 Final line search alpha, max atom move = 1 6.66321e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5577 | 2.5577 | 2.5577 | 0.0 | 72.97 Neigh | 0.47741 | 0.47741 | 0.47741 | 0.0 | 13.62 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 4.23 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.013338 | 0.013338 | 0.013338 | 0.0 | 0.38 Other | | 0.3084 | | | 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: 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 = 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 : 1072891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072891 -3575.5776 -3575.5776 1061.378 -9454.5123 9821.8108 2816.8353 -3575.5776 0 1072900 -3575.5818 -3575.5818 150.96929 172.7953 165.60684 114.50572 -3575.5818 0 1073000 -3575.5824 -3575.5824 -8.2581764 13.348905 -0.23757424 -37.88586 -3575.5824 0 1073100 -3575.5824 -3575.5824 0.17089826 -0.29368411 0.78851167 0.017867216 -3575.5824 0 1073200 -3575.5824 -3575.5824 -0.50056347 -0.80157034 -0.30050028 -0.39961979 -3575.5824 0 1073300 -3575.5824 -3575.5824 -0.32943437 -0.65521062 0.20354168 -0.53663418 -3575.5824 0 1073400 -3575.5824 -3575.5824 -0.02378284 -0.065873424 -0.039640871 0.034165776 -3575.5824 0 1073500 -3575.5824 -3575.5824 -0.01805389 0.02021844 -0.01246832 -0.061911789 -3575.5824 0 1073600 -3575.5824 -3575.5824 0.002977352 0.043730518 0.025245948 -0.06004441 -3575.5824 0 1073700 -3575.5824 -3575.5824 2.6162314e-05 -0.00064428161 0.00043484822 0.00028792034 -3575.5824 0 1073747 -3575.5824 -3575.5824 -2.694509e-05 8.2706936e-05 -0.00028039608 0.00011685387 -3575.5824 0 Loop time of 3.40846 on 1 procs for 856 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 = -3575.57764977 -3575.58238272 -3575.58238272 Force two-norm initial, final = 14.7282 3.33389e-07 Force max component initial, final = 10.3703 2.95987e-07 Final line search alpha, max atom move = 1 2.95987e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.692 | 2.692 | 2.692 | 0.0 | 78.98 Neigh | 0.25045 | 0.25045 | 0.25045 | 0.0 | 7.35 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 3.98 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.03 Other | | 0.329 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 104 Dangerous builds = 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 : 1073747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073747 -3574.6949 -3574.6949 4167.9799 -8551.9787 10125.472 10930.446 -3574.6949 0 1073800 -3574.7249 -3574.7249 108.39655 -579.7014 702.26722 202.62382 -3574.7249 0 1073900 -3574.726 -3574.726 31.690074 -20.211177 55.05816 60.223239 -3574.726 0 1074000 -3574.726 -3574.726 12.937808 23.244783 2.1412063 13.427433 -3574.726 0 1074100 -3574.726 -3574.726 6.5214322 -19.329694 33.207466 5.6865243 -3574.726 0 1074200 -3574.726 -3574.726 -1.4542607 -3.7540886 -1.1364972 0.52780361 -3574.726 0 1074300 -3574.726 -3574.726 -0.50641087 0.10477595 -0.82163049 -0.80237806 -3574.726 0 1074400 -3574.726 -3574.726 0.24942069 0.81767745 -0.20162063 0.13220525 -3574.726 0 1074468 -3574.726 -3574.726 0.34424749 0.22134108 0.51426575 0.29713563 -3574.726 0 Loop time of 3.2271 on 1 procs for 721 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 = -3574.69488294 -3574.72604623 -3574.72604623 Force two-norm initial, final = 18.5008 0.000677901 Force max component initial, final = 11.5413 0.000542969 Final line search alpha, max atom move = 1 0.000542969 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2167 | 2.2167 | 2.2167 | 0.0 | 68.69 Neigh | 0.60468 | 0.60468 | 0.60468 | 0.0 | 18.74 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 3.59 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.03 Other | | 0.2886 | | | 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: 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 = 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 : 1074468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074468 -3573.5035 -3573.5035 5999.0608 -6971.2314 9559.0336 15409.38 -3573.5035 0 1074500 -3573.555 -3573.555 965.55075 553.19781 1607.3508 736.10364 -3573.555 0 1074600 -3573.5599 -3573.5599 17.859929 38.046261 -146.80843 162.34196 -3573.5599 0 1074700 -3573.56 -3573.56 -6.1890434 -12.691529 -1.8026594 -4.0729421 -3573.56 0 1074800 -3573.5601 -3573.5601 -9.8521842 12.032479 -27.048579 -14.540453 -3573.5601 0 1074900 -3573.5601 -3573.5601 -1.0793342 -1.0823087 -1.1273503 -1.0283436 -3573.5601 0 1075000 -3573.5601 -3573.5601 1.8543309 0.28434267 3.1913859 2.0872643 -3573.5601 0 1075100 -3573.5601 -3573.5601 -1.7105023 -1.0833849 -0.68478307 -3.363339 -3573.5601 0 1075200 -3573.5601 -3573.5601 0.017441868 -0.04056159 -0.12150633 0.21439352 -3573.5601 0 1075300 -3573.5601 -3573.5601 -0.0048957459 0.0036979641 -0.012831378 -0.0055538237 -3573.5601 0 1075400 -3573.5601 -3573.5601 -0.00029145631 -0.000261341 -0.00049692346 -0.00011610447 -3573.5601 0 1075500 -3573.5601 -3573.5601 -3.5293955e-06 -2.8033516e-06 -2.6832263e-06 -5.1016085e-06 -3573.5601 0 1075586 -3573.5601 -3573.5601 4.5241486e-07 4.6071312e-09 6.9855052e-07 6.5408694e-07 -3573.5601 0 Loop time of 4.80033 on 1 procs for 1118 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 = -3573.50352777 -3573.56005689 -3573.56005689 Force two-norm initial, final = 21.1244 1.0426e-09 Force max component initial, final = 16.2729 7.37746e-10 Final line search alpha, max atom move = 1 7.37746e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2431 | 3.2431 | 3.2431 | 0.0 | 67.56 Neigh | 0.74523 | 0.74523 | 0.74523 | 0.0 | 15.52 Comm | 0.17455 | 0.17455 | 0.17455 | 0.0 | 3.64 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.03 Other | | 0.6357 | | | 13.24 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: 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 = 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 : 1075586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075586 -3572.2854 -3572.2854 6471.7992 -5687.255 8431.7106 16670.942 -3572.2854 0 1075600 -3572.3347 -3572.3347 768.75608 -1475.5969 1083.851 2698.0142 -3572.3347 0 1075700 -3572.3471 -3572.3471 -159.15194 -133.58855 -106.06628 -237.80098 -3572.3471 0 1075800 -3572.3473 -3572.3473 -11.264909 -25.517984 -25.747076 17.470333 -3572.3473 0 1075900 -3572.3473 -3572.3473 -9.5258119 -4.7957538 -10.462588 -13.319095 -3572.3473 0 1076000 -3572.3473 -3572.3473 0.0028168232 -0.47834592 0.52759681 -0.040800422 -3572.3473 0 1076100 -3572.3473 -3572.3473 -0.23617067 -0.30418203 -0.020175873 -0.3841541 -3572.3473 0 1076200 -3572.3473 -3572.3473 -0.043199535 0.0070899809 -0.063286967 -0.073401619 -3572.3473 0 1076300 -3572.3473 -3572.3473 0.00071156822 -0.0088370672 -0.0042619179 0.01523369 -3572.3473 0 1076400 -3572.3473 -3572.3473 -4.4650229e-06 2.9100441e-07 -9.7440172e-06 -3.942056e-06 -3572.3473 0 1076500 -3572.3473 -3572.3473 1.3300494e-06 2.675009e-06 1.3586808e-06 -4.3541654e-08 -3572.3473 0 1076525 -3572.3473 -3572.3473 -9.1627964e-07 -9.74599e-07 -1.1705713e-06 -6.0366859e-07 -3572.3473 0 Loop time of 3.94584 on 1 procs for 939 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 = -3572.28543792 -3572.34734578 -3572.34734578 Force two-norm initial, final = 21.2929 1.73649e-09 Force max component initial, final = 17.609 1.23661e-09 Final line search alpha, max atom move = 1 1.23661e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.845 | 2.845 | 2.845 | 0.0 | 72.10 Neigh | 0.53736 | 0.53736 | 0.53736 | 0.0 | 13.62 Comm | 0.17186 | 0.17186 | 0.17186 | 0.0 | 4.36 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.03 Other | | 0.3901 | | | 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: 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 = 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 : 1076525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076525 -3571.2082 -3571.2082 5551.8552 -4538.5512 6659.5087 14534.608 -3571.2082 0 1076600 -3571.2555 -3571.2555 -548.65101 -627.54261 -667.50067 -350.90976 -3571.2555 0 1076700 -3571.2573 -3571.2573 12.878837 19.421047 4.8133653 14.4021 -3571.2573 0 1076800 -3571.2573 -3571.2573 -2.8099016 -2.3157907 3.1910339 -9.304948 -3571.2573 0 1076900 -3571.2573 -3571.2573 -3.7756454 -0.87760743 -4.5417767 -5.9075519 -3571.2573 0 1077000 -3571.2573 -3571.2573 -1.6747875 -1.8230706 -0.8998682 -2.3014236 -3571.2573 0 1077100 -3571.2573 -3571.2573 -0.26250963 -0.95151541 -0.16235378 0.3263403 -3571.2573 0 1077200 -3571.2573 -3571.2573 -0.0040231985 -0.014805168 0.0029693162 -0.00023374396 -3571.2573 0 1077300 -3571.2573 -3571.2573 0.0014906127 0.0078992927 -0.013778314 0.010350859 -3571.2573 0 1077400 -3571.2573 -3571.2573 0.0013982973 0.0036423647 -0.0014944464 0.0020469736 -3571.2573 0 1077500 -3571.2573 -3571.2573 2.6637874e-05 7.5666552e-05 -3.0484846e-06 7.2955528e-06 -3571.2573 0 1077600 -3571.2573 -3571.2573 -1.1022193e-07 -1.9400641e-08 -1.982505e-07 -1.1301465e-07 -3571.2573 0 1077700 -3571.2573 -3571.2573 -9.0802167e-08 -9.3573308e-08 -6.0476161e-08 -1.1835703e-07 -3571.2573 0 1077744 -3571.2573 -3571.2573 -1.3133119e-07 -1.8898951e-07 -1.8156379e-07 -2.3440286e-08 -3571.2573 0 Loop time of 4.92889 on 1 procs for 1219 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 = -3571.2081934 -3571.25733262 -3571.25733262 Force two-norm initial, final = 18.184 2.82241e-10 Force max component initial, final = 15.3561 1.99734e-10 Final line search alpha, max atom move = 1 1.99734e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6057 | 3.6057 | 3.6057 | 0.0 | 73.15 Neigh | 0.56616 | 0.56616 | 0.56616 | 0.0 | 11.49 Comm | 0.17526 | 0.17526 | 0.17526 | 0.0 | 3.56 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.03 Other | | 0.5798 | | | 11.76 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: 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 = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077744 -3570.3599 -3570.3599 4427.0184 -3241.416 4940.6496 11581.822 -3570.3599 0 1077800 -3570.3895 -3570.3895 -219.58939 759.03284 -925.1331 -492.66792 -3570.3895 0 1077900 -3570.3909 -3570.3909 14.748198 34.770498 11.646741 -2.1726437 -3570.3909 0 1078000 -3570.3909 -3570.3909 -17.46255 -30.823106 8.5493935 -30.113937 -3570.3909 0 1078100 -3570.3909 -3570.3909 -0.045890813 0.1390887 -1.9302849 1.6535238 -3570.3909 0 1078200 -3570.3909 -3570.3909 -0.36862514 0.34517282 -1.1646375 -0.28641073 -3570.3909 0 1078300 -3570.3909 -3570.3909 -0.0014108461 0.04825805 -0.024030993 -0.028459596 -3570.3909 0 1078400 -3570.3909 -3570.3909 -0.091369852 -0.14053934 -0.06698358 -0.066586635 -3570.3909 0 1078500 -3570.3909 -3570.3909 0.054917399 0.064237056 0.059286038 0.041229104 -3570.3909 0 1078600 -3570.3909 -3570.3909 2.148587e-06 -2.7428928e-05 -1.7184893e-05 5.1059582e-05 -3570.3909 0 1078700 -3570.3909 -3570.3909 3.3801633e-06 2.6324847e-06 2.9053103e-06 4.6026949e-06 -3570.3909 0 1078720 -3570.3909 -3570.3909 2.9317145e-06 6.801295e-06 -6.5404e-07 2.6478886e-06 -3570.3909 0 Loop time of 4.06936 on 1 procs for 976 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 = -3570.35988348 -3570.39094943 -3570.39094943 Force two-norm initial, final = 14.2396 8.13482e-09 Force max component initial, final = 12.239 7.18889e-09 Final line search alpha, max atom move = 1 7.18889e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0679 | 3.0679 | 3.0679 | 0.0 | 75.39 Neigh | 0.51206 | 0.51206 | 0.51206 | 0.0 | 12.58 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 3.45 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.03 Other | | 0.3474 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 206 Dangerous builds = 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 : 1078720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078720 -3569.7911 -3569.7911 2984.6761 -1982.7818 3134.0297 7802.7804 -3569.7911 0 1078800 -3569.8049 -3569.8049 -144.64205 228.15312 208.40532 -870.48459 -3569.8049 0 1078900 -3569.8053 -3569.8053 23.021175 7.5625971 59.829972 1.6709553 -3569.8053 0 1079000 -3569.8053 -3569.8053 5.6396131 0.5351494 9.2638082 7.1198817 -3569.8053 0 1079100 -3569.8053 -3569.8053 -1.0787405 -0.26368751 -1.4950633 -1.4774707 -3569.8053 0 1079200 -3569.8053 -3569.8053 -0.016427423 0.05218895 0.015613592 -0.11708481 -3569.8053 0 1079300 -3569.8053 -3569.8053 0.0040546483 0.0067836928 0.006425048 -0.001044796 -3569.8053 0 1079394 -3569.8053 -3569.8053 0.0010854157 0.0020853229 0.0015161833 -0.00034525909 -3569.8053 0 Loop time of 2.91567 on 1 procs for 674 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 = -3569.79106756 -3569.80532993 -3569.80532993 Force two-norm initial, final = 9.47113 2.77012e-06 Force max component initial, final = 8.2469 2.20435e-06 Final line search alpha, max atom move = 1 2.20435e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1768 | 2.1768 | 2.1768 | 0.0 | 74.66 Neigh | 0.42885 | 0.42885 | 0.42885 | 0.0 | 14.71 Comm | 0.088315 | 0.088315 | 0.088315 | 0.0 | 3.03 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.2206 | | | 7.57 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 184 Dangerous builds = 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 : 1079394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079394 -3569.5252 -3569.5252 1332.1935 -1052.384 1414.2302 3634.7345 -3569.5252 0 1079400 -3569.5273 -3569.5273 -148.85941 -941.62924 1167.9633 -672.91235 -3569.5273 0 1079500 -3569.5284 -3569.5284 1.1434863 2.7059493 16.636617 -15.912107 -3569.5284 0 1079600 -3569.5284 -3569.5284 -2.5287576 -8.7814946 -0.17955517 1.374777 -3569.5284 0 1079700 -3569.5284 -3569.5284 -2.5213637 -1.0243011 -5.4557092 -1.0840809 -3569.5284 0 1079800 -3569.5284 -3569.5284 0.04242079 0.19337103 0.03424072 -0.10034938 -3569.5284 0 1079900 -3569.5284 -3569.5284 -0.00068724994 -0.0087495173 0.0039075207 0.0027802468 -3569.5284 0 1080000 -3569.5284 -3569.5284 -0.00013124439 -0.00021861483 -4.6781821e-06 -0.00017044016 -3569.5284 0 1080100 -3569.5284 -3569.5284 -1.3795671e-08 -1.1472452e-07 -1.5915342e-07 2.3249092e-07 -3569.5284 0 1080127 -3569.5284 -3569.5284 3.0183863e-08 -3.8602457e-08 6.0233989e-08 6.8920057e-08 -3569.5284 0 Loop time of 3.13343 on 1 procs for 733 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 = -3569.52520968 -3569.52841125 -3569.52841125 Force two-norm initial, final = 4.43238 1.36568e-10 Force max component initial, final = 3.84207 7.28506e-11 Final line search alpha, max atom move = 1 7.28506e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.238 | 2.238 | 2.238 | 0.0 | 71.42 Neigh | 0.47778 | 0.47778 | 0.47778 | 0.0 | 15.25 Comm | 0.13613 | 0.13613 | 0.13613 | 0.0 | 4.34 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.03 Other | | 0.2803 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 178 Dangerous builds = 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 : 1080127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080127 -3569.5706 -3569.5706 -237.62312 17.893596 -209.29058 -521.47238 -3569.5706 0 1080200 -3569.5707 -3569.5707 24.322865 49.248827 28.270984 -4.5512142 -3569.5707 0 1080300 -3569.5707 -3569.5707 -0.11308407 -0.07314238 -0.031571718 -0.23453812 -3569.5707 0 1080400 -3569.5707 -3569.5707 0.020735419 -0.056686045 0.096933694 0.02195861 -3569.5707 0 1080500 -3569.5707 -3569.5707 -0.00069132239 -0.030821057 -0.021324397 0.050071487 -3569.5707 0 1080600 -3569.5707 -3569.5707 -0.0033931193 -0.0024207335 -0.0040971562 -0.0036614684 -3569.5707 0 1080700 -3569.5707 -3569.5707 -2.2807947e-06 -1.5486234e-06 -3.1053155e-06 -2.1884453e-06 -3569.5707 0 1080800 -3569.5707 -3569.5707 1.4744833e-06 1.0612052e-06 2.2406424e-06 1.1216023e-06 -3569.5707 0 1080809 -3569.5707 -3569.5707 -6.0295067e-08 2.8694981e-10 -1.5300154e-07 -2.8170607e-08 -3569.5707 0 Loop time of 2.63426 on 1 procs for 682 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.57064374 -3569.57070074 -3569.57070074 Force two-norm initial, final = 0.613056 2.91143e-10 Force max component initial, final = 0.551247 1.61736e-10 Final line search alpha, max atom move = 1 1.61736e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1195 | 2.1195 | 2.1195 | 0.0 | 80.46 Neigh | 0.17986 | 0.17986 | 0.17986 | 0.0 | 6.83 Comm | 0.065387 | 0.065387 | 0.065387 | 0.0 | 2.48 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.03 Other | | 0.2684 | | | 10.19 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: 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 = 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 : 1080809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080809 -3569.924 -3569.924 -1706.0902 1169.9336 -1760.2562 -4527.948 -3569.924 0 1080900 -3569.929 -3569.929 -177.11214 -26.006874 -117.20502 -388.12453 -3569.929 0 1081000 -3569.929 -3569.929 1.5039429 3.9555579 -0.016281803 0.57255252 -3569.929 0 1081100 -3569.929 -3569.929 10.604946 0.94890504 19.319408 11.546525 -3569.929 0 1081200 -3569.929 -3569.929 -0.35517644 -0.94931636 0.40006392 -0.51627687 -3569.929 0 1081300 -3569.929 -3569.929 -0.17423036 -0.4835274 0.73985372 -0.77901739 -3569.929 0 1081400 -3569.929 -3569.929 0.61784977 0.4011773 0.64007182 0.81230018 -3569.929 0 1081500 -3569.929 -3569.929 -0.12050401 0.33110166 -0.54361997 -0.14899373 -3569.929 0 1081600 -3569.929 -3569.929 -0.0031211327 -0.024195266 0.0071869522 0.0076449159 -3569.929 0 1081700 -3569.929 -3569.929 -0.00020077684 -0.0020888731 -0.00020561466 0.0016921572 -3569.929 0 1081800 -3569.929 -3569.929 -3.5413241e-05 -3.6529276e-05 -7.8708014e-05 8.9975675e-06 -3569.929 0 1081900 -3569.929 -3569.929 5.2858718e-06 3.0023264e-06 9.5819394e-06 3.2733494e-06 -3569.929 0 1082000 -3569.929 -3569.929 -2.4410312e-07 -1.0185818e-07 -4.6358304e-07 -1.6686816e-07 -3569.929 0 1082065 -3569.929 -3569.929 1.1121628e-07 1.5883057e-07 8.2929922e-08 9.1888352e-08 -3569.929 0 Loop time of 4.95351 on 1 procs for 1256 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 = -3569.92403764 -3569.9290188 -3569.9290188 Force two-norm initial, final = 5.47725 2.34681e-10 Force max component initial, final = 4.78644 1.67883e-10 Final line search alpha, max atom move = 1 1.67883e-10 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7434 | 3.7434 | 3.7434 | 0.0 | 75.57 Neigh | 0.52921 | 0.52921 | 0.52921 | 0.0 | 10.68 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 2.69 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.03 Other | | 0.5454 | | | 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: 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 = 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 : 1082065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082065 -3570.5757 -3570.5757 -3234.153 2183.0789 -3390.2879 -8495.2501 -3570.5757 0 1082100 -3570.5918 -3570.5918 247.87476 389.8772 -151.66876 505.41583 -3570.5918 0 1082200 -3570.5929 -3570.5929 -338.24986 -553.86589 -191.73264 -269.15104 -3570.5929 0 1082300 -3570.593 -3570.593 -16.638982 -62.83497 62.450067 -49.532044 -3570.593 0 1082400 -3570.593 -3570.593 2.7392215 1.3863237 6.9307651 -0.09942427 -3570.593 0 1082500 -3570.593 -3570.593 1.4250866 1.7920183 2.2802015 0.20303979 -3570.593 0 1082600 -3570.593 -3570.593 -0.040301027 0.30814632 -0.2220543 -0.2069951 -3570.593 0 1082700 -3570.593 -3570.593 -0.13330472 0.36793739 -0.29990502 -0.46794653 -3570.593 0 1082800 -3570.593 -3570.593 -0.012009406 -0.030330534 0.0082768261 -0.01397451 -3570.593 0 1082900 -3570.593 -3570.593 -0.001370624 -0.01035408 0.0068525438 -0.00061033592 -3570.593 0 1083000 -3570.593 -3570.593 -0.0022609085 -0.0032547983 -0.0010522028 -0.0024757244 -3570.593 0 1083100 -3570.593 -3570.593 -7.3144834e-05 -9.3958343e-05 -5.401139e-05 -7.1464768e-05 -3570.593 0 1083198 -3570.593 -3570.593 1.4923664e-05 1.3908027e-05 1.2551247e-05 1.8311719e-05 -3570.593 0 Loop time of 4.53679 on 1 procs for 1133 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 = -3570.57569652 -3570.59299419 -3570.59299419 Force two-norm initial, final = 10.2909 2.79521e-08 Force max component initial, final = 8.9796 1.93562e-08 Final line search alpha, max atom move = 1 1.93562e-08 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.35 | 3.35 | 3.35 | 0.0 | 73.84 Neigh | 0.43546 | 0.43546 | 0.43546 | 0.0 | 9.60 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 3.37 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.03 Other | | 0.5966 | | | 13.15 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: 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 : 1083198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083198 -3571.4955 -3571.4955 -4291.1131 3423.134 -4832.5641 -11463.909 -3571.4955 0 1083200 -3571.4978 -3571.4978 -1761.0572 -3105.1328 -1976.3289 -201.71003 -3571.4978 0 1083300 -3571.5286 -3571.5286 286.03476 96.883051 567.65534 193.56588 -3571.5286 0 1083400 -3571.5288 -3571.5288 -39.151507 -6.070495 -61.630442 -49.753585 -3571.5288 0 1083500 -3571.5289 -3571.5289 3.4854533 10.471074 5.7064431 -5.7211574 -3571.5289 0 1083600 -3571.5289 -3571.5289 -0.15982648 0.33593707 0.062538144 -0.87795466 -3571.5289 0 1083654 -3571.5289 -3571.5289 -0.047006083 -0.16512984 0.21246294 -0.18835135 -3571.5289 0 Loop time of 2.19763 on 1 procs for 456 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 = -3571.49545628 -3571.52886441 -3571.52886441 Force two-norm initial, final = 14.1324 0.00037357 Force max component initial, final = 12.1159 0.000224517 Final line search alpha, max atom move = 1 0.000224517 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3578 | 1.3578 | 1.3578 | 0.0 | 61.79 Neigh | 0.56929 | 0.56929 | 0.56929 | 0.0 | 25.90 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 5.25 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.03 Other | | 0.1544 | | | 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: 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 = 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 : 1083654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083654 -3572.6199 -3572.6199 -5228.8202 4441.2011 -6303.7529 -13823.909 -3572.6199 0 1083700 -3572.6676 -3572.6676 -370.44172 -1135.7107 168.55533 -144.16979 -3572.6676 0 1083800 -3572.6693 -3572.6693 201.19645 9.925125 374.09393 219.57029 -3572.6693 0 1083900 -3572.6694 -3572.6694 15.387025 0.73654766 20.526061 24.898466 -3572.6694 0 1084000 -3572.6694 -3572.6694 3.5606247 4.2925761 3.8761463 2.5131515 -3572.6694 0 1084100 -3572.6694 -3572.6694 3.4164951 15.791074 -8.0034702 2.4618815 -3572.6694 0 1084200 -3572.6694 -3572.6694 0.44805571 0.29600302 0.4809704 0.56719371 -3572.6694 0 1084286 -3572.6694 -3572.6694 0.12101575 0.15765059 0.25112317 -0.045726495 -3572.6694 0 Loop time of 2.89068 on 1 procs for 632 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 = -3572.61987339 -3572.66937157 -3572.66937157 Force two-norm initial, final = 17.3185 0.000386031 Force max component initial, final = 14.6076 0.000265322 Final line search alpha, max atom move = 1 0.000265322 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0471 | 2.0471 | 2.0471 | 0.0 | 70.82 Neigh | 0.50724 | 0.50724 | 0.50724 | 0.0 | 17.55 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 3.50 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.016816 | 0.016816 | 0.016816 | 0.0 | 0.58 Other | | 0.2182 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 238 Dangerous builds = 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 : 1084286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084286 -3573.8417 -3573.8417 -5794.1275 5563.3422 -7683.6122 -15262.113 -3573.8417 0 1084300 -3573.8892 -3573.8892 -199.67582 102.77255 412.08482 -1113.8848 -3573.8892 0 1084400 -3573.9 -3573.9 -274.78115 398.18253 -762.47567 -460.05031 -3573.9 0 1084500 -3573.9001 -3573.9001 -8.2407333 20.521684 -12.73609 -32.507793 -3573.9001 0 1084600 -3573.9002 -3573.9002 6.258907 17.890671 -10.733983 11.620033 -3573.9002 0 1084700 -3573.9002 -3573.9002 -0.21929358 -0.51973695 0.18727022 -0.32541402 -3573.9002 0 1084800 -3573.9002 -3573.9002 0.36866965 0.3574104 0.72724046 0.021358109 -3573.9002 0 1084900 -3573.9002 -3573.9002 0.22240739 -0.0023860212 0.16522828 0.5043799 -3573.9002 0 1084950 -3573.9002 -3573.9002 0.13780444 0.3802656 -0.24081254 0.27396024 -3573.9002 0 Loop time of 2.90247 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 = -3573.84166554 -3573.90015197 -3573.90015197 Force two-norm initial, final = 19.5888 0.000660178 Force max component initial, final = 16.1239 0.000401581 Final line search alpha, max atom move = 1 0.000401581 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0746 | 2.0746 | 2.0746 | 0.0 | 71.48 Neigh | 0.48778 | 0.48778 | 0.48778 | 0.0 | 16.81 Comm | 0.056724 | 0.056724 | 0.056724 | 0.0 | 1.95 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.03 Other | | 0.2823 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084950 -3574.9793 -3574.9793 -5140.0435 6885.6747 -8850.6434 -13455.162 -3574.9793 0 1085000 -3575.0252 -3575.0252 -748.82266 157.9555 -1990.8756 -413.54789 -3575.0252 0 1085100 -3575.0282 -3575.0282 324.0738 632.67362 232.86577 106.682 -3575.0282 0 1085200 -3575.0283 -3575.0283 -14.088868 31.864924 -42.682383 -31.449146 -3575.0283 0 1085300 -3575.0283 -3575.0283 0.67185706 -0.46507651 -0.52793972 3.0085874 -3575.0283 0 1085400 -3575.0283 -3575.0283 -19.070484 -16.495709 -14.203902 -26.511842 -3575.0283 0 1085500 -3575.0283 -3575.0283 -0.34871802 2.9091733 -0.43143754 -3.5238898 -3575.0283 0 1085600 -3575.0283 -3575.0283 0.070062811 0.28812682 -0.048105068 -0.029833323 -3575.0283 0 1085700 -3575.0283 -3575.0283 0.00073428965 0.0034551327 -0.0014570188 0.00020475512 -3575.0283 0 1085703 -3575.0283 -3575.0283 0.0028502139 0.0041776242 0.0051909226 -0.00081790507 -3575.0283 0 Loop time of 3.28671 on 1 procs for 753 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 = -3574.9793177 -3575.02832824 -3575.02832824 Force two-norm initial, final = 19.0228 7.10465e-06 Force max component initial, final = 14.2117 5.4826e-06 Final line search alpha, max atom move = 1 5.4826e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2926 | 2.2926 | 2.2926 | 0.0 | 69.75 Neigh | 0.588 | 0.588 | 0.588 | 0.0 | 17.89 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 3.45 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.2916 | | | 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: 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 = 251 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 : 1085703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085703 -3575.7521 -3575.7521 -3380.0232 8357.5945 -9540.5115 -8957.1524 -3575.7521 0 1085800 -3575.7753 -3575.7753 -79.988815 -58.548229 -192.1425 10.724284 -3575.7753 0 1085900 -3575.7754 -3575.7754 7.277107 7.8772194 6.0025444 7.9515572 -3575.7754 0 1086000 -3575.7754 -3575.7754 -18.153967 4.8260613 -12.91167 -46.376294 -3575.7754 0 1086100 -3575.7754 -3575.7754 1.0626513 -2.1316478 1.384894 3.9347078 -3575.7754 0 1086200 -3575.7754 -3575.7754 -0.20015818 -0.34046621 -0.040673273 -0.21933505 -3575.7754 0 1086300 -3575.7754 -3575.7754 -0.00032192426 0.0085295065 0.021278973 -0.030774252 -3575.7754 0 1086353 -3575.7754 -3575.7754 3.3158355e-05 0.00040435679 -0.00016860635 -0.00013627537 -3575.7754 0 Loop time of 2.86862 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 = -3575.7521263 -3575.77540571 -3575.77540571 Force two-norm initial, final = 16.6636 5.84787e-07 Force max component initial, final = 10.0749 4.26838e-07 Final line search alpha, max atom move = 1 4.26838e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 66.02 Neigh | 0.60044 | 0.60044 | 0.60044 | 0.0 | 20.93 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 4.56 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.03 Other | | 0.2427 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1086353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086353 -3575.8168 -3575.8168 -190.48481 9510.1482 -9571.0535 -510.54914 -3575.8168 0 1086400 -3575.8196 -3575.8196 -13.283398 7.1678875 -22.519155 -24.498927 -3575.8196 0 1086500 -3575.8196 -3575.8196 -0.13022781 -0.18557187 -0.072263594 -0.13284795 -3575.8196 0 1086600 -3575.8196 -3575.8196 0.50033594 -0.075260834 0.9818128 0.59445585 -3575.8196 0 1086640 -3575.8196 -3575.8196 0.20361833 0.066877935 0.51714309 0.026833956 -3575.8196 0 Loop time of 1.13044 on 1 procs for 287 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 = -3575.81675637 -3575.81958317 -3575.81958317 Force two-norm initial, final = 14.2577 0.000596327 Force max component initial, final = 10.1059 0.000546186 Final line search alpha, max atom move = 1 0.000546186 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80888 | 0.80888 | 0.80888 | 0.0 | 71.55 Neigh | 0.14522 | 0.14522 | 0.14522 | 0.0 | 12.85 Comm | 0.034058 | 0.034058 | 0.034058 | 0.0 | 3.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.03 Other | | 0.1418 | | | 12.55 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 = 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 : 1086640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086640 -3574.8846 -3574.8846 4318.3859 10073.998 -8736.0763 11617.236 -3574.8846 0 1086700 -3574.9185 -3574.9185 120.39883 51.84546 50.498243 258.8528 -3574.9185 0 1086800 -3574.9196 -3574.9196 -33.636737 13.212019 -69.536152 -44.586077 -3574.9196 0 1086900 -3574.9196 -3574.9196 -11.450101 -27.062228 -3.1272996 -4.1607748 -3574.9196 0 1087000 -3574.9196 -3574.9196 0.052154468 -0.21905467 -0.56784027 0.94335834 -3574.9196 0 1087100 -3574.9196 -3574.9196 -0.16667996 -0.53043596 0.004571536 0.025824549 -3574.9196 0 1087200 -3574.9196 -3574.9196 -1.6754248e-05 6.9706241e-05 -0.00010133147 -1.863751e-05 -3574.9196 0 1087300 -3574.9196 -3574.9196 -1.0283629e-08 -7.1138821e-09 2.5276081e-08 -4.9013085e-08 -3574.9196 0 1087309 -3574.9196 -3574.9196 -6.612938e-08 -7.1848441e-08 -9.503159e-08 -3.150811e-08 -3574.9196 0 Loop time of 2.82614 on 1 procs for 669 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 = -3574.88463705 -3574.91961311 -3574.91961311 Force two-norm initial, final = 19.0696 1.76277e-10 Force max component initial, final = 12.2663 1.00384e-10 Final line search alpha, max atom move = 1 1.00384e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9005 | 1.9005 | 1.9005 | 0.0 | 67.25 Neigh | 0.47232 | 0.47232 | 0.47232 | 0.0 | 16.71 Comm | 0.095563 | 0.095563 | 0.095563 | 0.0 | 3.38 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.03 Other | | 0.3567 | | | 12.62 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 176 Dangerous builds = 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 : 1087309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087309 -3572.9112 -3572.9112 9324.4132 9734.8936 -7094.9047 25333.251 -3572.9112 0 1087400 -3573.0571 -3573.0571 241.69721 206.25332 404.41836 114.41995 -3573.0571 0 1087500 -3573.0583 -3573.0583 31.764757 -15.593177 76.596854 34.290593 -3573.0583 0 1087600 -3573.0583 -3573.0583 -2.2903195 -10.476762 -7.4806245 11.086428 -3573.0583 0 1087700 -3573.0583 -3573.0583 1.4635115 3.792103 1.5327633 -0.93433179 -3573.0583 0 1087800 -3573.0583 -3573.0583 0.28533285 0.76708462 -0.24610179 0.33501571 -3573.0583 0 1087900 -3573.0583 -3573.0583 -0.051478955 -0.1585903 -0.076899457 0.081052888 -3573.0583 0 1087959 -3573.0583 -3573.0583 0.018814985 0.044141654 -0.007828687 0.020131987 -3573.0583 0 Loop time of 2.79004 on 1 procs for 650 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 = -3572.91115354 -3573.05831152 -3573.05831152 Force two-norm initial, final = 30.7887 5.34281e-05 Force max component initial, final = 26.7528 4.66256e-05 Final line search alpha, max atom move = 1 4.66256e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9669 | 1.9669 | 1.9669 | 0.0 | 70.50 Neigh | 0.50468 | 0.50468 | 0.50468 | 0.0 | 18.09 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 3.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.03 Other | | 0.2138 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 191 Dangerous builds = 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 : 1087959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087959 -3570.167 -3570.167 13392.172 8088.5639 -5222.0512 37310.002 -3570.167 0 1088000 -3570.4477 -3570.4477 -255.17366 -247.83279 -106.16918 -411.51901 -3570.4477 0 1088100 -3570.4651 -3570.4651 -32.900427 181.81251 -123.91689 -156.5969 -3570.4651 0 1088200 -3570.4653 -3570.4653 78.5597 47.795517 181.41718 6.4664078 -3570.4653 0 1088300 -3570.4653 -3570.4653 13.490325 4.6413076 36.328449 -0.49878226 -3570.4653 0 1088400 -3570.4653 -3570.4653 -2.1145603 -3.2201223 -2.4828877 -0.64067077 -3570.4653 0 1088500 -3570.4653 -3570.4653 -0.31052722 -0.23628185 -0.10078844 -0.59451137 -3570.4653 0 1088600 -3570.4653 -3570.4653 -0.25801575 -0.28455572 -0.0616681 -0.42782343 -3570.4653 0 1088700 -3570.4653 -3570.4653 -0.0082768265 -1.0198992 0.5910532 0.40401555 -3570.4653 0 1088800 -3570.4653 -3570.4653 -0.015888634 -0.059242929 -0.092505982 0.10408301 -3570.4653 0 1088900 -3570.4653 -3570.4653 -0.03184442 0.076513666 -0.054366898 -0.11768003 -3570.4653 0 1089000 -3570.4653 -3570.4653 0.010311187 -0.0045892862 -0.013319589 0.048842435 -3570.4653 0 1089086 -3570.4653 -3570.4653 -0.0045708736 -0.016642659 0.0046196147 -0.0016895769 -3570.4653 0 Loop time of 4.69511 on 1 procs for 1127 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 = -3570.16700128 -3570.46531505 -3570.46531505 Force two-norm initial, final = 42.501 1.84329e-05 Force max component initial, final = 39.4135 1.75897e-05 Final line search alpha, max atom move = 1 1.75897e-05 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3254 | 3.3254 | 3.3254 | 0.0 | 70.83 Neigh | 0.7229 | 0.7229 | 0.7229 | 0.0 | 15.40 Comm | 0.20426 | 0.20426 | 0.20426 | 0.0 | 4.35 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.03 Other | | 0.4408 | | | 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: 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 = 289 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 : 1089086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089086 -3567.0763 -3567.0763 15820.133 5864.8483 -3451.7303 45047.28 -3567.0763 0 1089100 -3567.4101 -3567.4101 -2631.163 -5372.0768 985.83526 -3507.2476 -3567.4101 0 1089200 -3567.4836 -3567.4836 -793.74257 -900.08633 -803.34242 -677.79896 -3567.4836 0 1089300 -3567.486 -3567.486 30.109069 -4.8441087 8.1392489 87.032067 -3567.486 0 1089400 -3567.4861 -3567.4861 -20.268477 -42.223943 25.977332 -44.55882 -3567.4861 0 1089500 -3567.4861 -3567.4861 7.7193709 15.758985 -8.011358 15.410485 -3567.4861 0 1089600 -3567.4861 -3567.4861 -0.056916703 -0.41515095 -0.47902131 0.72342216 -3567.4861 0 1089700 -3567.4861 -3567.4861 0.0062953663 0.0086480663 0.0099133827 0.00032464996 -3567.4861 0 1089724 -3567.4861 -3567.4861 0.0050812089 0.005033082 0.0092058372 0.0010047075 -3567.4861 0 Loop time of 2.94989 on 1 procs for 638 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 = -3567.07626569 -3567.48606631 -3567.48606631 Force two-norm initial, final = 50.2989 1.40631e-05 Force max component initial, final = 47.61 9.73551e-06 Final line search alpha, max atom move = 1 9.73551e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9463 | 1.9463 | 1.9463 | 0.0 | 65.98 Neigh | 0.64817 | 0.64817 | 0.64817 | 0.0 | 21.97 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 3.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.03 Other | | 0.2498 | | | 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: 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 = 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 : 1089724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089724 -3563.9813 -3563.9813 16697.498 3786.7465 -2061.2458 48366.993 -3563.9813 0 1089800 -3564.4279 -3564.4279 116.12965 37.22203 284.72818 26.438743 -3564.4279 0 1089900 -3564.4339 -3564.4339 43.372287 -86.819532 -150.64769 367.58408 -3564.4339 0 1090000 -3564.4341 -3564.4341 -112.71323 -17.050136 -202.77711 -118.31243 -3564.4341 0 1090100 -3564.4341 -3564.4341 8.9681069 10.128722 7.6375794 9.1380192 -3564.4341 0 1090200 -3564.4341 -3564.4341 0.13700015 3.9686276 -3.5549471 -0.0026800111 -3564.4341 0 1090300 -3564.4341 -3564.4341 0.014146008 -0.10165798 0.12011193 0.023984069 -3564.4341 0 1090400 -3564.4341 -3564.4341 -0.034954129 -0.057363931 -0.016286632 -0.031211824 -3564.4341 0 1090500 -3564.4341 -3564.4341 0.00031742425 0.0010424735 0.0021516837 -0.0022418845 -3564.4341 0 1090600 -3564.4341 -3564.4341 -7.0705358e-05 -8.6454097e-05 -4.150817e-05 -8.4153805e-05 -3564.4341 0 1090700 -3564.4341 -3564.4341 -1.3246074e-07 -2.1892179e-07 -9.1369474e-08 -8.7090941e-08 -3564.4341 0 1090724 -3564.4341 -3564.4341 7.3423756e-08 -3.9535647e-08 -2.3722469e-08 2.8352938e-07 -3564.4341 0 Loop time of 4.22183 on 1 procs for 1000 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 = -3563.98130375 -3564.43407511 -3564.43407511 Force two-norm initial, final = 53.5778 3.50848e-10 Force max component initial, final = 51.1483 2.99807e-10 Final line search alpha, max atom move = 1 2.99807e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9758 | 2.9758 | 2.9758 | 0.0 | 70.49 Neigh | 0.62066 | 0.62066 | 0.62066 | 0.0 | 14.70 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 4.52 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.03 Other | | 0.4332 | | | 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: 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 = 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 : 1090724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090724 -3561.0932 -3561.0932 15829.298 1330.3712 -1177.8251 47335.349 -3561.0932 0 1090800 -3561.5144 -3561.5144 120.03147 -27.280223 -8.8078183 396.18246 -3561.5144 0 1090900 -3561.5203 -3561.5203 -367.87056 -382.44372 -461.26757 -259.9004 -3561.5203 0 1091000 -3561.5204 -3561.5204 -27.18524 -39.196631 -39.345997 -3.0130928 -3561.5204 0 1091100 -3561.5204 -3561.5204 -48.25346 -180.53286 -27.449396 63.221871 -3561.5204 0 1091200 -3561.5204 -3561.5204 -0.40359537 1.1304515 -0.99596085 -1.3452768 -3561.5204 0 1091300 -3561.5204 -3561.5204 -0.415556 -1.9831483 1.7572516 -1.0207713 -3561.5204 0 1091400 -3561.5204 -3561.5204 0.025175088 0.013275317 -0.029523522 0.09177347 -3561.5204 0 1091500 -3561.5204 -3561.5204 -0.0022147918 -0.0038199063 -0.00055842016 -0.002266049 -3561.5204 0 1091600 -3561.5204 -3561.5204 -5.7444271e-05 0.00064578142 -0.00024547208 -0.00057264215 -3561.5204 0 1091700 -3561.5204 -3561.5204 1.7979847e-06 2.1513626e-06 2.4660366e-06 7.7655497e-07 -3561.5204 0 1091771 -3561.5204 -3561.5204 1.0980099e-06 1.5679281e-06 3.6719273e-07 1.3589089e-06 -3561.5204 0 Loop time of 4.52144 on 1 procs for 1047 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 = -3561.09316216 -3561.52044886 -3561.52044886 Force two-norm initial, final = 52.2638 2.23651e-09 Force max component initial, final = 50.0894 1.6604e-09 Final line search alpha, max atom move = 1 1.6604e-09 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1546 | 3.1546 | 3.1546 | 0.0 | 69.77 Neigh | 0.75005 | 0.75005 | 0.75005 | 0.0 | 16.59 Comm | 0.19067 | 0.19067 | 0.19067 | 0.0 | 4.22 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.03 Other | | 0.4245 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 321 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091771 -3558.4924 -3558.4924 14587.483 0.66649059 -599.09323 44360.876 -3558.4924 0 1091800 -3558.8326 -3558.8326 -2982.4935 -5938.5071 -4802.766 1793.7926 -3558.8326 0 1091900 -3558.8626 -3558.8626 -48.579952 -19.731204 -64.739012 -61.26964 -3558.8626 0 1092000 -3558.863 -3558.863 -28.822311 -74.703545 29.710224 -41.473611 -3558.863 0 1092100 -3558.863 -3558.863 1.2381732 0.98660382 1.4852818 1.2426341 -3558.863 0 1092200 -3558.863 -3558.863 15.429606 11.365811 16.320126 18.60288 -3558.863 0 1092300 -3558.863 -3558.863 -1.9617981 -1.5437972 -2.5973564 -1.7442406 -3558.863 0 1092400 -3558.863 -3558.863 -0.22320756 -0.13768857 -0.32148178 -0.21045233 -3558.863 0 1092500 -3558.863 -3558.863 -0.041896701 -0.23130643 -0.13740981 0.24302613 -3558.863 0 1092600 -3558.863 -3558.863 0.12250353 0.17080105 0.1528609 0.043848645 -3558.863 0 1092679 -3558.863 -3558.863 -0.032611146 -0.025659762 -0.037084409 -0.035089266 -3558.863 0 Loop time of 3.85319 on 1 procs for 908 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 = -3558.4923886 -3558.86301264 -3558.86301264 Force two-norm initial, final = 48.9133 8.32734e-05 Force max component initial, final = 46.9716 3.92884e-05 Final line search alpha, max atom move = 1 3.92884e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7728 | 2.7728 | 2.7728 | 0.0 | 71.96 Neigh | 0.49619 | 0.49619 | 0.49619 | 0.0 | 12.88 Comm | 0.18083 | 0.18083 | 0.18083 | 0.0 | 4.69 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.03 Other | | 0.4019 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 249 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092679 -3556.2151 -3556.2151 13065.228 -735.80436 -231.56307 40163.051 -3556.2151 0 1092700 -3556.4833 -3556.4833 -94.299939 2904.1258 -698.82311 -2488.2025 -3556.4833 0 1092800 -3556.5166 -3556.5166 92.685021 140.28263 82.226107 55.54632 -3556.5166 0 1092900 -3556.5174 -3556.5174 -11.337368 -20.582339 -9.3775341 -4.0522296 -3556.5174 0 1093000 -3556.5174 -3556.5174 -25.371541 109.81032 94.128153 -280.0531 -3556.5174 0 1093100 -3556.5174 -3556.5174 -0.34599691 2.1648263 -0.074092976 -3.128724 -3556.5174 0 1093200 -3556.5174 -3556.5174 2.2060098 -0.1114798 1.9453769 4.7841322 -3556.5174 0 1093300 -3556.5174 -3556.5174 -2.0905823 -2.5975341 -4.8259988 1.151786 -3556.5174 0 1093400 -3556.5174 -3556.5174 0.022857084 1.2148082 -0.42145268 -0.72478425 -3556.5174 0 1093445 -3556.5174 -3556.5174 0.049251005 0.020740555 0.016492151 0.11052031 -3556.5174 0 Loop time of 3.51492 on 1 procs for 766 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 = -3556.21505216 -3556.51740161 -3556.51740161 Force two-norm initial, final = 44.2503 0.000146647 Force max component initial, final = 42.5528 0.000117094 Final line search alpha, max atom move = 1 0.000117094 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2955 | 2.2955 | 2.2955 | 0.0 | 65.31 Neigh | 0.73082 | 0.73082 | 0.73082 | 0.0 | 20.79 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 3.54 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.03 Other | | 0.3631 | | | 10.33 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: 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 = 313 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093445 -3556.6068 -3556.6068 -445.02024 -105.1445 163.87839 -1393.7946 -3556.6068 0 1093500 -3556.6072 -3556.6072 2.6448867 19.053389 8.1101812 -19.22891 -3556.6072 0 1093600 -3556.6072 -3556.6072 12.221089 -0.48771148 -10.565253 47.716231 -3556.6072 0 1093700 -3556.6072 -3556.6072 -2.5813743 2.9544589 -5.4214016 -5.2771801 -3556.6072 0 1093800 -3556.6072 -3556.6072 0.3152163 0.33920842 0.2449955 0.36144498 -3556.6072 0 1093883 -3556.6072 -3556.6072 -0.0096821408 0.0072345925 -0.031039327 -0.0052416874 -3556.6072 0 Loop time of 1.88396 on 1 procs for 438 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 = -3556.60682745 -3556.60724879 -3556.60724879 Force two-norm initial, final = 1.54865 3.4558e-05 Force max component initial, final = 1.47758 3.29044e-05 Final line search alpha, max atom move = 1 3.29044e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 67.60 Neigh | 0.32661 | 0.32661 | 0.32661 | 0.0 | 17.34 Comm | 0.068196 | 0.068196 | 0.068196 | 0.0 | 3.62 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.03 Other | | 0.2148 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1093883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093883 -3554.3545 -3554.3545 11299.525 -1271.5072 -33.919012 35204.002 -3554.3545 0 1093900 -3554.5548 -3554.5548 1471.9292 -341.22315 1426.0988 3330.9119 -3554.5548 0 1094000 -3554.5864 -3554.5864 -491.67943 -308.21854 -448.2629 -718.55685 -3554.5864 0 1094100 -3554.5866 -3554.5866 -108.79563 -111.73685 -102.67088 -111.97914 -3554.5866 0 1094200 -3554.5866 -3554.5866 -9.2021314 -45.841288 42.159103 -23.92421 -3554.5866 0 1094300 -3554.5866 -3554.5866 -8.7856367 -11.85886 -6.2142664 -8.2837839 -3554.5866 0 1094400 -3554.5866 -3554.5866 0.80047403 1.5384818 1.1027782 -0.23983789 -3554.5866 0 1094500 -3554.5866 -3554.5866 -0.0039075638 0.01069147 -0.040018919 0.017604758 -3554.5866 0 1094600 -3554.5866 -3554.5866 -5.05199e-05 -9.110859e-05 -9.9827351e-06 -5.0468375e-05 -3554.5866 0 1094641 -3554.5866 -3554.5866 -3.9578419e-05 -2.6409187e-05 -2.2791203e-05 -6.9534866e-05 -3554.5866 0 Loop time of 3.50891 on 1 procs for 758 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 = -3554.35446885 -3554.58663587 -3554.58663587 Force two-norm initial, final = 38.7783 1.33866e-07 Force max component initial, final = 37.3193 7.37126e-08 Final line search alpha, max atom move = 1 7.37126e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1142 | 2.1142 | 2.1142 | 0.0 | 60.25 Neigh | 0.87917 | 0.87917 | 0.87917 | 0.0 | 25.06 Comm | 0.23549 | 0.23549 | 0.23549 | 0.0 | 6.71 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.03 Other | | 0.2789 | | | 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: 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 = 310 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 : 1094641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094641 -3552.7126 -3552.7126 9452.2477 -1628.2345 62.709491 29922.268 -3552.7126 0 1094700 -3552.8758 -3552.8758 486.11097 756.23554 967.60157 -265.5042 -3552.8758 0 1094800 -3552.8824 -3552.8824 32.945319 88.316779 -27.530623 38.0498 -3552.8824 0 1094900 -3552.8824 -3552.8824 8.9278805 6.7988828 17.32956 2.6551993 -3552.8824 0 1095000 -3552.8824 -3552.8824 -12.124046 -5.8119594 -26.159936 -4.4002441 -3552.8824 0 1095100 -3552.8824 -3552.8824 -1.7490962 1.7048824 -3.7506712 -3.2014999 -3552.8824 0 1095200 -3552.8824 -3552.8824 -0.16828 -0.027240209 -0.65508231 0.17748254 -3552.8824 0 1095300 -3552.8824 -3552.8824 -0.00084430145 0.008660892 -0.0011241394 -0.010069657 -3552.8824 0 1095400 -3552.8824 -3552.8824 -3.3541229e-06 -2.5449382e-05 -4.1140653e-05 5.6527666e-05 -3552.8824 0 1095500 -3552.8824 -3552.8824 -2.9695179e-08 -8.2332279e-08 4.7969696e-08 -5.4722954e-08 -3552.8824 0 1095518 -3552.8824 -3552.8824 -8.381919e-09 -1.9105364e-08 -8.7419961e-09 2.7016034e-09 -3552.8824 0 Loop time of 3.55289 on 1 procs for 877 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 = -3552.71261517 -3552.88242383 -3552.88242383 Force two-norm initial, final = 32.9792 9.52065e-11 Force max component initial, final = 31.7365 2.02739e-11 Final line search alpha, max atom move = 1 2.02739e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5075 | 2.5075 | 2.5075 | 0.0 | 70.58 Neigh | 0.68027 | 0.68027 | 0.68027 | 0.0 | 19.15 Comm | 0.081428 | 0.081428 | 0.081428 | 0.0 | 2.29 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Other | | 0.2824 | | | 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: 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 = 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 : 1095518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095518 -3551.3625 -3551.3625 7672.9122 -1766.9518 37.184195 24748.504 -3551.3625 0 1095600 -3551.4783 -3551.4783 99.184951 40.776843 637.4268 -380.64879 -3551.4783 0 1095700 -3551.4801 -3551.4801 -7.4056778 -77.431598 83.006912 -27.792348 -3551.4801 0 1095800 -3551.4801 -3551.4801 -1.1969909 -7.186948 -0.84420576 4.440181 -3551.4801 0 1095900 -3551.4801 -3551.4801 -32.778019 -57.404552 9.7325037 -50.662008 -3551.4801 0 1096000 -3551.4801 -3551.4801 -1.219361 -0.42674874 -0.69361351 -2.5377208 -3551.4801 0 1096100 -3551.4801 -3551.4801 -0.010569776 0.054990506 -0.17626118 0.089561349 -3551.4801 0 1096200 -3551.4801 -3551.4801 -0.0013829765 0.0072788916 -0.0056574018 -0.0057704193 -3551.4801 0 1096300 -3551.4801 -3551.4801 -0.00030199757 -0.00036002844 -0.00027294066 -0.00027302361 -3551.4801 0 1096400 -3551.4801 -3551.4801 2.1245908e-07 1.8291132e-07 1.5165982e-07 3.0280609e-07 -3551.4801 0 1096407 -3551.4801 -3551.4801 -1.1677842e-08 1.0747181e-07 -1.3897418e-08 -1.2860792e-07 -3551.4801 0 Loop time of 2.04601 on 1 procs for 889 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 = -3551.3625441 -3551.48011834 -3551.48011834 Force two-norm initial, final = 27.2969 2.73087e-10 Force max component initial, final = 26.2608 1.36467e-10 Final line search alpha, max atom move = 1 1.36467e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 68.52 Neigh | 0.41007 | 0.41007 | 0.41007 | 0.0 | 20.04 Comm | 0.074675 | 0.074675 | 0.074675 | 0.0 | 3.65 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.1583 | | | 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: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 268 Dangerous builds = 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 : 1096407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096407 -3550.2887 -3550.2887 6116.2477 -1586.6301 169.66189 19765.711 -3550.2887 0 1096500 -3550.364 -3550.364 1095.9127 -942.93816 2061.8731 2168.8031 -3550.364 0 1096600 -3550.3647 -3550.3647 10.932154 10.817442 15.48059 6.498431 -3550.3647 0 1096700 -3550.3647 -3550.3647 9.0541551 5.6082787 1.6514084 19.902778 -3550.3647 0 1096800 -3550.3647 -3550.3647 -3.0943366 -8.0847083 0.92027028 -2.1185718 -3550.3647 0 1096900 -3550.3647 -3550.3647 -0.13447531 0.50451756 -0.93861304 0.030669536 -3550.3647 0 1097000 -3550.3647 -3550.3647 0.90406482 0.47842931 0.89409647 1.3396687 -3550.3647 0 1097013 -3550.3647 -3550.3647 -0.61394086 0.37522555 -1.4987914 -0.71825674 -3550.3647 0 Loop time of 1.53195 on 1 procs for 606 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 = -3550.28870379 -3550.36469493 -3550.36469493 Force two-norm initial, final = 21.81 0.00206814 Force max component initial, final = 20.9814 0.00159141 Final line search alpha, max atom move = 1 0.00159141 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 74.80 Neigh | 0.24763 | 0.24763 | 0.24763 | 0.0 | 16.16 Comm | 0.044418 | 0.044418 | 0.044418 | 0.0 | 2.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.04 Other | | 0.09313 | | | 6.08 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: 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 = 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 : 1097013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097013 -3549.4755 -3549.4755 4650.2881 -1177.0404 135.50744 14992.397 -3549.4755 0 1097100 -3549.5189 -3549.5189 -160.87051 -49.156497 -233.06987 -200.38517 -3549.5189 0 1097200 -3549.5198 -3549.5198 37.776841 48.766014 22.847858 41.716649 -3549.5198 0 1097300 -3549.5198 -3549.5198 27.315741 18.543211 22.287202 41.11681 -3549.5198 0 1097400 -3549.5198 -3549.5198 -1.9285587 -10.115661 -0.18658114 4.5165663 -3549.5198 0 1097500 -3549.5198 -3549.5198 7.6143331 7.7835615 4.2437698 10.815668 -3549.5198 0 1097600 -3549.5198 -3549.5198 0.11939359 0.66376708 -0.5687634 0.2631771 -3549.5198 0 1097700 -3549.5198 -3549.5198 0.51515637 0.99060038 0.18785672 0.367012 -3549.5198 0 1097800 -3549.5198 -3549.5198 -0.0013207446 0.0090294433 -0.013167063 0.00017538582 -3549.5198 0 1097900 -3549.5198 -3549.5198 -0.0038899719 -0.0027908799 -0.0056887811 -0.0031902546 -3549.5198 0 1097998 -3549.5198 -3549.5198 -0.00011266729 -5.5593079e-05 3.6878494e-05 -0.00031928727 -3549.5198 0 Loop time of 3.55984 on 1 procs for 985 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 = -3549.47550717 -3549.51977475 -3549.51977475 Force two-norm initial, final = 16.536 3.50377e-07 Force max component initial, final = 15.9194 3.39033e-07 Final line search alpha, max atom move = 1 3.39033e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7383 | 2.7383 | 2.7383 | 0.0 | 76.92 Neigh | 0.31101 | 0.31101 | 0.31101 | 0.0 | 8.74 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 3.27 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.03 Other | | 0.3926 | | | 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: 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 = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097998 -3548.9113 -3548.9113 3075.7065 -1016.7195 9.5450402 10234.294 -3548.9113 0 1098000 -3548.9128 -3548.9128 334.98147 1307.0639 1175.6371 -1477.7566 -3548.9128 0 1098100 -3548.9322 -3548.9322 -384.64697 -87.364296 -343.68005 -722.89655 -3548.9322 0 1098200 -3548.9326 -3548.9326 52.459402 54.703189 50.91045 51.764566 -3548.9326 0 1098300 -3548.9326 -3548.9326 -3.7506534 -1.7971006 -8.3436891 -1.1111704 -3548.9326 0 1098400 -3548.9326 -3548.9326 -0.46187353 -0.78070048 -0.59616856 -0.0087515287 -3548.9326 0 1098500 -3548.9326 -3548.9326 -0.0049973238 0.0067888531 -0.076315013 0.054534188 -3548.9326 0 1098568 -3548.9326 -3548.9326 -0.001730577 0.00010674722 -0.0022098248 -0.0030886535 -3548.9326 0 Loop time of 2.37111 on 1 procs for 570 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 = -3548.91133517 -3548.93260301 -3548.93260301 Force two-norm initial, final = 11.3133 5.95224e-06 Force max component initial, final = 10.8697 3.28044e-06 Final line search alpha, max atom move = 1 3.28044e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6055 | 1.6055 | 1.6055 | 0.0 | 67.71 Neigh | 0.47104 | 0.47104 | 0.47104 | 0.0 | 19.87 Comm | 0.091092 | 0.091092 | 0.091092 | 0.0 | 3.84 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.03 Other | | 0.2026 | | | 8.54 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098568 -3548.5895 -3548.5895 1701.8634 -576.96907 -74.192883 5756.7521 -3548.5895 0 1098600 -3548.5959 -3548.5959 -909.01961 -1774.668 -40.363562 -912.02724 -3548.5959 0 1098700 -3548.5964 -3548.5964 -3.5687313 -2.0252403 7.5572755 -16.238229 -3548.5964 0 1098800 -3548.5964 -3548.5964 -1.1444263 -0.58751115 -1.8168454 -1.0289222 -3548.5964 0 1098900 -3548.5964 -3548.5964 -1.1671864 -1.2559196 4.0765159 -6.3221554 -3548.5964 0 1099000 -3548.5964 -3548.5964 0.28224646 0.50954131 0.055107172 0.28209089 -3548.5964 0 1099100 -3548.5964 -3548.5964 0.0020111596 -0.0021881428 0.00015010846 0.0080715133 -3548.5964 0 1099200 -3548.5964 -3548.5964 0.0027471448 0.0030484011 0.001750414 0.0034426191 -3548.5964 0 1099300 -3548.5964 -3548.5964 2.6205626e-05 3.0644864e-05 3.0347694e-05 1.7624321e-05 -3548.5964 0 1099385 -3548.5964 -3548.5964 9.3234547e-08 4.4950785e-07 -7.7231645e-09 -1.6208105e-07 -3548.5964 0 Loop time of 2.89249 on 1 procs for 817 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.58945325 -3548.59641665 -3548.59641665 Force two-norm initial, final = 6.36977 5.70784e-10 Force max component initial, final = 6.1152 4.77545e-10 Final line search alpha, max atom move = 1 4.77545e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2032 | 2.2032 | 2.2032 | 0.0 | 76.17 Neigh | 0.30003 | 0.30003 | 0.30003 | 0.0 | 10.37 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 3.83 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.2772 | | | 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: 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 = 130 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 : 1099385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099385 -3548.5035 -3548.5035 548.47331 41.324133 -51.965164 1656.061 -3548.5035 0 1099400 -3548.504 -3548.504 366.12629 488.59673 648.3776 -38.595464 -3548.504 0 1099500 -3548.5041 -3548.5041 -127.05054 -206.78395 -66.94537 -107.42232 -3548.5041 0 1099600 -3548.5041 -3548.5041 0.83414302 0.52035445 1.2377657 0.74430893 -3548.5041 0 1099700 -3548.5041 -3548.5041 -0.87404113 -4.8482989 3.7457448 -1.5195693 -3548.5041 0 1099800 -3548.5041 -3548.5041 0.40377961 0.52369615 0.21400119 0.47364149 -3548.5041 0 1099900 -3548.5041 -3548.5041 0.00056095742 0.0063858329 0.00038362157 -0.0050865823 -3548.5041 0 1099989 -3548.5041 -3548.5041 -5.7262116e-05 -7.5210883e-05 -0.0005651463 0.00046857083 -3548.5041 0 Loop time of 2.26884 on 1 procs for 604 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 = -3548.50353847 -3548.5040946 -3548.5040946 Force two-norm initial, final = 1.82016 9.06881e-07 Force max component initial, final = 1.75934 6.00409e-07 Final line search alpha, max atom move = 1 6.00409e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7448 | 1.7448 | 1.7448 | 0.0 | 76.90 Neigh | 0.20664 | 0.20664 | 0.20664 | 0.0 | 9.11 Comm | 0.057683 | 0.057683 | 0.057683 | 0.0 | 2.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.03 Other | | 0.2589 | | | 11.41 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: 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 = 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 : 1099989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099989 -3548.6514 -3548.6514 -781.46401 220.43846 -12.565063 -2552.2654 -3548.6514 0 1100000 -3548.6525 -3548.6525 -29.320335 -503.15734 -168.00566 583.202 -3548.6525 0 1100100 -3548.6527 -3548.6527 -44.522944 97.016532 -32.034527 -198.55084 -3548.6527 0 1100200 -3548.6527 -3548.6527 -5.6135785 -4.373982 -8.9583563 -3.5083971 -3548.6527 0 1100300 -3548.6527 -3548.6527 -0.011540306 0.25516614 -1.1668421 0.877055 -3548.6527 0 1100400 -3548.6527 -3548.6527 -0.15684999 -0.10719215 -0.12147192 -0.24188591 -3548.6527 0 1100500 -3548.6527 -3548.6527 -0.018915605 -0.037435458 -0.0041759249 -0.015135432 -3548.6527 0 1100600 -3548.6527 -3548.6527 -0.0013071813 -0.0014834631 -0.00092086611 -0.0015172147 -3548.6527 0 1100700 -3548.6527 -3548.6527 -3.5820111e-07 -4.5980009e-07 -2.5990839e-07 -3.5489486e-07 -3548.6527 0 1100781 -3548.6527 -3548.6527 -1.2077052e-07 -1.9058627e-07 -7.4546299e-08 -9.7178978e-08 -3548.6527 0 Loop time of 2.9972 on 1 procs for 792 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 = -3548.65136847 -3548.65274162 -3548.65274162 Force two-norm initial, final = 2.81587 3.07534e-10 Force max component initial, final = 2.71152 2.02469e-10 Final line search alpha, max atom move = 1 2.02469e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2459 | 2.2459 | 2.2459 | 0.0 | 74.93 Neigh | 0.36465 | 0.36465 | 0.36465 | 0.0 | 12.17 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 3.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.271 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1100781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100781 -3549.0352 -3549.0352 -2031.7107 569.3114 -119.09343 -6545.3499 -3549.0352 0 1100800 -3549.0432 -3549.0432 -121.58343 -136.77651 -204.60398 -23.369798 -3549.0432 0 1100900 -3549.0446 -3549.0446 -62.592429 -101.28362 -70.028158 -16.465512 -3549.0446 0 1101000 -3549.0446 -3549.0446 -10.973442 2.4229016 -44.95019 9.6069613 -3549.0446 0 1101100 -3549.0446 -3549.0446 10.591569 7.7991001 6.6254072 17.350201 -3549.0446 0 1101200 -3549.0446 -3549.0446 0.011937943 2.7575999 -3.1347857 0.41299959 -3549.0446 0 1101300 -3549.0446 -3549.0446 0.11302368 -0.17427054 0.14079125 0.37255034 -3549.0446 0 1101400 -3549.0446 -3549.0446 -0.0089182962 0.10396646 -0.049072731 -0.08164862 -3549.0446 0 1101483 -3549.0446 -3549.0446 3.1999037e-05 9.8971365e-05 8.527518e-05 -8.8249434e-05 -3549.0446 0 Loop time of 2.77766 on 1 procs for 702 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 = -3549.03524715 -3549.04461936 -3549.04461936 Force two-norm initial, final = 7.22878 2.41518e-07 Force max component initial, final = 6.95345 1.05129e-07 Final line search alpha, max atom move = 1 1.05129e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9537 | 1.9537 | 1.9537 | 0.0 | 70.34 Neigh | 0.39759 | 0.39759 | 0.39759 | 0.0 | 14.31 Comm | 0.15101 | 0.15101 | 0.15101 | 0.0 | 5.44 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.016548 | 0.016548 | 0.016548 | 0.0 | 0.60 Other | | 0.2586 | | | 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: 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 = 180 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 : 1101483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101483 -3549.6642 -3549.6642 -3193.439 903.37693 17.803851 -10501.498 -3549.6642 0 1101500 -3549.685 -3549.685 -424.0765 -786.86171 617.73352 -1103.1013 -3549.685 0 1101600 -3549.6886 -3549.6886 -343.62265 -157.46202 -76.985036 -796.4209 -3549.6886 0 1101700 -3549.6887 -3549.6887 -16.155347 -0.10944358 -34.164251 -14.192347 -3549.6887 0 1101800 -3549.6887 -3549.6887 9.2628413 16.913302 6.5340928 4.3411287 -3549.6887 0 1101900 -3549.6887 -3549.6887 -0.95958604 14.382436 -2.191331 -15.069863 -3549.6887 0 1102000 -3549.6887 -3549.6887 -0.35449214 -0.45373627 -0.94990356 0.34016342 -3549.6887 0 1102100 -3549.6887 -3549.6887 -0.048304888 0.10884889 0.0015631934 -0.25532675 -3549.6887 0 1102200 -3549.6887 -3549.6887 -0.045020513 -0.29795535 0.12329851 0.039595306 -3549.6887 0 1102300 -3549.6887 -3549.6887 -0.00053437623 -0.00024420083 -0.00022931142 -0.0011296164 -3549.6887 0 1102400 -3549.6887 -3549.6887 -2.1275922e-05 -2.0244323e-05 -2.5949797e-05 -1.7633645e-05 -3549.6887 0 1102500 -3549.6887 -3549.6887 -5.8698956e-08 1.1472906e-07 -1.1943613e-08 -2.7888231e-07 -3549.6887 0 1102504 -3549.6887 -3549.6887 -3.6350226e-08 -1.209234e-07 -3.4032682e-08 4.5905405e-08 -3549.6887 0 Loop time of 3.91074 on 1 procs for 1021 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 = -3549.66418262 -3549.68869833 -3549.68869833 Force two-norm initial, final = 11.5946 2.77185e-10 Force max component initial, final = 11.155 1.28423e-10 Final line search alpha, max atom move = 1 1.28423e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7506 | 2.7506 | 2.7506 | 0.0 | 70.33 Neigh | 0.52719 | 0.52719 | 0.52719 | 0.0 | 13.48 Comm | 0.20813 | 0.20813 | 0.20813 | 0.0 | 5.32 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.03 Other | | 0.4234 | | | 10.83 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: 59505 ave 59505 max 59505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59505 Ave neighs/atom = 512.974 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 : 1102504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102504 -3550.5462 -3550.5462 -4595.9499 1068.7192 -244.64594 -14611.923 -3550.5462 0 1102600 -3550.5934 -3550.5934 252.85786 785.70753 -155.17572 128.04178 -3550.5934 0 1102700 -3550.5938 -3550.5938 -9.9609242 -50.585956 23.289124 -2.5859409 -3550.5938 0 1102800 -3550.5938 -3550.5938 0.88140986 1.7555245 0.30318177 0.58552333 -3550.5938 0 1102900 -3550.5938 -3550.5938 -3.0553593 1.2952664 -0.81200485 -9.6493393 -3550.5938 0 1103000 -3550.5938 -3550.5938 0.19835127 0.96291987 -0.19374808 -0.17411798 -3550.5938 0 1103025 -3550.5938 -3550.5938 -0.0016161259 0.0011128977 -0.10063562 0.094674343 -3550.5938 0 Loop time of 2.00801 on 1 procs for 521 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 = -3550.54621648 -3550.59384807 -3550.59384807 Force two-norm initial, final = 16.1082 0.00019467 Force max component initial, final = 15.5184 0.000106854 Final line search alpha, max atom move = 1 0.000106854 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 66.22 Neigh | 0.44841 | 0.44841 | 0.44841 | 0.0 | 22.33 Comm | 0.06517 | 0.06517 | 0.06517 | 0.0 | 3.25 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.03 Other | | 0.164 | | | 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: 59441 ave 59441 max 59441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59441 Ave neighs/atom = 512.422 Neighbor list builds = 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 : 1103025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103025 -3551.6944 -3551.6944 -5734.4798 1358.9989 -127.09578 -18435.342 -3551.6944 0 1103100 -3551.7712 -3551.7712 282.12975 241.95537 268.30393 336.12995 -3551.7712 0 1103200 -3551.7721 -3551.7721 -8.9239652 12.178721 -36.970061 -1.9805566 -3551.7721 0 1103300 -3551.7721 -3551.7721 -6.9107855 -4.6862799 1.4851809 -17.531258 -3551.7721 0 1103400 -3551.7722 -3551.7722 -14.781301 -8.223988 -21.217781 -14.902133 -3551.7722 0 1103500 -3551.7722 -3551.7722 2.0869463 0.32958489 9.2654355 -3.3341816 -3551.7722 0 1103600 -3551.7722 -3551.7722 -0.039097518 -0.1628255 0.10717027 -0.061637324 -3551.7722 0 1103700 -3551.7722 -3551.7722 -0.11026909 -0.74275843 0.23503049 0.17692066 -3551.7722 0 1103800 -3551.7722 -3551.7722 0.00069634554 -0.006801646 0.0046257884 0.0042648942 -3551.7722 0 1103859 -3551.7722 -3551.7722 -2.5372469e-05 3.5438494e-05 3.2324579e-05 -0.00014388048 -3551.7722 0 Loop time of 3.61744 on 1 procs for 834 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.69436951 -3551.77215174 -3551.77215174 Force two-norm initial, final = 20.3297 4.52864e-07 Force max component initial, final = 19.5739 1.52766e-07 Final line search alpha, max atom move = 1 1.52766e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5595 | 2.5595 | 2.5595 | 0.0 | 70.75 Neigh | 0.57788 | 0.57788 | 0.57788 | 0.0 | 15.97 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 4.36 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.03 Other | | 0.3211 | | | 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: 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 = 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 : 1103859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103859 -3553.1242 -3553.1242 -6994.3768 1368.2237 -44.70143 -22306.653 -3553.1242 0 1103900 -3553.2341 -3553.2341 -248.64133 308.60115 -669.17963 -385.34552 -3553.2341 0 1104000 -3553.2402 -3553.2402 -27.97167 -19.076934 -31.510631 -33.327445 -3553.2402 0 1104100 -3553.2404 -3553.2404 -15.673888 -15.326831 -53.596174 21.901341 -3553.2404 0 1104200 -3553.2404 -3553.2404 2.7970269 4.2584517 2.2018374 1.9307917 -3553.2404 0 1104300 -3553.2404 -3553.2404 -1.6140163 -1.5937157 -1.0953715 -2.1529616 -3553.2404 0 1104400 -3553.2404 -3553.2404 1.86701 -0.66631577 3.0470081 3.2203378 -3553.2404 0 1104500 -3553.2404 -3553.2404 -0.037185769 0.088508472 -0.35003811 0.14997233 -3553.2404 0 1104600 -3553.2404 -3553.2404 0.039025526 -0.086708344 0.29302838 -0.089243459 -3553.2404 0 1104700 -3553.2404 -3553.2404 0.02898218 0.01712342 0.05074298 0.019080139 -3553.2404 0 1104800 -3553.2404 -3553.2404 0.00014593609 0.00012254752 0.00025589886 5.9361886e-05 -3553.2404 0 1104900 -3553.2404 -3553.2404 6.5392829e-07 9.935711e-07 3.58908e-07 6.0930577e-07 -3553.2404 0 1105000 -3553.2404 -3553.2404 5.108097e-07 1.1674169e-06 8.0978881e-08 2.8403333e-07 -3553.2404 0 1105012 -3553.2404 -3553.2404 3.1948571e-07 6.5858293e-07 -2.9430312e-07 5.9417733e-07 -3553.2404 0 Loop time of 4.83571 on 1 procs for 1153 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 = -3553.12418419 -3553.24039146 -3553.24039146 Force two-norm initial, final = 24.582 1.02747e-09 Force max component initial, final = 23.6767 6.98728e-10 Final line search alpha, max atom move = 1 6.98728e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4904 | 3.4904 | 3.4904 | 0.0 | 72.18 Neigh | 0.67735 | 0.67735 | 0.67735 | 0.0 | 14.01 Comm | 0.20589 | 0.20589 | 0.20589 | 0.0 | 4.26 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.03 Other | | 0.4602 | | | 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: 59455 ave 59455 max 59455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59455 Ave neighs/atom = 512.543 Neighbor list builds = 300 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105012 -3554.8521 -3554.8521 -8234.2689 1341.5936 -14.974817 -26029.425 -3554.8521 0 1105100 -3555.0128 -3555.0128 -842.31942 -404.40711 -1185.4212 -937.12992 -3555.0128 0 1105200 -3555.0142 -3555.0142 -75.539701 102.79612 -111.07256 -218.34265 -3555.0142 0 1105300 -3555.0142 -3555.0142 21.886076 -21.353544 203.86682 -116.85505 -3555.0142 0 1105400 -3555.0142 -3555.0142 -1.1215571 0.83715081 -2.4085622 -1.7932599 -3555.0142 0 1105500 -3555.0143 -3555.0143 -11.352397 -18.332447 -4.6257242 -11.099019 -3555.0143 0 1105600 -3555.0143 -3555.0143 -0.038071049 0.037440813 -0.075602621 -0.076051339 -3555.0143 0 1105700 -3555.0143 -3555.0143 0.0054509037 0.0031769072 0.0064189724 0.0067568314 -3555.0143 0 1105800 -3555.0143 -3555.0143 5.1218919e-07 3.5692315e-07 6.3655862e-07 5.4308579e-07 -3555.0143 0 1105870 -3555.0143 -3555.0143 -2.4214082e-07 -4.5711989e-07 7.6334912e-08 -3.4563748e-07 -3555.0143 0 Loop time of 2.44479 on 1 procs for 858 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 = -3554.85210569 -3555.01425046 -3555.01425046 Force two-norm initial, final = 28.6799 6.59574e-10 Force max component initial, final = 27.6172 4.84754e-10 Final line search alpha, max atom move = 1 4.84754e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7368 | 1.7368 | 1.7368 | 0.0 | 71.04 Neigh | 0.45627 | 0.45627 | 0.45627 | 0.0 | 18.66 Comm | 0.081407 | 0.081407 | 0.081407 | 0.0 | 3.33 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.04 Other | | 0.1692 | | | 6.92 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: 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 = 318 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 : 1105870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105870 -3556.8909 -3556.8909 -9542.3658 996.03137 23.225964 -29646.355 -3556.8909 0 1105900 -3557.0842 -3557.0842 -175.96727 -1530.4913 2076.8687 -1074.2793 -3557.0842 0 1106000 -3557.1056 -3557.1056 559.74387 1248.1918 26.392903 404.64687 -3557.1056 0 1106100 -3557.106 -3557.106 5.519522 32.76748 68.086726 -84.29564 -3557.106 0 1106200 -3557.106 -3557.106 3.7105176 1.3696649 -2.1217518 11.88364 -3557.106 0 1106300 -3557.1061 -3557.1061 29.112622 46.923439 38.595175 1.8192511 -3557.1061 0 1106400 -3557.1061 -3557.1061 -0.010435971 -0.069852114 -0.62881617 0.66736037 -3557.1061 0 1106500 -3557.1061 -3557.1061 -0.36232468 0.11076356 7.6948318e-05 -1.1978145 -3557.1061 0 1106600 -3557.1061 -3557.1061 -0.13814252 -0.27507206 -0.13644773 -0.0029077823 -3557.1061 0 1106603 -3557.1061 -3557.1061 0.076880329 0.1502375 0.10272464 -0.022321159 -3557.1061 0 Loop time of 1.9931 on 1 procs for 733 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 = -3556.89089564 -3557.10605569 -3557.10605569 Force two-norm initial, final = 32.6513 0.000198945 Force max component initial, final = 31.4403 0.000159234 Final line search alpha, max atom move = 1 0.000159234 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 66.92 Neigh | 0.41972 | 0.41972 | 0.41972 | 0.0 | 21.06 Comm | 0.073842 | 0.073842 | 0.073842 | 0.0 | 3.70 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.04 Other | | 0.1647 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 356 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106603 -3559.2456 -3559.2456 -10849.203 444.63473 189.01142 -33181.255 -3559.2456 0 1106700 -3559.5125 -3559.5125 77.374934 1414.1996 -1661.3111 479.23639 -3559.5125 0 1106800 -3559.5185 -3559.5185 -134.30881 -410.81772 -43.672998 51.564298 -3559.5185 0 1106900 -3559.5186 -3559.5186 20.110652 22.495003 10.638959 27.197994 -3559.5186 0 1107000 -3559.5186 -3559.5186 0.79276597 4.7733894 0.65754733 -3.0526388 -3559.5186 0 1107100 -3559.5186 -3559.5186 -0.90055362 -0.87926199 -1.2208264 -0.60157251 -3559.5186 0 1107200 -3559.5186 -3559.5186 -0.0010126669 -0.0011996016 -0.0012684055 -0.00056999369 -3559.5186 0 1107300 -3559.5186 -3559.5186 -1.3964763e-06 -9.0424333e-08 -1.1691318e-06 -2.9298728e-06 -3559.5186 0 1107400 -3559.5186 -3559.5186 1.4379926e-07 2.9303615e-08 1.3687301e-07 2.6522116e-07 -3559.5186 0 1107451 -3559.5186 -3559.5186 -7.314224e-08 2.0135206e-08 -1.8606417e-07 -5.3497757e-08 -3559.5186 0 Loop time of 1.99914 on 1 procs for 848 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 = -3559.24562188 -3559.51859205 -3559.51859205 Force two-norm initial, final = 36.5239 2.35247e-10 Force max component initial, final = 35.1706 1.97117e-10 Final line search alpha, max atom move = 1 1.97117e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3781 | 1.3781 | 1.3781 | 0.0 | 68.94 Neigh | 0.38118 | 0.38118 | 0.38118 | 0.0 | 19.07 Comm | 0.062337 | 0.062337 | 0.062337 | 0.0 | 3.12 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.1764 | | | 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: 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 = 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 : 1107451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107451 -3561.9016 -3561.9016 -11798.348 -304.42356 479.71031 -35570.332 -3561.9016 0 1107500 -3562.2143 -3562.2143 -1695.9671 -2738.2243 -881.82149 -1467.8554 -3562.2143 0 1107600 -3562.2262 -3562.2262 -122.43602 -16.739498 -701.78359 351.21502 -3562.2262 0 1107700 -3562.2269 -3562.2269 44.269093 74.422247 50.865495 7.519536 -3562.2269 0 1107800 -3562.2269 -3562.2269 8.4027922 10.154757 9.4030968 5.6505227 -3562.2269 0 1107900 -3562.2269 -3562.2269 8.8761042 27.708267 -6.3907662 5.3108119 -3562.2269 0 1108000 -3562.2269 -3562.2269 -2.2576462 0.25219337 0.9621229 -7.9872549 -3562.2269 0 1108100 -3562.2269 -3562.2269 -0.48121641 -0.919027 0.049166104 -0.57378832 -3562.2269 0 1108118 -3562.2269 -3562.2269 -0.2871943 -0.15262201 -0.021945336 -0.68701555 -3562.2269 0 Loop time of 1.78939 on 1 procs for 667 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 = -3561.90162514 -3562.22692061 -3562.22692061 Force two-norm initial, final = 39.1981 0.000751139 Force max component initial, final = 37.6809 0.00072781 Final line search alpha, max atom move = 1 0.00072781 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 63.30 Neigh | 0.40668 | 0.40668 | 0.40668 | 0.0 | 22.73 Comm | 0.098553 | 0.098553 | 0.098553 | 0.0 | 5.51 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.1506 | | | 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: 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 = 286 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 : 1108118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108118 -3564.7974 -3564.7974 -12549.167 -1456.8906 969.43335 -37160.043 -3564.7974 0 1108200 -3565.1555 -3565.1555 -460.03516 -3622.8685 2448.7126 -205.94958 -3565.1555 0 1108300 -3565.1608 -3565.1608 -66.030402 148.93852 -35.497186 -311.53254 -3565.1608 0 1108400 -3565.1611 -3565.1611 -15.605723 20.895037 7.2471206 -74.959326 -3565.1611 0 1108500 -3565.1612 -3565.1612 -2.9446354 -1.6252887 0.14381416 -7.3524316 -3565.1612 0 1108600 -3565.1612 -3565.1612 1.5846266 -0.31211312 3.177677 1.8883159 -3565.1612 0 1108700 -3565.1612 -3565.1612 0.19480847 0.7476185 -0.4994602 0.33626711 -3565.1612 0 1108800 -3565.1612 -3565.1612 0.052989158 0.013165957 0.070863224 0.074938293 -3565.1612 0 1108867 -3565.1612 -3565.1612 -0.0096331235 -0.011787519 -0.0084643458 -0.0086475057 -3565.1612 0 Loop time of 2.10345 on 1 procs for 749 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 = -3564.79743148 -3565.16119502 -3565.16119502 Force two-norm initial, final = 41.0144 2.66971e-05 Force max component initial, final = 39.3405 1.24697e-05 Final line search alpha, max atom move = 1 1.24697e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3465 | 1.3465 | 1.3465 | 0.0 | 64.01 Neigh | 0.49587 | 0.49587 | 0.49587 | 0.0 | 23.57 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 6.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.1336 | | | 6.35 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: 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 = 296 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108867 -3567.809 -3567.809 -12860.246 -3004.6919 1569.8134 -37145.858 -3567.809 0 1108900 -3568.1457 -3568.1457 1610.1429 1323.5643 3382.8235 124.04081 -3568.1457 0 1109000 -3568.1782 -3568.1782 50.572361 118.08036 -130.69075 164.32747 -3568.1782 0 1109100 -3568.1784 -3568.1784 354.049 587.36314 225.45472 249.32912 -3568.1784 0 1109200 -3568.1785 -3568.1785 -69.628894 -14.451537 -223.1048 28.669653 -3568.1785 0 1109300 -3568.1785 -3568.1785 -0.092099505 1.9489923 -2.5111342 0.28584339 -3568.1785 0 1109400 -3568.1785 -3568.1785 -3.0020117 -5.7707895 -0.04757648 -3.1876691 -3568.1785 0 1109500 -3568.1785 -3568.1785 -0.22079823 -0.059358734 0.37567247 -0.97870842 -3568.1785 0 1109593 -3568.1785 -3568.1785 0.17366891 0.44961365 -0.90017581 0.97156888 -3568.1785 0 Loop time of 1.82176 on 1 procs for 726 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 = -3567.80901014 -3568.17850349 -3568.17850349 Force two-norm initial, final = 41.1367 0.00148908 Force max component initial, final = 39.3005 0.00102802 Final line search alpha, max atom move = 1 0.00102802 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 64.45 Neigh | 0.40989 | 0.40989 | 0.40989 | 0.0 | 22.50 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 5.89 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.04 Other | | 0.1296 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 326 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 : 1109593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109593 -3570.7123 -3570.7123 -12052.638 -4826.3734 2948.5008 -34280.043 -3570.7123 0 1109600 -3570.9307 -3570.9307 -7621.2626 -2111.1054 -12364.101 -8388.5817 -3570.9307 0 1109700 -3571.0335 -3571.0335 -620.83317 -370.89229 -313.64774 -1177.9595 -3571.0335 0 1109800 -3571.0347 -3571.0347 -428.99585 -574.88558 -207.96924 -504.13272 -3571.0347 0 1109900 -3571.0348 -3571.0348 -22.414467 -49.978358 9.9949821 -27.260025 -3571.0348 0 1110000 -3571.0348 -3571.0348 -21.495495 -8.1050544 -14.216469 -42.164962 -3571.0348 0 1110100 -3571.0348 -3571.0348 -7.7703667 -15.026127 -5.4682905 -2.8166829 -3571.0348 0 1110200 -3571.0348 -3571.0348 -0.2083146 -0.062508062 0.36924109 -0.93167683 -3571.0348 0 1110300 -3571.0348 -3571.0348 0.11816304 -0.79943081 -1.3797315 2.5336514 -3571.0348 0 1110368 -3571.0348 -3571.0348 0.093958209 0.10981206 -0.25343827 0.42550084 -3571.0348 0 Loop time of 1.93215 on 1 procs for 775 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 = -3570.71227036 -3571.03478871 -3571.03478871 Force two-norm initial, final = 38.3299 0.000650152 Force max component initial, final = 36.246 0.000449957 Final line search alpha, max atom move = 1 0.000449957 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3515 | 1.3515 | 1.3515 | 0.0 | 69.95 Neigh | 0.33773 | 0.33773 | 0.33773 | 0.0 | 17.48 Comm | 0.07463 | 0.07463 | 0.07463 | 0.0 | 3.86 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.1673 | | | 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: 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 = 300 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 : 1110368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110368 -3573.1841 -3573.1841 -10334.918 -6875.5362 4427.8817 -28557.099 -3573.1841 0 1110400 -3573.3862 -3573.3862 3317.5648 3370.6289 3721.9627 2860.1027 -3573.3862 0 1110500 -3573.4021 -3573.4021 375.76164 -642.36683 1185.0135 584.63828 -3573.4021 0 1110600 -3573.4025 -3573.4025 7.3285482 -0.96227232 -13.300961 36.248877 -3573.4025 0 1110700 -3573.4026 -3573.4026 -3.2308297 29.634175 0.25058836 -39.577252 -3573.4026 0 1110800 -3573.4026 -3573.4026 2.8424293 13.703454 15.264305 -20.440471 -3573.4026 0 1110900 -3573.4026 -3573.4026 -13.968985 -18.224332 -13.60201 -10.080613 -3573.4026 0 1111000 -3573.4026 -3573.4026 -0.91586789 -1.4826778 -1.7171422 0.45221633 -3573.4026 0 1111100 -3573.4026 -3573.4026 -0.70995288 -0.49911641 -1.2027644 -0.42797784 -3573.4026 0 1111200 -3573.4026 -3573.4026 -0.0028622351 -0.0028025466 -0.0010708435 -0.0047133154 -3573.4026 0 1111300 -3573.4026 -3573.4026 -0.0002238165 -0.00055632902 0.0014646658 -0.0015797863 -3573.4026 0 1111400 -3573.4026 -3573.4026 4.4012263e-07 2.9851633e-07 2.9171767e-06 -1.8953251e-06 -3573.4026 0 1111500 -3573.4026 -3573.4026 -1.3723253e-06 -1.0542237e-06 -3.8012268e-06 7.3847449e-07 -3573.4026 0 1111600 -3573.4026 -3573.4026 -4.1108561e-09 2.290162e-07 -2.6818628e-07 2.6837515e-08 -3573.4026 0 1111606 -3573.4026 -3573.4026 8.4717986e-09 9.7801175e-09 7.1902102e-09 8.4450682e-09 -3573.4026 0 Loop time of 3.68973 on 1 procs for 1238 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 = -3573.18405764 -3573.40260185 -3573.40260185 Force two-norm initial, final = 32.6978 4.14203e-11 Force max component initial, final = 30.178 1.03308e-11 Final line search alpha, max atom move = 1 1.03308e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.607 | 2.607 | 2.607 | 0.0 | 70.65 Neigh | 0.58875 | 0.58875 | 0.58875 | 0.0 | 15.96 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 4.17 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.03 Other | | 0.3386 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 320 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 : 1111606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111606 -3574.863 -3574.863 -7200.4723 -9034.5651 6441.7489 -19008.601 -3574.863 0 1111700 -3574.9577 -3574.9577 -375.04028 -830.82414 -234.4515 -59.845193 -3574.9577 0 1111800 -3574.9586 -3574.9586 40.071235 57.319372 74.787654 -11.89332 -3574.9586 0 1111900 -3574.9586 -3574.9586 24.700527 46.631007 9.9589017 17.511674 -3574.9586 0 1112000 -3574.9586 -3574.9586 0.65287282 -2.5828499 0.46828273 4.0731856 -3574.9586 0 1112100 -3574.9586 -3574.9586 5.2940639 -1.0040561 11.377554 5.508694 -3574.9586 0 1112200 -3574.9586 -3574.9586 -0.29892412 -0.26836291 -0.29359342 -0.33481601 -3574.9586 0 1112226 -3574.9586 -3574.9586 0.016971776 0.015230983 0.015912372 0.019771973 -3574.9586 0 Loop time of 1.75726 on 1 procs for 620 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 = -3574.86295583 -3574.95861327 -3574.95861327 Force two-norm initial, final = 24.0452 7.06618e-05 Force max component initial, final = 20.0787 2.08867e-05 Final line search alpha, max atom move = 1 2.08867e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1922 | 1.1922 | 1.1922 | 0.0 | 67.85 Neigh | 0.38292 | 0.38292 | 0.38292 | 0.0 | 21.79 Comm | 0.065229 | 0.065229 | 0.065229 | 0.0 | 3.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.04 Other | | 0.1161 | | | 6.61 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: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 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 : 1112226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112226 -3575.5209 -3575.5209 -2618.3543 -9287.4771 8427.261 -6994.8467 -3575.5209 0 1112300 -3575.5356 -3575.5356 -60.555426 -62.32837 -62.21825 -57.119657 -3575.5356 0 1112400 -3575.5359 -3575.5359 4.1780176 11.997036 -52.749442 53.286459 -3575.5359 0 1112500 -3575.536 -3575.536 1.2069151 -4.4707582 4.252548 3.8389555 -3575.536 0 1112600 -3575.536 -3575.536 1.1352307 1.0052912 2.1221871 0.27821382 -3575.536 0 1112700 -3575.536 -3575.536 0.42734463 0.40233216 0.99055785 -0.11085613 -3575.536 0 1112800 -3575.536 -3575.536 0.021837058 0.1801518 -0.15408098 0.039440353 -3575.536 0 1112900 -3575.536 -3575.536 0.091666751 0.053407381 0.10840522 0.11318766 -3575.536 0 1113000 -3575.536 -3575.536 -0.0024389687 -0.0015621051 0.00015029891 -0.0059051001 -3575.536 0 1113100 -3575.536 -3575.536 3.9475633e-07 6.8237216e-07 1.6436898e-07 3.3752787e-07 -3575.536 0 1113143 -3575.536 -3575.536 4.0192147e-08 5.6304648e-08 5.4409236e-08 9.8625554e-09 -3575.536 0 Loop time of 2.14347 on 1 procs for 917 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 = -3575.52091916 -3575.53595192 -3575.53595192 Force two-norm initial, final = 15.3403 1.33815e-10 Force max component initial, final = 9.80754 5.94655e-11 Final line search alpha, max atom move = 1 5.94655e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.624 | 1.624 | 1.624 | 0.0 | 75.76 Neigh | 0.24076 | 0.24076 | 0.24076 | 0.0 | 11.23 Comm | 0.06014 | 0.06014 | 0.06014 | 0.0 | 2.81 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.05 Other | | 0.2173 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 1113143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113143 -3575.2205 -3575.2205 1456.1962 -9205.1889 9632.8463 3940.9311 -3575.2205 0 1113200 -3575.2268 -3575.2268 -279.97096 -481.96167 -524.72457 166.77336 -3575.2268 0 1113300 -3575.2269 -3575.2269 25.320367 20.666251 -7.5633558 62.858205 -3575.2269 0 1113400 -3575.2269 -3575.2269 -2.0887759 5.0068954 -6.7078928 -4.5653303 -3575.2269 0 1113500 -3575.2269 -3575.2269 -0.23963351 10.892187 -6.3164323 -5.2946552 -3575.2269 0 1113600 -3575.2269 -3575.2269 -2.7917053 -1.795399 -4.1145573 -2.4651596 -3575.2269 0 1113700 -3575.2269 -3575.2269 -0.010352799 0.07305776 0.048157673 -0.15227383 -3575.2269 0 1113800 -3575.2269 -3575.2269 -0.087985276 -0.099732852 -0.090024525 -0.074198453 -3575.2269 0 1113900 -3575.2269 -3575.2269 1.5351242e-06 6.0021863e-05 6.004199e-05 -0.00011545848 -3575.2269 0 1114000 -3575.2269 -3575.2269 -7.6934859e-08 -1.9105996e-07 -1.1196112e-07 7.2216505e-08 -3575.2269 0 1114061 -3575.2269 -3575.2269 -6.7973256e-10 -2.2519346e-08 -8.0536402e-09 2.8533789e-08 -3575.2269 0 Loop time of 1.92493 on 1 procs for 918 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 = -3575.2204776 -3575.22694281 -3575.22694281 Force two-norm initial, final = 14.7296 6.70989e-11 Force max component initial, final = 10.1712 3.0128e-11 Final line search alpha, max atom move = 1 3.0128e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 72.97 Neigh | 0.28348 | 0.28348 | 0.28348 | 0.0 | 14.73 Comm | 0.069917 | 0.069917 | 0.069917 | 0.0 | 3.63 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.1656 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 242 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 : 1114061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114061 -3574.2778 -3574.2778 4448.6406 -8302.8 9868.9903 11779.731 -3574.2778 0 1114100 -3574.3112 -3574.3112 -415.07898 528.76581 -63.151511 -1710.8512 -3574.3112 0 1114200 -3574.3132 -3574.3132 -183.51114 -240.78941 -130.02511 -179.71889 -3574.3132 0 1114300 -3574.3133 -3574.3133 -1.0400175 -3.6016027 -0.49586884 0.977419 -3574.3133 0 1114400 -3574.3133 -3574.3133 -0.93485264 -1.1439376 -0.80485172 -0.85576864 -3574.3133 0 1114481 -3574.3133 -3574.3133 0.19291386 0.18074589 0.11929854 0.27869717 -3574.3133 0 Loop time of 1.28258 on 1 procs for 420 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.27778945 -3574.31328632 -3574.31328632 Force two-norm initial, final = 18.8547 0.000557441 Force max component initial, final = 12.4388 0.000294276 Final line search alpha, max atom move = 1 0.000294276 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7653 | 0.7653 | 0.7653 | 0.0 | 59.67 Neigh | 0.38983 | 0.38983 | 0.38983 | 0.0 | 30.39 Comm | 0.037436 | 0.037436 | 0.037436 | 0.0 | 2.92 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.04 Other | | 0.08943 | | | 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: 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 = 195 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 : 1114481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114481 -3573.0568 -3573.0568 6240.9599 -6726.2571 9378.5886 16070.548 -3573.0568 0 1114500 -3573.1068 -3573.1068 1783.3399 1733.3467 726.77327 2889.8999 -3573.1068 0 1114600 -3573.1165 -3573.1165 -48.820232 -56.838992 181.10604 -270.72775 -3573.1165 0 1114700 -3573.1169 -3573.1169 -6.2455445 -5.6867429 -3.380644 -9.6692465 -3573.1169 0 1114800 -3573.1169 -3573.1169 19.41627 18.861573 7.2189984 32.168237 -3573.1169 0 1114900 -3573.1169 -3573.1169 0.80785076 -4.588612 2.2518266 4.7603377 -3573.1169 0 1115000 -3573.1169 -3573.1169 0.0042535681 -0.18874167 0.41253381 -0.21103143 -3573.1169 0 1115100 -3573.1169 -3573.1169 -0.014452125 -0.0035834105 -0.014822522 -0.024950444 -3573.1169 0 1115151 -3573.1169 -3573.1169 -0.046063631 -0.076794308 -0.022735929 -0.038660655 -3573.1169 0 Loop time of 2.01736 on 1 procs for 670 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 = -3573.05677794 -3573.11694016 -3573.11694016 Force two-norm initial, final = 21.5349 9.44779e-05 Force max component initial, final = 16.9724 8.11379e-05 Final line search alpha, max atom move = 1 8.11379e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 73.08 Neigh | 0.31289 | 0.31289 | 0.31289 | 0.0 | 15.51 Comm | 0.068356 | 0.068356 | 0.068356 | 0.0 | 3.39 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.1608 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 266 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115151 -3571.8262 -3571.8262 6491.511 -5573.6704 8089.1972 16959.006 -3571.8262 0 1115200 -3571.8879 -3571.8879 -1344.5327 -491.41996 -674.79166 -2867.3866 -3571.8879 0 1115300 -3571.8902 -3571.8902 -54.021323 -120.97073 -93.509926 52.416691 -3571.8902 0 1115400 -3571.8902 -3571.8902 -13.453561 4.5318155 -4.7674455 -40.125053 -3571.8902 0 1115500 -3571.8903 -3571.8903 10.495418 24.240554 1.0351327 6.2105687 -3571.8903 0 1115600 -3571.8903 -3571.8903 -1.2086876 -1.8697163 -0.15556537 -1.6007811 -3571.8903 0 1115700 -3571.8903 -3571.8903 0.01263712 0.090723786 0.064098843 -0.11691127 -3571.8903 0 1115800 -3571.8903 -3571.8903 0.47611773 0.32031776 0.42976211 0.67827333 -3571.8903 0 1115900 -3571.8903 -3571.8903 -0.0051330963 0.080593341 -0.027623229 -0.068369401 -3571.8903 0 1116000 -3571.8903 -3571.8903 -4.9447622e-07 2.8273863e-06 -5.3384033e-06 1.0275884e-06 -3571.8903 0 1116100 -3571.8903 -3571.8903 1.9708359e-06 2.9744767e-06 5.7787295e-07 2.3601581e-06 -3571.8903 0 1116131 -3571.8903 -3571.8903 5.4372828e-08 3.0797607e-08 3.2744146e-08 9.9576732e-08 -3571.8903 0 Loop time of 3.25082 on 1 procs for 980 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 = -3571.82623797 -3571.89025189 -3571.89025189 Force two-norm initial, final = 21.3886 2.03595e-10 Force max component initial, final = 17.9147 1.05183e-10 Final line search alpha, max atom move = 1 1.05183e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3135 | 2.3135 | 2.3135 | 0.0 | 71.17 Neigh | 0.53295 | 0.53295 | 0.53295 | 0.0 | 16.39 Comm | 0.090826 | 0.090826 | 0.090826 | 0.0 | 2.79 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.04 Other | | 0.3122 | | | 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: 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 = 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 : 1116131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116131 -3570.747 -3570.747 5489.2875 -4423.3099 6306.014 14585.158 -3570.747 0 1116200 -3570.7954 -3570.7954 -334.97214 -79.829113 -621.2489 -303.83841 -3570.7954 0 1116300 -3570.7965 -3570.7965 7.5878914 24.306367 -40.016467 38.473775 -3570.7965 0 1116400 -3570.7965 -3570.7965 3.0128409 -3.1009478 -1.1428168 13.282287 -3570.7965 0 1116500 -3570.7965 -3570.7965 5.5088128 6.7231879 5.5173349 4.2859157 -3570.7965 0 1116600 -3570.7965 -3570.7965 0.87906983 2.4717143 0.13933835 0.026156847 -3570.7965 0 1116700 -3570.7965 -3570.7965 -0.30918264 0.13925487 -0.85964048 -0.20716231 -3570.7965 0 1116800 -3570.7965 -3570.7965 -0.13869189 0.87056709 -0.50928287 -0.77735989 -3570.7965 0 1116900 -3570.7965 -3570.7965 -0.049189676 0.31076328 -0.51367209 0.055339774 -3570.7965 0 1117000 -3570.7965 -3570.7965 0.018504983 -0.0067823465 0.043389105 0.01890819 -3570.7965 0 1117100 -3570.7965 -3570.7965 -0.00093633029 0.0020738447 -0.005450643 0.00056780743 -3570.7965 0 1117200 -3570.7965 -3570.7965 -0.00098606356 -0.00088254949 -0.0012429351 -0.00083270611 -3570.7965 0 1117300 -3570.7965 -3570.7965 2.6208029e-07 2.0541352e-07 3.4757891e-07 2.3324845e-07 -3570.7965 0 1117339 -3570.7965 -3570.7965 6.3278935e-07 1.0528455e-06 2.458692e-07 5.9965333e-07 -3570.7965 0 Loop time of 3.29258 on 1 procs for 1208 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 = -3570.74700646 -3570.79653652 -3570.79653652 Force two-norm initial, final = 18.0673 1.31295e-09 Force max component initial, final = 15.4108 1.11279e-09 Final line search alpha, max atom move = 1 1.11279e-09 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5318 | 2.5318 | 2.5318 | 0.0 | 76.89 Neigh | 0.37065 | 0.37065 | 0.37065 | 0.0 | 11.26 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 3.79 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.04 Other | | 0.2636 | | | 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: 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 = 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 : 1117339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117339 -3569.8993 -3569.8993 4340.5508 -3168.4821 4648.1924 11541.942 -3569.8993 0 1117400 -3569.9298 -3569.9298 220.98173 124.73 162.08208 376.1331 -3569.9298 0 1117500 -3569.9304 -3569.9304 29.25926 35.278526 10.823938 41.675315 -3569.9304 0 1117600 -3569.9304 -3569.9304 -2.1709413 -1.5446203 -2.2513419 -2.7168616 -3569.9304 0 1117700 -3569.9304 -3569.9304 20.25158 14.246705 20.09695 26.411084 -3569.9304 0 1117800 -3569.9304 -3569.9304 -0.03642743 -1.5397137 1.7284251 -0.29799372 -3569.9304 0 1117822 -3569.9304 -3569.9304 -0.044615631 -0.20873615 0.042055793 0.032833464 -3569.9304 0 Loop time of 1.30123 on 1 procs for 483 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 = -3569.89931342 -3569.93039751 -3569.93039751 Force two-norm initial, final = 14.0775 0.000293223 Force max component initial, final = 12.1978 0.000220649 Final line search alpha, max atom move = 1 0.000220649 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85943 | 0.85943 | 0.85943 | 0.0 | 66.05 Neigh | 0.29273 | 0.29273 | 0.29273 | 0.0 | 22.50 Comm | 0.044723 | 0.044723 | 0.044723 | 0.0 | 3.44 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.04 Other | | 0.1037 | | | 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: 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 = 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 : 1117822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117822 -3569.3339 -3569.3339 3049.5328 -1900.6178 3120.9072 7928.3088 -3569.3339 0 1117900 -3569.348 -3569.348 -93.546351 -281.22005 9.2954681 -8.7144731 -3569.348 0 1118000 -3569.3483 -3569.3483 -1.7793285 -4.7102532 -5.9297456 5.3020133 -3569.3483 0 1118100 -3569.3483 -3569.3483 -1.0524608 -1.2305502 -0.73143481 -1.1953973 -3569.3483 0 1118200 -3569.3483 -3569.3483 -0.70792384 0.16700851 -1.3467797 -0.94400037 -3569.3483 0 1118300 -3569.3483 -3569.3483 -0.081427028 -0.3381752 -0.072649935 0.16654405 -3569.3483 0 1118400 -3569.3483 -3569.3483 -0.017571887 0.10264463 0.13169499 -0.28705529 -3569.3483 0 1118500 -3569.3483 -3569.3483 -0.0068309853 -0.070292013 -0.0024509529 0.05225001 -3569.3483 0 1118600 -3569.3483 -3569.3483 -0.00032913466 0.002185739 -0.0024193961 -0.00075374685 -3569.3483 0 1118700 -3569.3483 -3569.3483 -0.00072338682 2.6807256e-05 -0.0010510167 -0.0011459511 -3569.3483 0 1118800 -3569.3483 -3569.3483 -1.8385259e-05 -1.0832656e-05 -2.1247973e-06 -4.2198324e-05 -3569.3483 0 1118900 -3569.3483 -3569.3483 2.1797478e-07 2.0225306e-07 2.4198618e-07 2.096851e-07 -3569.3483 0 1118903 -3569.3483 -3569.3483 3.231035e-07 4.3531031e-07 6.8828979e-07 -1.5428959e-07 -3569.3483 0 Loop time of 2.39997 on 1 procs for 1081 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 = -3569.33391351 -3569.3482749 -3569.3482749 Force two-norm initial, final = 9.56448 9.3605e-10 Force max component initial, final = 8.38027 7.27599e-10 Final line search alpha, max atom move = 1 7.27599e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9121 | 1.9121 | 1.9121 | 0.0 | 79.67 Neigh | 0.14488 | 0.14488 | 0.14488 | 0.0 | 6.04 Comm | 0.10461 | 0.10461 | 0.10461 | 0.0 | 4.36 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.05 Other | | 0.237 | | | 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: 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 = 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 : 1118903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118903 -3569.0726 -3569.0726 1311.4407 -1019.5749 1345.5345 3608.3626 -3569.0726 0 1119000 -3569.0757 -3569.0757 68.429405 -16.989863 46.732909 175.54517 -3569.0757 0 1119100 -3569.0757 -3569.0757 -0.39468092 -4.1282084 5.8671574 -2.9229917 -3569.0757 0 1119200 -3569.0757 -3569.0757 -0.5844602 5.2728667 -20.478849 13.452601 -3569.0757 0 1119300 -3569.0757 -3569.0757 -0.17755526 -0.18425114 -0.16204797 -0.18636667 -3569.0757 0 1119400 -3569.0757 -3569.0757 -0.34240971 -0.064069814 -0.68905932 -0.27409999 -3569.0757 0 1119500 -3569.0757 -3569.0757 -0.0027806164 -0.0087235536 -0.0015900431 0.0019717475 -3569.0757 0 1119600 -3569.0757 -3569.0757 -0.00020994213 -0.00027602101 -2.7618992e-06 -0.00035104347 -3569.0757 0 1119700 -3569.0757 -3569.0757 -1.0647117e-07 -3.2195057e-08 -1.7546189e-07 -1.1175655e-07 -3569.0757 0 1119733 -3569.0757 -3569.0757 -1.2775263e-07 -1.4250539e-07 -6.2682821e-08 -1.7806967e-07 -3569.0757 0 Loop time of 1.78723 on 1 procs for 830 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 = -3569.07258996 -3569.07572696 -3569.07572696 Force two-norm initial, final = 4.37266 3.26912e-10 Force max component initial, final = 3.81452 1.88241e-10 Final line search alpha, max atom move = 1 1.88241e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 73.38 Neigh | 0.24067 | 0.24067 | 0.24067 | 0.0 | 13.47 Comm | 0.054084 | 0.054084 | 0.054084 | 0.0 | 3.03 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1799 | | | 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: 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 = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119733 -3569.1211 -3569.1211 -254.52035 29.146892 -221.53946 -571.16849 -3569.1211 0 1119800 -3569.1212 -3569.1212 -4.795862 -2.0799366 -10.50652 -1.8011298 -3569.1212 0 1119900 -3569.1212 -3569.1212 1.5960321 2.5636415 -1.1540296 3.3784843 -3569.1212 0 1120000 -3569.1212 -3569.1212 -1.1519559 0.45219442 -2.0263934 -1.8816687 -3569.1212 0 1120100 -3569.1212 -3569.1212 0.55508392 0.77940737 0.097244812 0.78859958 -3569.1212 0 1120200 -3569.1212 -3569.1212 0.026680594 0.055995486 0.0069531675 0.017093127 -3569.1212 0 1120300 -3569.1212 -3569.1212 0.0070789603 0.018480464 -0.002207853 0.0049642693 -3569.1212 0 1120400 -3569.1212 -3569.1212 0.0011922061 0.0018991668 0.00056049467 0.001116957 -3569.1212 0 1120500 -3569.1212 -3569.1212 9.1019273e-05 0.00012849365 4.1885122e-05 0.00010267905 -3569.1212 0 1120563 -3569.1212 -3569.1212 1.6562436e-06 2.2556765e-06 1.7019083e-07 2.5428635e-06 -3569.1212 0 Loop time of 1.80026 on 1 procs for 830 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 = -3569.12109433 -3569.12116331 -3569.12116331 Force two-norm initial, final = 0.669399 3.61265e-09 Force max component initial, final = 0.603833 2.68829e-09 Final line search alpha, max atom move = 1 2.68829e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 76.53 Neigh | 0.17467 | 0.17467 | 0.17467 | 0.0 | 9.70 Comm | 0.059367 | 0.059367 | 0.059367 | 0.0 | 3.30 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.05 Other | | 0.1874 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1120563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120563 -3569.4778 -3569.4778 -1803.5842 1060.5137 -1756.7623 -4714.504 -3569.4778 0 1120600 -3569.4827 -3569.4827 37.684849 55.861085 68.875941 -11.682479 -3569.4827 0 1120700 -3569.483 -3569.483 -86.389593 -14.524282 -79.244966 -165.39953 -3569.483 0 1120800 -3569.483 -3569.483 -1.2619986 -1.383867 -1.8407301 -0.56139866 -3569.483 0 1120900 -3569.483 -3569.483 3.2544044 0.66384011 4.103331 4.996042 -3569.483 0 1121000 -3569.483 -3569.483 0.051025751 -0.035886582 0.16485604 0.024107799 -3569.483 0 1121100 -3569.483 -3569.483 -0.038175598 -0.11205237 0.07423552 -0.076709946 -3569.483 0 1121200 -3569.483 -3569.483 0.026513837 0.076805061 -0.0084033261 0.011139775 -3569.483 0 1121300 -3569.483 -3569.483 0.041374935 0.030482426 0.069393188 0.024249191 -3569.483 0 1121400 -3569.483 -3569.483 5.2801737e-06 1.344714e-05 1.3847986e-05 -1.1454605e-05 -3569.483 0 1121500 -3569.483 -3569.483 2.4108675e-07 1.4577314e-07 -1.04761e-06 1.6250971e-06 -3569.483 0 1121600 -3569.483 -3569.483 7.2055483e-09 2.3984055e-08 4.2269472e-08 -4.4636883e-08 -3569.483 0 1121618 -3569.483 -3569.483 1.4432751e-07 7.1710482e-08 1.0190933e-07 2.5936274e-07 -3569.483 0 Loop time of 2.10354 on 1 procs for 1055 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 = -3569.47780459 -3569.48300751 -3569.48300751 Force two-norm initial, final = 5.63158 3.07201e-10 Force max component initial, final = 4.98407 2.74195e-10 Final line search alpha, max atom move = 1 2.74195e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6467 | 1.6467 | 1.6467 | 0.0 | 78.28 Neigh | 0.20007 | 0.20007 | 0.20007 | 0.0 | 9.51 Comm | 0.063658 | 0.063658 | 0.063658 | 0.0 | 3.03 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.1918 | | | 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: 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 = 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 : 1121618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121618 -3570.1323 -3570.1323 -3111.6949 2365.8357 -3253.0432 -8447.8772 -3570.1323 0 1121700 -3570.1495 -3570.1495 76.417611 -52.048899 144.40936 136.89238 -3570.1495 0 1121800 -3570.1497 -3570.1497 4.3612458 11.375474 0.31842312 1.3898407 -3570.1497 0 1121900 -3570.1497 -3570.1497 -13.328257 16.078177 -25.792805 -30.270142 -3570.1497 0 1122000 -3570.1497 -3570.1497 -0.42297618 1.9418367 -1.3722094 -1.8385559 -3570.1497 0 1122100 -3570.1497 -3570.1497 -0.13152035 0.15266067 -0.021625747 -0.52559598 -3570.1497 0 1122200 -3570.1497 -3570.1497 -0.096468867 -0.17085439 -0.01178706 -0.10676515 -3570.1497 0 1122300 -3570.1497 -3570.1497 0.026311733 -0.12573602 0.12088764 0.08378358 -3570.1497 0 1122400 -3570.1497 -3570.1497 -0.0097032654 -0.0083317026 -0.01697312 -0.0038049737 -3570.1497 0 1122500 -3570.1497 -3570.1497 -0.01234559 0.0027059106 -0.012629398 -0.027113281 -3570.1497 0 1122600 -3570.1497 -3570.1497 -4.5712646e-05 9.5465311e-05 -0.00021478696 -1.7816285e-05 -3570.1497 0 1122700 -3570.1497 -3570.1497 -3.9374254e-05 -0.00015128297 -0.00022145741 0.00025461762 -3570.1497 0 1122795 -3570.1497 -3570.1497 6.1039262e-09 1.8578483e-08 -1.1405658e-08 1.1138954e-08 -3570.1497 0 Loop time of 2.32176 on 1 procs for 1177 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 = -3570.13227044 -3570.14969512 -3570.14969512 Force two-norm initial, final = 10.2485 1.29579e-10 Force max component initial, final = 8.93025 3.39312e-11 Final line search alpha, max atom move = 1 3.39312e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7407 | 1.7407 | 1.7407 | 0.0 | 74.97 Neigh | 0.25538 | 0.25538 | 0.25538 | 0.0 | 11.00 Comm | 0.083507 | 0.083507 | 0.083507 | 0.0 | 3.60 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.05 Other | | 0.2407 | | | 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: 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 = 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 : 1122795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122795 -3571.0566 -3571.0566 -4312.1326 3350.1658 -4682.7465 -11603.817 -3571.0566 0 1122800 -3571.0787 -3571.0787 2600.124 8944.5978 973.5682 -2117.7941 -3571.0787 0 1122900 -3571.0905 -3571.0905 241.94285 -81.316258 366.53586 440.60896 -3571.0905 0 1123000 -3571.0906 -3571.0906 -13.726666 -40.919868 -0.75229589 0.49216598 -3571.0906 0 1123100 -3571.0906 -3571.0906 -2.6327166 -2.1689471 -3.30268 -2.4265227 -3571.0906 0 1123200 -3571.0906 -3571.0906 -10.585199 -18.629641 -1.5735592 -11.552396 -3571.0906 0 1123300 -3571.0906 -3571.0906 0.22478449 0.12923105 0.26857836 0.27654404 -3571.0906 0 1123400 -3571.0906 -3571.0906 0.15242149 0.016105465 0.028452859 0.41270616 -3571.0906 0 1123500 -3571.0906 -3571.0906 -0.050397408 -0.051530832 -0.051742666 -0.047918726 -3571.0906 0 1123600 -3571.0906 -3571.0906 -0.0031274859 -0.002500014 -0.0059346411 -0.00094780273 -3571.0906 0 1123610 -3571.0906 -3571.0906 -0.00020680559 -0.004132757 0.0014578651 0.0020544751 -3571.0906 0 Loop time of 1.52508 on 1 procs for 815 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 = -3571.05656381 -3571.09060812 -3571.09060812 Force two-norm initial, final = 14.1944 5.1744e-06 Force max component initial, final = 12.2648 4.36707e-06 Final line search alpha, max atom move = 1 4.36707e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0811 | 1.0811 | 1.0811 | 0.0 | 70.89 Neigh | 0.23576 | 0.23576 | 0.23576 | 0.0 | 15.46 Comm | 0.070355 | 0.070355 | 0.070355 | 0.0 | 4.61 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.05 Other | | 0.1368 | | | 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 = 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 : 1123610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123610 -3572.1898 -3572.1898 -5267.232 4332.4628 -6105.6528 -14028.506 -3572.1898 0 1123700 -3572.2402 -3572.2402 -553.35724 -294.43145 -801.64335 -563.99693 -3572.2402 0 1123800 -3572.2405 -3572.2405 -0.92825787 -10.350252 15.887554 -8.3220751 -3572.2405 0 1123900 -3572.2405 -3572.2405 21.972321 2.8983319 12.913483 50.105147 -3572.2405 0 1124000 -3572.2405 -3572.2405 -1.0988965 -9.0250579 6.983691 -1.2553225 -3572.2405 0 1124100 -3572.2405 -3572.2405 -1.3153248 -2.556246 -7.618387 6.2286586 -3572.2405 0 1124200 -3572.2405 -3572.2405 0.059793285 0.10519571 0.14619032 -0.072006174 -3572.2405 0 1124201 -3572.2405 -3572.2405 -0.11850528 -0.097225144 -0.15844408 -0.099846629 -3572.2405 0 Loop time of 1.21764 on 1 procs for 591 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 = -3572.18978742 -3572.24048982 -3572.24048982 Force two-norm initial, final = 17.4076 0.000281185 Force max component initial, final = 14.825 0.000167415 Final line search alpha, max atom move = 1 0.000167415 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78536 | 0.78536 | 0.78536 | 0.0 | 64.50 Neigh | 0.26973 | 0.26973 | 0.26973 | 0.0 | 22.15 Comm | 0.056825 | 0.056825 | 0.056825 | 0.0 | 4.67 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.05 Other | | 0.105 | | | 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: 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 = 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 : 1124201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124201 -3573.4283 -3573.4283 -5867.3777 5410.8827 -7444.3322 -15568.684 -3573.4283 0 1124300 -3573.4887 -3573.4887 -138.65727 333.89032 -685.43269 -64.429426 -3573.4887 0 1124400 -3573.4889 -3573.4889 17.859844 15.151135 32.227393 6.2010036 -3573.4889 0 1124500 -3573.4889 -3573.4889 3.6526744 -10.66603 1.5510708 20.072983 -3573.4889 0 1124600 -3573.4889 -3573.4889 -24.160701 -56.601055 -14.472902 -1.408147 -3573.4889 0 1124700 -3573.4889 -3573.4889 -0.86094417 -0.64409925 -1.2512462 -0.68748703 -3573.4889 0 1124800 -3573.4889 -3573.4889 0.19796587 0.25131101 0.10263088 0.23995571 -3573.4889 0 1124900 -3573.4889 -3573.4889 -0.00074313347 -0.0009204415 -0.0037385551 0.0024295962 -3573.4889 0 1125000 -3573.4889 -3573.4889 -0.00035149729 -0.00036605783 -0.00044662621 -0.00024180782 -3573.4889 0 1125056 -3573.4889 -3573.4889 9.2355101e-08 1.2947242e-06 -1.2065075e-06 1.888486e-07 -3573.4889 0 Loop time of 1.80654 on 1 procs for 855 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 = -3573.42832118 -3573.48892137 -3573.48892137 Force two-norm initial, final = 19.7302 1.94938e-09 Force max component initial, final = 16.4491 1.3674e-09 Final line search alpha, max atom move = 1 1.3674e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 68.57 Neigh | 0.36243 | 0.36243 | 0.36243 | 0.0 | 20.06 Comm | 0.059205 | 0.059205 | 0.059205 | 0.0 | 3.28 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.05 Other | | 0.145 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125056 -3574.5973 -3574.5973 -5246.5858 6745.1518 -8568.5977 -13916.311 -3574.5973 0 1125100 -3574.6453 -3574.6453 -747.177 -1676.4381 -1168.8535 603.76058 -3574.6453 0 1125200 -3574.6492 -3574.6492 -112.87884 -64.669044 53.346358 -327.31382 -3574.6492 0 1125300 -3574.6494 -3574.6494 -8.6867512 -20.864375 -9.2283724 4.0324942 -3574.6494 0 1125400 -3574.6494 -3574.6494 1.7146426 2.3993731 1.0126849 1.7318698 -3574.6494 0 1125500 -3574.6494 -3574.6494 0.13354171 -0.6707323 -0.72355939 1.7949168 -3574.6494 0 1125600 -3574.6494 -3574.6494 1.2987015 0.57599105 1.4537168 1.8663966 -3574.6494 0 1125700 -3574.6494 -3574.6494 -0.44018006 -0.33465176 -1.1975346 0.21164621 -3574.6494 0 1125800 -3574.6494 -3574.6494 -0.17609154 -0.037856734 -0.31694344 -0.17347445 -3574.6494 0 1125900 -3574.6494 -3574.6494 0.0041900511 0.019646117 0.038417388 -0.045493351 -3574.6494 0 1126000 -3574.6494 -3574.6494 0.00031868859 0.001017444 0.0016256012 -0.0016869795 -3574.6494 0 1126100 -3574.6494 -3574.6494 -2.9624965e-08 -3.6649838e-07 -4.2413654e-07 7.0176003e-07 -3574.6494 0 1126113 -3574.6494 -3574.6494 2.0319734e-06 1.2463031e-06 3.8237743e-06 1.0258427e-06 -3574.6494 0 Loop time of 2.128 on 1 procs for 1057 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 = -3574.59733992 -3574.64941381 -3574.64941381 Force two-norm initial, final = 19.2263 4.53287e-09 Force max component initial, final = 14.6998 4.03887e-09 Final line search alpha, max atom move = 1 4.03887e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 72.08 Neigh | 0.33121 | 0.33121 | 0.33121 | 0.0 | 15.56 Comm | 0.070798 | 0.070798 | 0.070798 | 0.0 | 3.33 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.05 Other | | 0.1907 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126113 -3575.4217 -3575.4217 -3627.5557 8039.5383 -9282.0177 -9640.1878 -3575.4217 0 1126200 -3575.4475 -3575.4475 -8.0785158 -215.37195 102.41139 88.725007 -3575.4475 0 1126300 -3575.4481 -3575.4481 3.2050124 13.861675 -2.8119773 -1.4346603 -3575.4481 0 1126400 -3575.4481 -3575.4481 -30.961201 -64.536391 -30.164689 1.8174756 -3575.4481 0 1126500 -3575.4481 -3575.4481 -0.96292796 -0.37225547 -0.8339578 -1.6825706 -3575.4481 0 1126600 -3575.4481 -3575.4481 0.561585 -0.18446854 2.8086452 -0.93942165 -3575.4481 0 1126700 -3575.4481 -3575.4481 -0.62051051 -0.47457621 -2.0443562 0.65740085 -3575.4481 0 1126800 -3575.4481 -3575.4481 -1.1596759 -0.21631278 -2.3365372 -0.92617772 -3575.4481 0 1126900 -3575.4481 -3575.4481 0.010848432 0.012718999 0.02150312 -0.0016768231 -3575.4481 0 1127000 -3575.4481 -3575.4481 0.0011856566 0.001536876 0.0014787878 0.00054130599 -3575.4481 0 1127100 -3575.4481 -3575.4481 -8.2931971e-06 -9.3093396e-05 1.8074587e-05 5.0139217e-05 -3575.4481 0 1127200 -3575.4481 -3575.4481 -8.2771477e-07 -8.6114318e-08 1.2539488e-07 -2.5224249e-06 -3575.4481 0 1127201 -3575.4481 -3575.4481 8.7677701e-06 -1.4570777e-05 3.7093566e-05 3.780521e-06 -3575.4481 0 Loop time of 1.86209 on 1 procs for 1088 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 = -3575.42172065 -3575.44812287 -3575.44812287 Force two-norm initial, final = 16.7925 4.23618e-08 Force max component initial, final = 10.1809 3.91771e-08 Final line search alpha, max atom move = 1 3.91771e-08 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 74.58 Neigh | 0.23712 | 0.23712 | 0.23712 | 0.0 | 12.73 Comm | 0.068725 | 0.068725 | 0.068725 | 0.0 | 3.69 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.06 Other | | 0.166 | | | 8.92 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 212 Dangerous builds = 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 : 1127201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127201 -3575.5606 -3575.5606 -510.91572 9220.0243 -9323.2128 -1429.5586 -3575.5606 0 1127300 -3575.5638 -3575.5638 1.6966628 11.716231 -3.4689346 -3.1573084 -3575.5638 0 1127400 -3575.5638 -3575.5638 1.7981744 -0.67025353 2.3399906 3.724786 -3575.5638 0 1127500 -3575.5638 -3575.5638 -1.103445 0.21386732 -1.820331 -1.7038713 -3575.5638 0 1127600 -3575.5638 -3575.5638 -0.081406716 0.12675636 -1.3938849 1.0229084 -3575.5638 0 1127631 -3575.5638 -3575.5638 -0.3056064 0.13244667 -1.8880102 0.83874429 -3575.5638 0 Loop time of 1.39388 on 1 procs for 430 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 = -3575.56062363 -3575.56376727 -3575.56376727 Force two-norm initial, final = 13.9359 0.00219829 Force max component initial, final = 9.84475 0.00199411 Final line search alpha, max atom move = 1 0.00199411 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 74.26 Neigh | 0.21241 | 0.21241 | 0.21241 | 0.0 | 15.24 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 3.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.04 Other | | 0.1015 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 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 : 1127631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127631 -3574.7172 -3574.7172 3948.3731 9836.523 -8515.4539 10524.05 -3574.7172 0 1127700 -3574.7457 -3574.7457 -515.41906 -200.17012 -792.57599 -553.51107 -3574.7457 0 1127800 -3574.7462 -3574.7462 95.733052 31.065531 124.48864 131.64499 -3574.7462 0 1127900 -3574.7462 -3574.7462 -7.4642373 -36.493085 27.53762 -13.437246 -3574.7462 0 1128000 -3574.7462 -3574.7462 0.043827343 -0.11881443 0.15275924 0.097537216 -3574.7462 0 1128100 -3574.7462 -3574.7462 0.10584642 1.321917 1.3708528 -2.3752305 -3574.7462 0 1128155 -3574.7462 -3574.7462 -0.20723676 -0.16885203 -0.01225011 -0.44060813 -3574.7462 0 Loop time of 1.13838 on 1 procs for 524 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 = -3574.71720116 -3574.74624743 -3574.74624743 Force two-norm initial, final = 18.0126 0.000714783 Force max component initial, final = 11.1125 0.000465225 Final line search alpha, max atom move = 1 0.000465225 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76962 | 0.76962 | 0.76962 | 0.0 | 67.61 Neigh | 0.22811 | 0.22811 | 0.22811 | 0.0 | 20.04 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 3.89 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05 Other | | 0.09565 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1128155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128155 -3572.8282 -3572.8282 8862.3846 9379.362 -7002.1158 24209.907 -3572.8282 0 1128200 -3572.9572 -3572.9572 837.96969 213.92366 1416.8309 883.15455 -3572.9572 0 1128300 -3572.9629 -3572.9629 7.5685178 -6.0670135 41.184414 -12.411847 -3572.9629 0 1128400 -3572.963 -3572.963 -11.311641 -13.940731 -7.5274366 -12.466757 -3572.963 0 1128500 -3572.963 -3572.963 -1.2118347 -1.2932158 -1.8030326 -0.53925579 -3572.963 0 1128600 -3572.963 -3572.963 6.2001176 4.2453349 7.4028507 6.9521672 -3572.963 0 1128700 -3572.963 -3572.963 0.41337691 0.44405779 0.53755527 0.25851767 -3572.963 0 1128800 -3572.963 -3572.963 0.28567301 0.29813201 0.30726961 0.25161741 -3572.963 0 1128900 -3572.963 -3572.963 0.0031819233 -0.072302791 0.045062779 0.036785782 -3572.963 0 1129000 -3572.963 -3572.963 -1.7327565e-05 -0.00011610702 -8.5220875e-05 0.0001493452 -3572.963 0 1129100 -3572.963 -3572.963 -8.0348008e-07 7.1282644e-06 -8.7282463e-06 -8.1045834e-07 -3572.963 0 1129152 -3572.963 -3572.963 7.6984326e-07 -2.9348973e-06 -2.8645262e-07 5.5308797e-06 -3572.963 0 Loop time of 2.48111 on 1 procs for 997 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 = -3572.82820871 -3572.96299606 -3572.96299606 Force two-norm initial, final = 29.507 6.65564e-09 Force max component initial, final = 25.5673 5.8404e-09 Final line search alpha, max atom move = 1 5.8404e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8189 | 1.8189 | 1.8189 | 0.0 | 73.31 Neigh | 0.3176 | 0.3176 | 0.3176 | 0.0 | 12.80 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 4.33 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.05 Other | | 0.2359 | | | 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: 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 = 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 : 1129152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129152 -3570.1477 -3570.1477 13183.864 8000.5607 -5073.0617 36624.092 -3570.1477 0 1129200 -3570.4204 -3570.4204 261.78658 696.15266 -275.65603 364.86309 -3570.4204 0 1129300 -3570.4315 -3570.4315 -142.54728 -149.01104 -55.633663 -222.99713 -3570.4315 0 1129400 -3570.4316 -3570.4316 -1.560194 -6.67761 -1.2663003 3.2633282 -3570.4316 0 1129500 -3570.4316 -3570.4316 36.633774 124.13863 -146.10183 131.86452 -3570.4316 0 1129600 -3570.4316 -3570.4316 1.2015405 4.793312 -2.7161432 1.5274526 -3570.4316 0 1129700 -3570.4316 -3570.4316 -0.1006086 -0.11253625 -0.18305296 -0.0062365861 -3570.4316 0 1129800 -3570.4316 -3570.4316 -0.07222653 -0.34801613 0.0041406176 0.12719592 -3570.4316 0 1129900 -3570.4316 -3570.4316 0.00021562965 0.00034842008 8.6598669e-05 0.00021187021 -3570.4316 0 1130000 -3570.4316 -3570.4316 6.2556354e-06 2.8546732e-06 1.1327869e-05 4.5843634e-06 -3570.4316 0 1130094 -3570.4316 -3570.4316 -4.9973485e-08 -3.9080851e-08 7.7660224e-09 -1.1860563e-07 -3570.4316 0 Loop time of 2.488 on 1 procs for 942 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 = -3570.1477177 -3570.43163115 -3570.43163115 Force two-norm initial, final = 41.7012 3.5106e-10 Force max component initial, final = 38.6896 1.25279e-10 Final line search alpha, max atom move = 1 1.25279e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7276 | 1.7276 | 1.7276 | 0.0 | 69.44 Neigh | 0.37526 | 0.37526 | 0.37526 | 0.0 | 15.08 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 4.91 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.04 Other | | 0.2617 | | | 10.52 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 214 Dangerous builds = 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 : 1130094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130094 -3567.095 -3567.095 15685.845 5786.1635 -3354.8669 44626.237 -3567.095 0 1130100 -3567.3672 -3567.3672 -1255.4665 2445.4674 -1592.4498 -4619.417 -3567.3672 0 1130200 -3567.4854 -3567.4854 -1313.1924 -1543.2519 -1107.3206 -1289.0048 -3567.4854 0 1130300 -3567.4951 -3567.4951 3.4655062 -19.111159 6.3417572 23.165921 -3567.4951 0 1130400 -3567.4953 -3567.4953 9.3247908 41.181282 18.993641 -32.200551 -3567.4953 0 1130500 -3567.4953 -3567.4953 31.084073 23.867056 -25.417428 94.802592 -3567.4953 0 1130600 -3567.4953 -3567.4953 2.1424149 3.2531426 0.83630049 2.3378016 -3567.4953 0 1130700 -3567.4953 -3567.4953 2.2677814 0.52789631 0.25707905 6.0183688 -3567.4953 0 1130800 -3567.4953 -3567.4953 0.29382926 -0.18667891 0.54895434 0.51921234 -3567.4953 0 1130900 -3567.4953 -3567.4953 -0.10485144 -0.4441144 0.65564316 -0.52608309 -3567.4953 0 1131000 -3567.4953 -3567.4953 0.28199379 -0.21292144 0.14020917 0.91869364 -3567.4953 0 1131100 -3567.4953 -3567.4953 -0.0038176912 -0.28086699 0.34126735 -0.071853424 -3567.4953 0 1131200 -3567.4953 -3567.4953 0.05801442 0.074798989 0.038624113 0.060620157 -3567.4953 0 1131300 -3567.4953 -3567.4953 -0.0039513617 -0.0011874774 -0.0053939735 -0.0052726342 -3567.4953 0 1131400 -3567.4953 -3567.4953 2.8492394e-05 0.00018252017 -3.1057397e-05 -6.5985591e-05 -3567.4953 0 1131500 -3567.4953 -3567.4953 -3.5806629e-07 -2.4534488e-06 2.0454881e-06 -6.6623825e-07 -3567.4953 0 1131580 -3567.4953 -3567.4953 -2.4075383e-06 -2.3362727e-06 -6.9473531e-07 -4.1916068e-06 -3567.4953 0 Loop time of 2.48904 on 1 procs for 1486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.09495101 -3567.49527542 -3567.49527542 Force two-norm initial, final = 49.7972 5.16498e-09 Force max component initial, final = 47.1651 4.42955e-09 Final line search alpha, max atom move = 1 4.42955e-09 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8718 | 1.8718 | 1.8718 | 0.0 | 75.20 Neigh | 0.2915 | 0.2915 | 0.2915 | 0.0 | 11.71 Comm | 0.094422 | 0.094422 | 0.094422 | 0.0 | 3.79 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.02 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.06 Other | | 0.2293 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 276 Dangerous builds = 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 : 1131580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131580 -3564.0249 -3564.0249 16451.209 3592.5029 -2016.2879 47777.412 -3564.0249 0 1131600 -3564.4152 -3564.4152 -7413.0851 -3956.9067 -505.62906 -17776.72 -3564.4152 0 1131700 -3564.4683 -3564.4683 -395.60794 122.63369 -245.01702 -1064.4405 -3564.4683 0 1131800 -3564.4688 -3564.4688 -17.014128 10.379394 -11.113257 -50.308521 -3564.4688 0 1131900 -3564.4688 -3564.4688 1.3280384 34.89505 -10.151557 -20.759378 -3564.4688 0 1132000 -3564.4688 -3564.4688 5.2119416 4.2182737 3.3361344 8.0814166 -3564.4688 0 1132100 -3564.4688 -3564.4688 1.7974786 -2.7419956 3.969569 4.1648626 -3564.4688 0 1132200 -3564.4688 -3564.4688 -1.2138139 -1.2999965 -3.372191 1.0307458 -3564.4688 0 1132300 -3564.4688 -3564.4688 -0.29107854 -0.24620502 -0.36148082 -0.26554977 -3564.4688 0 1132398 -3564.4688 -3564.4688 -0.0036282099 -0.0054525247 -0.0014862716 -0.0039458335 -3564.4688 0 Loop time of 1.55562 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.02487041 -3564.46883025 -3564.46883025 Force two-norm initial, final = 52.9216 8.32054e-06 Force max component initial, final = 50.5248 5.77038e-06 Final line search alpha, max atom move = 1 5.77038e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 66.22 Neigh | 0.33328 | 0.33328 | 0.33328 | 0.0 | 21.42 Comm | 0.063013 | 0.063013 | 0.063013 | 0.0 | 4.05 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.1282 | | | 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: 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 = 316 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132398 -3561.1485 -3561.1485 15726.527 1277.7245 -1125.3042 47027.16 -3561.1485 0 1132400 -3561.1788 -3561.1788 1396.8387 5705.8897 6484.0954 -7999.469 -3561.1788 0 1132500 -3561.5692 -3561.5692 -3.9763704 -381.01065 -962.56806 1331.6496 -3561.5692 0 1132600 -3561.5708 -3561.5708 -44.12354 -89.344406 -40.473124 -2.5530907 -3561.5708 0 1132700 -3561.5709 -3561.5709 34.853253 120.54572 -72.08613 56.100171 -3561.5709 0 1132800 -3561.5709 -3561.5709 -3.2758032 -5.6635803 -4.4125144 0.24868507 -3561.5709 0 1132900 -3561.5709 -3561.5709 -0.12719265 -0.044853481 -0.23153533 -0.10518915 -3561.5709 0 1133000 -3561.5709 -3561.5709 0.091236124 0.023015681 0.16792555 0.08276714 -3561.5709 0 1133100 -3561.5709 -3561.5709 0.0034055609 0.0062355369 0.0055441155 -0.0015629696 -3561.5709 0 1133200 -3561.5709 -3561.5709 2.4742664e-05 1.0391177e-05 2.6262411e-05 3.7574405e-05 -3561.5709 0 1133202 -3561.5709 -3561.5709 1.2542818e-07 8.1381443e-07 -7.4548511e-07 3.0795522e-07 -3561.5709 0 Loop time of 1.71502 on 1 procs for 804 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 = -3561.14853481 -3561.57089167 -3561.57089167 Force two-norm initial, final = 51.9219 3.18499e-09 Force max component initial, final = 49.7629 8.61804e-10 Final line search alpha, max atom move = 1 8.61804e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 71.43 Neigh | 0.27076 | 0.27076 | 0.27076 | 0.0 | 15.79 Comm | 0.073071 | 0.073071 | 0.073071 | 0.0 | 4.26 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.05 Other | | 0.145 | | | 8.45 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: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 252 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133202 -3558.5549 -3558.5549 14578.555 63.784106 -525.8049 44197.685 -3558.5549 0 1133300 -3558.9171 -3558.9171 -155.90051 997.00553 -1044.8996 -419.80743 -3558.9171 0 1133400 -3558.9229 -3558.9229 -20.809536 7.8095692 4.7570055 -74.995184 -3558.9229 0 1133500 -3558.9229 -3558.9229 -17.963784 -64.263893 -3.6295906 14.002132 -3558.9229 0 1133600 -3558.9229 -3558.9229 -0.11953246 0.83332795 -0.13836087 -1.0535645 -3558.9229 0 1133700 -3558.9229 -3558.9229 -0.027243308 0.11250427 0.12896858 -0.32320278 -3558.9229 0 1133800 -3558.9229 -3558.9229 -0.10649372 -0.070771183 -0.079823843 -0.16888612 -3558.9229 0 1133900 -3558.9229 -3558.9229 0.043496381 0.036179583 0.037060094 0.057249467 -3558.9229 0 1134000 -3558.9229 -3558.9229 -0.0009863374 0.00028811426 -0.0022391773 -0.0010079491 -3558.9229 0 1134100 -3558.9229 -3558.9229 -3.0370754e-05 -3.8593544e-05 -2.2050748e-05 -3.0467969e-05 -3558.9229 0 1134127 -3558.9229 -3558.9229 2.5329e-06 2.3347402e-06 4.6309071e-06 6.3305269e-07 -3558.9229 0 Loop time of 1.72152 on 1 procs for 925 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 = -3558.55494698 -3558.92294209 -3558.92294209 Force two-norm initial, final = 48.731 7.59509e-09 Force max component initial, final = 46.7984 4.90607e-09 Final line search alpha, max atom move = 1 4.90607e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.25 | 1.25 | 1.25 | 0.0 | 72.61 Neigh | 0.24983 | 0.24983 | 0.24983 | 0.0 | 14.51 Comm | 0.062077 | 0.062077 | 0.062077 | 0.0 | 3.61 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1584 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 243 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134127 -3556.2813 -3556.2813 13026.949 -759.51784 -193.02528 40033.389 -3556.2813 0 1134200 -3556.5727 -3556.5727 -2066.4325 -2934.0635 -1319.1151 -1946.1191 -3556.5727 0 1134300 -3556.5818 -3556.5818 -89.752269 22.531357 -391.89872 100.11055 -3556.5818 0 1134400 -3556.582 -3556.582 -9.0638919 -9.3796574 -5.2489836 -12.563035 -3556.582 0 1134500 -3556.582 -3556.582 -8.1540489 -11.405576 -9.4946014 -3.5619695 -3556.582 0 1134600 -3556.582 -3556.582 -14.831151 -2.0662634 -24.350479 -18.07671 -3556.582 0 1134700 -3556.582 -3556.582 -1.0820769 -2.9272552 -1.3490589 1.0300833 -3556.582 0 1134800 -3556.582 -3556.582 -0.15090609 -0.28391339 -0.060967447 -0.10783743 -3556.582 0 1134900 -3556.582 -3556.582 -0.0059274469 -0.0012781555 -0.0086512964 -0.0078528888 -3556.582 0 1135000 -3556.582 -3556.582 1.4533169e-07 -1.0970566e-06 1.1625461e-06 3.7050559e-07 -3556.582 0 1135079 -3556.582 -3556.582 -1.6850284e-07 -1.2483727e-06 -3.2682747e-08 7.7554695e-07 -3556.582 0 Loop time of 1.95194 on 1 procs for 952 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 = -3556.28133499 -3556.58198792 -3556.58198792 Force two-norm initial, final = 44.1083 1.5858e-09 Force max component initial, final = 42.4149 1.3235e-09 Final line search alpha, max atom move = 1 1.3235e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 68.09 Neigh | 0.36414 | 0.36414 | 0.36414 | 0.0 | 18.66 Comm | 0.068055 | 0.068055 | 0.068055 | 0.0 | 3.49 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.05 Other | | 0.1894 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 299 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 : 1135079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135079 -3556.7591 -3556.7591 -883.08115 -207.73662 323.64749 -2765.1543 -3556.7591 0 1135100 -3556.7606 -3556.7606 -190.79541 24.902495 -189.73589 -407.55284 -3556.7606 0 1135200 -3556.7608 -3556.7608 4.8070155 6.4495632 4.228505 3.7429783 -3556.7608 0 1135300 -3556.7608 -3556.7608 -1.0114236 4.5099831 -4.3185036 -3.2257502 -3556.7608 0 1135400 -3556.7608 -3556.7608 -2.0500716 -1.3833462 -3.8095159 -0.95735269 -3556.7608 0 1135500 -3556.7608 -3556.7608 0.68983092 -0.27982457 -0.13288841 2.4822058 -3556.7608 0 1135600 -3556.7608 -3556.7608 0.13376544 0.27543091 0.11236683 0.013498563 -3556.7608 0 1135700 -3556.7608 -3556.7608 0.21315726 0.23993743 0.24338993 0.15614443 -3556.7608 0 1135800 -3556.7608 -3556.7608 -0.22690919 -0.13253707 -0.15622897 -0.39196153 -3556.7608 0 1135900 -3556.7608 -3556.7608 -0.054383828 -0.029036509 -0.048879078 -0.085235898 -3556.7608 0 1136000 -3556.7608 -3556.7608 -0.00024680949 0.00040653538 0.0031958326 -0.0043427965 -3556.7608 0 1136100 -3556.7608 -3556.7608 6.1406543e-07 -2.6722232e-05 -5.784737e-05 8.6411798e-05 -3556.7608 0 1136200 -3556.7608 -3556.7608 -1.9640147e-06 -2.531898e-07 -3.9538282e-06 -1.6850261e-06 -3556.7608 0 1136298 -3556.7608 -3556.7608 -4.4125439e-08 -4.4321759e-08 9.686655e-08 -1.8492111e-07 -3556.7608 0 Loop time of 2.10304 on 1 procs for 1219 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 = -3556.75912234 -3556.76079077 -3556.76079077 Force two-norm initial, final = 3.07216 3.08539e-10 Force max component initial, final = 2.93133 1.96034e-10 Final line search alpha, max atom move = 1 1.96034e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6235 | 1.6235 | 1.6235 | 0.0 | 77.20 Neigh | 0.19158 | 0.19158 | 0.19158 | 0.0 | 9.11 Comm | 0.073174 | 0.073174 | 0.073174 | 0.0 | 3.48 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.06 Other | | 0.2133 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1136298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136298 -3554.5117 -3554.5117 11241.086 -1327.107 -23.71102 35074.077 -3554.5117 0 1136300 -3554.5282 -3554.5282 1019.858 4296.2935 4194.574 -5431.2935 -3554.5282 0 1136400 -3554.7388 -3554.7388 29.591092 1679.3926 -1401.2368 -189.38243 -3554.7388 0 1136500 -3554.7425 -3554.7425 -12.184056 -20.215803 0.05702844 -16.393393 -3554.7425 0 1136600 -3554.7425 -3554.7425 5.5926746 14.535421 25.372308 -23.129705 -3554.7425 0 1136700 -3554.7426 -3554.7426 0.28331932 3.5686046 -3.3583041 0.63965739 -3554.7426 0 1136800 -3554.7426 -3554.7426 0.0021413916 -0.013847638 0.010181331 0.010090482 -3554.7426 0 1136900 -3554.7426 -3554.7426 -0.00094566404 -0.00447973 -0.00070068117 0.0023434191 -3554.7426 0 1137000 -3554.7426 -3554.7426 -3.4452332e-05 -3.5021702e-05 -1.4026784e-05 -5.430851e-05 -3554.7426 0 1137096 -3554.7426 -3554.7426 -1.4378352e-07 -3.6095015e-08 -4.3933493e-07 4.4079387e-08 -3554.7426 0 Loop time of 1.52533 on 1 procs for 798 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 = -3554.5117159 -3554.74255142 -3554.74255142 Force two-norm initial, final = 38.6387 5.1241e-10 Force max component initial, final = 37.1802 4.65928e-10 Final line search alpha, max atom move = 1 4.65928e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 69.78 Neigh | 0.25935 | 0.25935 | 0.25935 | 0.0 | 17.00 Comm | 0.056328 | 0.056328 | 0.056328 | 0.0 | 3.69 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.1443 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59601 Ave neighs/atom = 513.802 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 : 1137096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137096 -3552.87 -3552.87 9407.4358 -1675.5219 60.032683 29837.797 -3552.87 0 1137100 -3552.922 -3552.922 -25295.688 -38143.779 -39810.408 2067.123 -3552.922 0 1137200 -3553.0383 -3553.0383 -77.273762 -96.113181 25.99907 -161.70718 -3553.0383 0 1137300 -3553.039 -3553.039 -27.380725 38.309095 -84.424939 -36.026333 -3553.039 0 1137400 -3553.0391 -3553.0391 7.7866516 21.531933 -0.47326436 2.3012857 -3553.0391 0 1137500 -3553.0391 -3553.0391 2.8453066 1.0100557 3.8454443 3.6804197 -3553.0391 0 1137600 -3553.0391 -3553.0391 0.024659799 0.0051439635 0.14098841 -0.072152977 -3553.0391 0 1137700 -3553.0391 -3553.0391 -0.0031727035 0.0039697841 -0.018361277 0.0048733826 -3553.0391 0 1137800 -3553.0391 -3553.0391 3.1747831e-07 9.8693883e-05 9.3706978e-05 -0.00019144843 -3553.0391 0 1137900 -3553.0391 -3553.0391 2.2708395e-06 1.45733e-07 3.0567408e-06 3.6100448e-06 -3553.0391 0 1137929 -3553.0391 -3553.0391 -9.0003749e-08 -1.9498528e-07 -2.0849823e-07 1.3347227e-07 -3553.0391 0 Loop time of 1.48138 on 1 procs for 833 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 = -3552.87002395 -3553.03906245 -3553.03906245 Force two-norm initial, final = 32.8901 3.97454e-10 Force max component initial, final = 31.6457 2.21219e-10 Final line search alpha, max atom move = 1 2.21219e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 72.58 Neigh | 0.22683 | 0.22683 | 0.22683 | 0.0 | 15.31 Comm | 0.054331 | 0.054331 | 0.054331 | 0.0 | 3.67 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.124 | | | 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: 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 = 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 : 1137929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137929 -3551.5196 -3551.5196 7689.615 -1762.7722 132.61251 24699.005 -3551.5196 0 1138000 -3551.634 -3551.634 -475.03267 -664.30313 -712.55872 -48.23616 -3551.634 0 1138100 -3551.6368 -3551.6368 -87.206918 14.153497 -87.853039 -187.92121 -3551.6368 0 1138200 -3551.6368 -3551.6368 12.733865 31.780966 -44.21446 50.635089 -3551.6368 0 1138300 -3551.6368 -3551.6368 -4.9303203 -2.2808074 -2.9756775 -9.5344759 -3551.6368 0 1138400 -3551.6368 -3551.6368 0.26091811 -11.952004 8.0930682 4.6416897 -3551.6368 0 1138500 -3551.6368 -3551.6368 -0.26182206 -0.054290601 -0.58633823 -0.14483735 -3551.6368 0 1138600 -3551.6368 -3551.6368 -0.05436357 -0.0028164874 -0.089668188 -0.070606035 -3551.6368 0 1138700 -3551.6368 -3551.6368 0.010510746 0.06117555 -0.018543918 -0.011099394 -3551.6368 0 1138800 -3551.6368 -3551.6368 0.0082879891 -0.0035689262 0.016115208 0.012317685 -3551.6368 0 1138900 -3551.6368 -3551.6368 0.00065970675 0.0021163769 -0.0012163726 0.0010791159 -3551.6368 0 1138929 -3551.6368 -3551.6368 -0.0011725573 -0.0011663912 -0.0020491342 -0.00030214655 -3551.6368 0 Loop time of 1.97205 on 1 procs for 1000 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 = -3551.51962966 -3551.63684871 -3551.63684871 Force two-norm initial, final = 27.2434 2.5436e-06 Force max component initial, final = 26.2072 2.17499e-06 Final line search alpha, max atom move = 1 2.17499e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 70.45 Neigh | 0.33575 | 0.33575 | 0.33575 | 0.0 | 17.03 Comm | 0.066341 | 0.066341 | 0.066341 | 0.0 | 3.36 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.05 Other | | 0.1794 | | | 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: 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 = 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 : 1138929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138929 -3550.4452 -3550.4452 6109.0245 -1563.5529 168.61172 19722.015 -3550.4452 0 1139000 -3550.5188 -3550.5188 -206.89964 -494.59732 68.911739 -195.01335 -3550.5188 0 1139100 -3550.5209 -3550.5209 -47.790096 49.240193 -64.657241 -127.95324 -3550.5209 0 1139200 -3550.5209 -3550.5209 -6.2237058 -42.09786 33.280049 -9.8533065 -3550.5209 0 1139300 -3550.5209 -3550.5209 -2.958025 -4.0681829 -0.87965219 -3.9262401 -3550.5209 0 1139400 -3550.5209 -3550.5209 -0.18122677 -0.33002829 -0.12002041 -0.093631606 -3550.5209 0 1139500 -3550.5209 -3550.5209 0.010200526 -0.014416236 0.0061884701 0.038829343 -3550.5209 0 1139600 -3550.5209 -3550.5209 -0.0038068546 0.029832187 -0.0084510125 -0.032801738 -3550.5209 0 1139700 -3550.5209 -3550.5209 -0.0006653472 -0.0017091942 -0.00075922428 0.00047237686 -3550.5209 0 1139800 -3550.5209 -3550.5209 -1.6485527e-06 -1.2295659e-06 -1.800619e-06 -1.9154734e-06 -3550.5209 0 1139900 -3550.5209 -3550.5209 4.3222963e-07 2.971081e-07 5.0499782e-07 4.9458298e-07 -3550.5209 0 1139914 -3550.5209 -3550.5209 -3.2276119e-07 -2.8065641e-07 -4.0259745e-07 -2.8502972e-07 -3550.5209 0 Loop time of 2.20515 on 1 procs for 985 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 = -3550.44519915 -3550.52091706 -3550.52091706 Force two-norm initial, final = 21.7608 6.33514e-10 Force max component initial, final = 20.9342 4.27459e-10 Final line search alpha, max atom move = 1 4.27459e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6314 | 1.6314 | 1.6314 | 0.0 | 73.98 Neigh | 0.31406 | 0.31406 | 0.31406 | 0.0 | 14.24 Comm | 0.078707 | 0.078707 | 0.078707 | 0.0 | 3.57 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.05 Other | | 0.1797 | | | 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: 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 = 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 : 1139914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139914 -3549.6322 -3549.6322 4506.8377 -1312.0536 5.51547 14827.051 -3549.6322 0 1140000 -3549.6753 -3549.6753 17.376891 0.15987999 35.715979 16.254815 -3549.6753 0 1140100 -3549.6761 -3549.6761 42.735008 120.05363 83.485326 -75.333938 -3549.6761 0 1140200 -3549.6761 -3549.6761 -2.4017134 -13.740838 -8.1877907 14.723488 -3549.6761 0 1140300 -3549.6761 -3549.6761 0.61562414 0.76618483 -3.1601039 4.2407915 -3549.6761 0 1140400 -3549.6761 -3549.6761 -0.57988222 -1.6416436 -0.55450066 0.4564976 -3549.6761 0 1140500 -3549.6761 -3549.6761 -0.20681786 -0.70861573 -1.0403445 1.1285067 -3549.6761 0 1140600 -3549.6761 -3549.6761 0.50724909 -0.36883321 1.1193279 0.77125256 -3549.6761 0 1140625 -3549.6761 -3549.6761 1.0920927 1.4057686 0.32124209 1.5492674 -3549.6761 0 Loop time of 1.27388 on 1 procs for 711 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 = -3549.6321986 -3549.67611736 -3549.67611736 Force two-norm initial, final = 16.3731 0.00225688 Force max component initial, final = 15.7432 0.001645 Final line search alpha, max atom move = 1 0.001645 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87944 | 0.87944 | 0.87944 | 0.0 | 69.04 Neigh | 0.2373 | 0.2373 | 0.2373 | 0.0 | 18.63 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 3.98 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1055 | | | 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: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140625 -3549.0693 -3549.0693 3066.4863 -1015.3523 48.982888 10165.828 -3549.0693 0 1140700 -3549.09 -3549.09 -276.40094 -155.69091 -389.25871 -284.25322 -3549.09 0 1140800 -3549.0904 -3549.0904 -23.242239 -53.064798 -19.605347 2.9434299 -3549.0904 0 1140900 -3549.0904 -3549.0904 -18.269382 6.1482706 -45.33893 -15.617487 -3549.0904 0 1141000 -3549.0904 -3549.0904 4.8323673 16.985404 -3.2521236 0.76382099 -3549.0904 0 1141100 -3549.0904 -3549.0904 1.1225686 0.038145182 0.2476529 3.0819078 -3549.0904 0 1141158 -3549.0904 -3549.0904 0.38005464 0.59414525 0.25069613 0.29532252 -3549.0904 0 Loop time of 1.02253 on 1 procs for 533 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.06930622 -3549.09037612 -3549.09037612 Force two-norm initial, final = 11.2407 0.00103705 Force max component initial, final = 10.7965 0.000631119 Final line search alpha, max atom move = 1 0.000631119 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66732 | 0.66732 | 0.66732 | 0.0 | 65.26 Neigh | 0.23191 | 0.23191 | 0.23191 | 0.0 | 22.68 Comm | 0.041512 | 0.041512 | 0.041512 | 0.0 | 4.06 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.05 Other | | 0.08113 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1141158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141158 -3548.7486 -3548.7486 1691.6389 -587.46125 -52.696862 5715.0747 -3548.7486 0 1141200 -3548.7551 -3548.7551 -551.92226 -603.39494 -764.12541 -288.24643 -3548.7551 0 1141300 -3548.7555 -3548.7555 43.154858 18.549717 10.576503 100.33835 -3548.7555 0 1141400 -3548.7555 -3548.7555 0.52280473 7.8563842 -7.9906137 1.7026437 -3548.7555 0 1141500 -3548.7555 -3548.7555 0.11301481 -0.78879061 0.81600305 0.31183199 -3548.7555 0 1141600 -3548.7555 -3548.7555 0.64305201 0.27683946 0.81102361 0.84129296 -3548.7555 0 1141649 -3548.7555 -3548.7555 -0.25264094 0.066732227 -0.40872657 -0.41592848 -3548.7555 0 Loop time of 0.895952 on 1 procs for 491 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.74863534 -3548.75550271 -3548.75550271 Force two-norm initial, final = 6.32516 0.000663483 Force max component initial, final = 6.07064 0.000441806 Final line search alpha, max atom move = 1 0.000441806 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62005 | 0.62005 | 0.62005 | 0.0 | 69.21 Neigh | 0.16462 | 0.16462 | 0.16462 | 0.0 | 18.37 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 3.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.06 Other | | 0.07487 | | | 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: 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 = 152 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 : 1141649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141649 -3548.6656 -3548.6656 588.03581 95.037429 22.417406 1646.6526 -3548.6656 0 1141700 -3548.6661 -3548.6661 -94.157952 -227.79615 -52.495955 -2.1817466 -3548.6661 0 1141800 -3548.6661 -3548.6661 -6.1516035 -18.055132 6.4584605 -6.8581391 -3548.6661 0 1141900 -3548.6661 -3548.6661 -0.90658362 7.5381778 -7.47334 -2.7845886 -3548.6661 0 1142000 -3548.6661 -3548.6661 0.14025153 0.50002898 -0.38973336 0.31045898 -3548.6661 0 1142100 -3548.6661 -3548.6661 0.10692848 0.46476407 0.38412763 -0.52810625 -3548.6661 0 1142200 -3548.6661 -3548.6661 -0.067042053 0.024069482 -0.12036306 -0.10483258 -3548.6661 0 1142300 -3548.6661 -3548.6661 0.0026534949 0.0028670093 0.0023550452 0.0027384303 -3548.6661 0 1142400 -3548.6661 -3548.6661 -5.2205581e-05 0.00063168931 0.00057361396 -0.00136192 -3548.6661 0 1142500 -3548.6661 -3548.6661 -2.6106445e-07 -1.8490848e-07 -3.3834505e-07 -2.5993982e-07 -3548.6661 0 1142511 -3548.6661 -3548.6661 5.2153774e-08 -2.9080997e-07 2.3546142e-07 2.1180988e-07 -3548.6661 0 Loop time of 1.49026 on 1 procs for 862 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 = -3548.66555008 -3548.66608918 -3548.66608918 Force two-norm initial, final = 1.80951 4.75504e-10 Force max component initial, final = 1.74926 3.0894e-10 Final line search alpha, max atom move = 1 3.0894e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 76.64 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 10.26 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 3.67 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.07 Other | | 0.1393 | | | 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: 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 = 140 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 : 1142511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142511 -3548.8168 -3548.8168 -770.94454 252.22182 -2.450276 -2562.6052 -3548.8168 0 1142600 -3548.8182 -3548.8182 49.327165 48.512484 -82.469892 181.9389 -3548.8182 0 1142700 -3548.8182 -3548.8182 3.6065683 3.9430455 4.7004242 2.1762351 -3548.8182 0 1142800 -3548.8182 -3548.8182 -0.75545971 1.7766647 -11.61668 7.5736357 -3548.8182 0 1142900 -3548.8182 -3548.8182 -0.1337153 -0.34553072 -0.13775226 0.08213708 -3548.8182 0 1143000 -3548.8182 -3548.8182 -0.070385127 0.009502415 -0.22184127 0.0011834685 -3548.8182 0 1143021 -3548.8182 -3548.8182 0.1868968 0.38948636 0.13416096 0.037043087 -3548.8182 0 Loop time of 0.955696 on 1 procs for 510 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 = -3548.81675783 -3548.81817085 -3548.81817085 Force two-norm initial, final = 2.83324 0.000582336 Force max component initial, final = 2.72237 0.00041375 Final line search alpha, max atom move = 1 0.00041375 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6577 | 0.6577 | 0.6577 | 0.0 | 68.82 Neigh | 0.17984 | 0.17984 | 0.17984 | 0.0 | 18.82 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 3.92 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.08002 | | | 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: 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 = 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 : 1143021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143021 -3549.2058 -3549.2058 -1997.976 614.97264 -9.9709477 -6598.9298 -3549.2058 0 1143100 -3549.2152 -3549.2152 -352.33964 -610.1259 -312.97936 -133.91367 -3549.2152 0 1143200 -3549.2153 -3549.2153 -40.494794 -52.663747 28.251014 -97.071648 -3549.2153 0 1143300 -3549.2153 -3549.2153 0.65594286 0.31119069 0.42954428 1.2270936 -3549.2153 0 1143400 -3549.2153 -3549.2153 0.25313262 -0.78472336 -0.08649514 1.6306164 -3549.2153 0 1143471 -3549.2153 -3549.2153 0.19221531 0.0010753804 0.36255858 0.21301198 -3549.2153 0 Loop time of 0.856129 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.20578156 -3549.21528736 -3549.21528736 Force two-norm initial, final = 7.28974 0.000450116 Force max component initial, final = 7.01004 0.000385107 Final line search alpha, max atom move = 1 0.000385107 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58577 | 0.58577 | 0.58577 | 0.0 | 68.42 Neigh | 0.16546 | 0.16546 | 0.16546 | 0.0 | 19.33 Comm | 0.033664 | 0.033664 | 0.033664 | 0.0 | 3.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.07063 | | | 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: 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 = 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 : 1143471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143471 -3549.8394 -3549.8394 -3377.0416 764.49137 -206.78557 -10688.831 -3549.8394 0 1143500 -3549.8618 -3549.8618 -143.79749 -58.932649 -226.0511 -146.40872 -3549.8618 0 1143600 -3549.8645 -3549.8645 47.039459 119.24704 -16.746434 38.617769 -3549.8645 0 1143700 -3549.8645 -3549.8645 -11.910725 -13.143904 -10.91865 -11.66962 -3549.8645 0 1143800 -3549.8645 -3549.8645 0.50281215 4.8727202 -4.2135221 0.84923843 -3549.8645 0 1143900 -3549.8645 -3549.8645 -0.070121009 2.4361628 -0.17184658 -2.4746792 -3549.8645 0 1144000 -3549.8645 -3549.8645 0.49068613 0.11003995 0.46242798 0.89959047 -3549.8645 0 1144100 -3549.8645 -3549.8645 -0.059270431 -0.05024043 -0.081490508 -0.046080356 -3549.8645 0 1144200 -3549.8645 -3549.8645 0.032806413 0.034172016 0.014971106 0.049276118 -3549.8645 0 1144300 -3549.8645 -3549.8645 0.00022989948 0.00023115484 0.00031151243 0.00014703116 -3549.8645 0 1144400 -3549.8645 -3549.8645 -2.5833816e-07 -8.1634747e-08 -5.9134801e-07 -1.0203174e-07 -3549.8645 0 1144500 -3549.8645 -3549.8645 8.5311292e-08 1.3150803e-07 1.5745926e-07 -3.3033417e-08 -3549.8645 0 1144534 -3549.8645 -3549.8645 3.3041433e-08 1.0944219e-08 1.0583828e-07 -1.7658202e-08 -3549.8645 0 Loop time of 1.80522 on 1 procs for 1063 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 = -3549.83938236 -3549.86452959 -3549.86452959 Force two-norm initial, final = 11.7843 1.21312e-10 Force max component initial, final = 11.3535 1.124e-10 Final line search alpha, max atom move = 1 1.124e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 75.64 Neigh | 0.21042 | 0.21042 | 0.21042 | 0.0 | 11.66 Comm | 0.066449 | 0.066449 | 0.066449 | 0.0 | 3.68 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1615 | | | 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: 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 = 194 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144534 -3550.7272 -3550.7272 -4374.0789 1220.0555 42.080994 -14384.373 -3550.7272 0 1144600 -3550.7735 -3550.7735 -146.45917 45.208726 -443.10523 -41.480993 -3550.7735 0 1144700 -3550.7747 -3550.7747 22.514409 6.5016506 40.022359 21.019218 -3550.7747 0 1144800 -3550.7747 -3550.7747 -0.78436719 20.24701 -32.148329 9.5482172 -3550.7747 0 1144900 -3550.7747 -3550.7747 0.65140908 -3.7995794 9.2698883 -3.5160817 -3550.7747 0 1145000 -3550.7747 -3550.7747 -0.26713252 -1.3040246 0.91703363 -0.41440662 -3550.7747 0 1145100 -3550.7747 -3550.7747 -0.87409119 -1.120283 0.25737473 -1.7593653 -3550.7747 0 1145200 -3550.7747 -3550.7747 -0.20020151 -0.21108158 -0.16024521 -0.22927775 -3550.7747 0 1145300 -3550.7747 -3550.7747 0.66247045 0.95405926 -0.043314672 1.0766668 -3550.7747 0 1145310 -3550.7747 -3550.7747 -0.082277053 -0.077122534 -0.38617797 0.21646935 -3550.7747 0 Loop time of 1.42543 on 1 procs for 776 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.72715795 -3550.77472504 -3550.77472504 Force two-norm initial, final = 15.8875 0.000488688 Force max component initial, final = 15.2759 0.000410019 Final line search alpha, max atom move = 1 0.000410019 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99418 | 0.99418 | 0.99418 | 0.0 | 69.75 Neigh | 0.25952 | 0.25952 | 0.25952 | 0.0 | 18.21 Comm | 0.054735 | 0.054735 | 0.054735 | 0.0 | 3.84 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.116 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 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 : 1145310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145310 -3551.8819 -3551.8819 -5704.497 1366.7107 -78.184386 -18402.017 -3551.8819 0 1145400 -3551.9594 -3551.9594 -325.47715 -20.564987 -266.03139 -689.83507 -3551.9594 0 1145500 -3551.9602 -3551.9602 -226.51263 -57.356425 -447.85498 -174.32647 -3551.9602 0 1145600 -3551.9603 -3551.9603 -15.334162 -8.0976263 -7.812597 -30.092263 -3551.9603 0 1145700 -3551.9603 -3551.9603 4.8799216 8.9428972 13.26283 -7.5659623 -3551.9603 0 1145740 -3551.9603 -3551.9603 0.74859521 1.7119579 -0.51283813 1.0466659 -3551.9603 0 Loop time of 0.939699 on 1 procs for 430 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 = -3551.88189305 -3551.9602849 -3551.9602849 Force two-norm initial, final = 20.3001 0.00263869 Force max component initial, final = 19.5376 0.00181695 Final line search alpha, max atom move = 1 0.00181695 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5544 | 0.5544 | 0.5544 | 0.0 | 59.00 Neigh | 0.27769 | 0.27769 | 0.27769 | 0.0 | 29.55 Comm | 0.039843 | 0.039843 | 0.039843 | 0.0 | 4.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.05 Other | | 0.06721 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1145740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145740 -3553.3187 -3553.3187 -7016.0805 1365.746 -94.121194 -22319.866 -3553.3187 0 1145800 -3553.4321 -3553.4321 330.25288 760.88689 197.35898 32.512786 -3553.4321 0 1145900 -3553.4353 -3553.4353 71.50728 65.866732 65.095242 83.559866 -3553.4353 0 1146000 -3553.4354 -3553.4354 -4.1876514 -7.1034312 -1.0348231 -4.4246998 -3553.4354 0 1146100 -3553.4355 -3553.4355 0.63907267 -4.8001984 3.5292147 3.1882016 -3553.4355 0 1146200 -3553.4355 -3553.4355 0.52282379 0.75528072 0.4467612 0.36642947 -3553.4355 0 1146300 -3553.4355 -3553.4355 -2.2607825 -1.5859151 -2.1273091 -3.0691233 -3553.4355 0 1146400 -3553.4355 -3553.4355 0.032859102 0.13550626 -0.031810495 -0.0051184559 -3553.4355 0 1146500 -3553.4355 -3553.4355 -0.018435705 0.10788073 -0.23133851 0.068150668 -3553.4355 0 1146600 -3553.4355 -3553.4355 -0.002282813 -0.0010857852 -0.0034521684 -0.0023104855 -3553.4355 0 1146700 -3553.4355 -3553.4355 -1.5732094e-05 -4.8370802e-06 -2.0968217e-06 -4.026238e-05 -3553.4355 0 1146800 -3553.4355 -3553.4355 4.9998585e-07 1.4401943e-06 -1.3936335e-07 1.9912658e-07 -3553.4355 0 1146900 -3553.4355 -3553.4355 -8.2019192e-08 -1.2388706e-07 -1.9872929e-08 -1.0229758e-07 -3553.4355 0 1146907 -3553.4355 -3553.4355 -7.7062085e-08 -3.9210517e-09 -8.5961449e-08 -1.4130375e-07 -3553.4355 0 Loop time of 1.98057 on 1 procs for 1167 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.31865747 -3553.43545107 -3553.43545107 Force two-norm initial, final = 24.6004 1.99722e-10 Force max component initial, final = 23.6895 1.49974e-10 Final line search alpha, max atom move = 1 1.49974e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4838 | 1.4838 | 1.4838 | 0.0 | 74.92 Neigh | 0.24485 | 0.24485 | 0.24485 | 0.0 | 12.36 Comm | 0.073964 | 0.073964 | 0.073964 | 0.0 | 3.73 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.06 Other | | 0.1764 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1146907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146907 -3555.0525 -3555.0525 -8223.4146 1385.8657 -3.0343664 -26053.075 -3555.0525 0 1147000 -3555.2127 -3555.2127 2370.7176 2414.3488 4090.5759 607.22821 -3555.2127 0 1147100 -3555.2152 -3555.2152 -20.171526 -26.192284 -45.630862 11.308568 -3555.2152 0 1147200 -3555.2153 -3555.2153 19.592489 37.762835 28.635971 -7.6213381 -3555.2153 0 1147300 -3555.2153 -3555.2153 -9.4664672 5.7639217 -11.11255 -23.050774 -3555.2153 0 1147400 -3555.2153 -3555.2153 -4.7195662 -19.701879 -10.677544 16.220724 -3555.2153 0 1147500 -3555.2153 -3555.2153 -0.12558304 -0.34010723 -0.37499668 0.3383548 -3555.2153 0 1147598 -3555.2153 -3555.2153 -0.027039599 -0.098297399 -0.012539099 0.029717701 -3555.2153 0 Loop time of 1.399 on 1 procs for 691 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 = -3555.05249398 -3555.21526473 -3555.21526473 Force two-norm initial, final = 28.7094 0.000111693 Force max component initial, final = 27.6408 0.000104234 Final line search alpha, max atom move = 1 0.000104234 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89185 | 0.89185 | 0.89185 | 0.0 | 63.75 Neigh | 0.34194 | 0.34194 | 0.34194 | 0.0 | 24.44 Comm | 0.056965 | 0.056965 | 0.056965 | 0.0 | 4.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.05 Other | | 0.1074 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 320 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 : 1147598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147598 -3557.0962 -3557.0962 -9494.7293 1097.3178 21.84129 -29603.347 -3557.0962 0 1147600 -3557.1082 -3557.1082 -4652.5789 -6937.1017 -6839.6287 -181.00648 -3557.1082 0 1147700 -3557.3093 -3557.3093 480.529 -57.680488 716.80934 782.45817 -3557.3093 0 1147800 -3557.3112 -3557.3112 56.151304 32.451818 77.234153 58.767941 -3557.3112 0 1147900 -3557.3112 -3557.3112 15.401266 -7.5012503 39.313196 14.391854 -3557.3112 0 1148000 -3557.3112 -3557.3112 10.59195 33.135557 -7.0062803 5.6465741 -3557.3112 0 1148100 -3557.3112 -3557.3112 1.3960831 2.3139878 5.3169563 -3.4426947 -3557.3112 0 1148200 -3557.3112 -3557.3112 -0.89657004 -0.80259549 -1.4695819 -0.41753273 -3557.3112 0 1148300 -3557.3112 -3557.3112 0.080214161 0.05896429 0.10774406 0.073934132 -3557.3112 0 1148343 -3557.3112 -3557.3112 -0.0037449214 -0.0073705277 0.0034490035 -0.0073132401 -3557.3112 0 Loop time of 1.48917 on 1 procs for 745 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 = -3557.09621821 -3557.31121351 -3557.31121351 Force two-norm initial, final = 32.6111 1.24088e-05 Force max component initial, final = 31.393 7.81145e-06 Final line search alpha, max atom move = 1 7.81145e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97789 | 0.97789 | 0.97789 | 0.0 | 65.67 Neigh | 0.33043 | 0.33043 | 0.33043 | 0.0 | 22.19 Comm | 0.05979 | 0.05979 | 0.05979 | 0.0 | 4.01 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.12 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 304 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148343 -3559.452 -3559.452 -10836.397 411.53699 89.00709 -33009.734 -3559.452 0 1148400 -3559.7117 -3559.7117 2079.8104 2493.5354 695.00739 3050.8884 -3559.7117 0 1148500 -3559.723 -3559.723 -348.01254 -69.65338 -377.18006 -597.20418 -3559.723 0 1148600 -3559.7234 -3559.7234 5.9301877 10.387881 4.43266 2.9700215 -3559.7234 0 1148700 -3559.7235 -3559.7235 2.3470959 1.6804131 1.6146851 3.7461895 -3559.7235 0 1148800 -3559.7235 -3559.7235 -1.7199968 -0.76417503 -1.9031327 -2.4926826 -3559.7235 0 1148900 -3559.7235 -3559.7235 -0.12061438 -0.066141774 -0.25951145 -0.036189933 -3559.7235 0 1149000 -3559.7235 -3559.7235 0.0049425992 0.00077863397 -0.0049140683 0.018963232 -3559.7235 0 1149100 -3559.7235 -3559.7235 -0.00019589173 0.0012108191 -0.0016960193 -0.000102475 -3559.7235 0 1149200 -3559.7235 -3559.7235 -8.7937349e-06 -1.4177482e-05 -1.7096795e-05 4.8930727e-06 -3559.7235 0 1149270 -3559.7235 -3559.7235 -1.0343626e-08 3.062313e-08 4.7430965e-07 -5.3596366e-07 -3559.7235 0 Loop time of 1.66003 on 1 procs for 927 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 = -3559.45195053 -3559.72345513 -3559.72345513 Force two-norm initial, final = 36.3431 7.6684e-10 Force max component initial, final = 34.987 5.68081e-10 Final line search alpha, max atom move = 1 5.68081e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 70.79 Neigh | 0.2811 | 0.2811 | 0.2811 | 0.0 | 16.93 Comm | 0.063754 | 0.063754 | 0.063754 | 0.0 | 3.84 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1389 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1149270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149270 -3562.0987 -3562.0987 -11742.1 -277.26986 423.69175 -35372.721 -3562.0987 0 1149300 -3562.397 -3562.397 226.87341 242.7723 31.770612 406.07733 -3562.397 0 1149400 -3562.42 -3562.42 238.04005 141.67868 180.81279 391.62868 -3562.42 0 1149500 -3562.4205 -3562.4205 10.046103 -16.961483 20.290719 26.809072 -3562.4205 0 1149600 -3562.4205 -3562.4205 -8.2370919 19.213516 -7.1798331 -36.744959 -3562.4205 0 1149700 -3562.4205 -3562.4205 1.2108137 1.361707 0.44785344 1.8228807 -3562.4205 0 1149800 -3562.4205 -3562.4205 -0.13912155 0.11070437 -0.2963644 -0.23170461 -3562.4205 0 1149900 -3562.4205 -3562.4205 -0.050547406 -0.10279698 0.050152755 -0.098997989 -3562.4205 0 1150000 -3562.4205 -3562.4205 -0.0086453415 -0.0058042775 -0.020197009 6.5261818e-05 -3562.4205 0 1150100 -3562.4205 -3562.4205 5.4720398e-06 -1.5224746e-05 1.5014433e-05 1.6626432e-05 -3562.4205 0 1150200 -3562.4205 -3562.4205 2.6699078e-06 3.9787325e-06 3.1678518e-06 8.6313908e-07 -3562.4205 0 1150300 -3562.4205 -3562.4205 -1.7650926e-07 -1.3954316e-07 -6.7135348e-09 -3.8327109e-07 -3562.4205 0 1150372 -3562.4205 -3562.4205 -1.5911342e-07 -1.5970016e-07 -1.8293943e-07 -1.3470068e-07 -3562.4205 0 Loop time of 1.97465 on 1 procs for 1102 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 = -3562.09873951 -3562.4205324 -3562.4205324 Force two-norm initial, final = 38.9814 2.97401e-10 Force max component initial, final = 37.4698 1.93678e-10 Final line search alpha, max atom move = 1 1.93678e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 71.48 Neigh | 0.3193 | 0.3193 | 0.3193 | 0.0 | 16.17 Comm | 0.075373 | 0.075373 | 0.075373 | 0.0 | 3.82 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.06 Other | | 0.1671 | | | 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 = 296 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150372 -3564.9681 -3564.9681 -12476.337 -1496.8886 862.90876 -36795.032 -3564.9681 0 1150400 -3565.2959 -3565.2959 -922.21955 1662.2793 70.56944 -4499.5073 -3565.2959 0 1150500 -3565.3251 -3565.3251 -71.485424 163.9834 -664.89786 286.45819 -3565.3251 0 1150600 -3565.3258 -3565.3258 -114.43696 -166.49678 -20.725732 -156.08836 -3565.3258 0 1150700 -3565.3259 -3565.3259 0.45407188 -0.12840838 -117.58207 119.07269 -3565.3259 0 1150800 -3565.3259 -3565.3259 -4.067852 -2.4433794 1.3380985 -11.098275 -3565.3259 0 1150900 -3565.3259 -3565.3259 -1.2486755 0.17169627 -2.502417 -1.4153058 -3565.3259 0 1151000 -3565.3259 -3565.3259 -0.43025056 -0.40440306 -0.024639188 -0.86170944 -3565.3259 0 1151100 -3565.3259 -3565.3259 3.4800432 1.7960769 1.1919549 7.4520978 -3565.3259 0 1151200 -3565.3259 -3565.3259 0.0038171847 -0.035164205 -0.012343376 0.058959135 -3565.3259 0 1151300 -3565.3259 -3565.3259 -0.023921901 0.049912565 0.042352056 -0.16403032 -3565.3259 0 1151400 -3565.3259 -3565.3259 0.00030563396 -0.0021974424 0.00039835165 0.0027159926 -3565.3259 0 1151500 -3565.3259 -3565.3259 -3.5058726e-05 -1.5386453e-05 -1.6767693e-05 -7.3022033e-05 -3565.3259 0 1151600 -3565.3259 -3565.3259 -1.3223111e-07 -4.4881065e-07 1.0882811e-06 -1.0361637e-06 -3565.3259 0 1151617 -3565.3259 -3565.3259 7.4197213e-08 3.9807995e-07 -1.8592445e-07 1.0436142e-08 -3565.3259 0 Loop time of 2.16247 on 1 procs for 1245 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 = -3564.96812768 -3565.32591227 -3565.32591227 Force two-norm initial, final = 40.6113 5.96826e-10 Force max component initial, final = 38.9525 4.21105e-10 Final line search alpha, max atom move = 1 4.21105e-10 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5922 | 1.5922 | 1.5922 | 0.0 | 73.63 Neigh | 0.30152 | 0.30152 | 0.30152 | 0.0 | 13.94 Comm | 0.08122 | 0.08122 | 0.08122 | 0.0 | 3.76 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.06 Other | | 0.1859 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 274 Dangerous builds = 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 : 1151617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151617 -3567.9287 -3567.9287 -12519.522 -2928.2836 1703.545 -36333.826 -3567.9287 0 1151700 -3568.2765 -3568.2765 -354.99227 -1620.4229 407.21023 148.23585 -3568.2765 0 1151800 -3568.2829 -3568.2829 -145.22885 -151.85697 -260.73249 -23.097106 -3568.2829 0 1151900 -3568.283 -3568.283 49.168096 92.94666 7.4434149 47.114214 -3568.283 0 1152000 -3568.283 -3568.283 7.5452689 11.999053 10.829399 -0.19264536 -3568.283 0 1152100 -3568.283 -3568.283 0.92709801 0.95442641 1.3761887 0.45067893 -3568.283 0 1152200 -3568.283 -3568.283 -0.066858092 -0.25767761 -0.16998931 0.22709264 -3568.283 0 1152273 -3568.283 -3568.283 0.031860831 -0.059638286 0.12694879 0.028271994 -3568.283 0 Loop time of 1.22634 on 1 procs for 656 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 = -3567.92866899 -3568.28302971 -3568.28302971 Force two-norm initial, final = 40.2547 0.000190087 Force max component initial, final = 38.4399 0.000134229 Final line search alpha, max atom move = 1 0.000134229 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81802 | 0.81802 | 0.81802 | 0.0 | 66.70 Neigh | 0.26474 | 0.26474 | 0.26474 | 0.0 | 21.59 Comm | 0.048306 | 0.048306 | 0.048306 | 0.0 | 3.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.09446 | | | 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: 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 = 252 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152273 -3570.7351 -3570.7351 -11739.561 -4791.5848 2827.8803 -33254.979 -3570.7351 0 1152300 -3571.0107 -3571.0107 688.8406 1592.9137 1152.4206 -678.81251 -3571.0107 0 1152400 -3571.0356 -3571.0356 -23.875648 -21.736763 -42.821831 -7.0683482 -3571.0356 0 1152500 -3571.0358 -3571.0358 38.100812 25.464784 66.605972 22.231679 -3571.0358 0 1152600 -3571.0358 -3571.0358 -18.180595 6.4934733 -18.800212 -42.235047 -3571.0358 0 1152700 -3571.0358 -3571.0358 -16.157858 -25.299427 -14.279844 -8.8943015 -3571.0358 0 1152800 -3571.0358 -3571.0358 -0.1441721 -0.14403349 0.044056912 -0.33253972 -3571.0358 0 Loop time of 1.10292 on 1 procs for 527 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.73510559 -3571.03579926 -3571.03579926 Force two-norm initial, final = 37.1887 0.000758925 Force max component initial, final = 35.1615 0.000351646 Final line search alpha, max atom move = 1 0.000351646 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66942 | 0.66942 | 0.66942 | 0.0 | 60.70 Neigh | 0.30688 | 0.30688 | 0.30688 | 0.0 | 27.82 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 4.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.08038 | | | 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: 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 = 288 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 : 1152800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152800 -3573.0583 -3573.0583 -9551.5386 -6647.4194 4506.8589 -26514.055 -3573.0583 0 1152900 -3573.2463 -3573.2463 -348.96136 16.150734 -57.124566 -1005.9103 -3573.2463 0 1153000 -3573.2497 -3573.2497 -18.208885 -63.54332 32.464333 -23.547668 -3573.2497 0 1153100 -3573.2497 -3573.2497 -5.4121026 -5.7089643 -5.0692324 -5.458111 -3573.2497 0 1153200 -3573.2497 -3573.2497 -1.7691219 -1.3895381 -1.9274963 -1.9903315 -3573.2497 0 1153300 -3573.2498 -3573.2498 -3.1550976 0.71789225 11.261529 -21.444714 -3573.2498 0 1153400 -3573.2498 -3573.2498 1.3021627 1.442484 1.9184377 0.54556658 -3573.2498 0 1153418 -3573.2498 -3573.2498 0.36296321 0.42329533 0.2201502 0.4454441 -3573.2498 0 Loop time of 1.30083 on 1 procs for 618 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 = -3573.05831929 -3573.24975059 -3573.24975059 Force two-norm initial, final = 30.5138 0.00081562 Force max component initial, final = 28.019 0.000470781 Final line search alpha, max atom move = 1 0.000470781 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79894 | 0.79894 | 0.79894 | 0.0 | 61.42 Neigh | 0.35275 | 0.35275 | 0.35275 | 0.0 | 27.12 Comm | 0.053186 | 0.053186 | 0.053186 | 0.0 | 4.09 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.09514 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 330 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153418 -3574.5425 -3574.5425 -6489.9368 -8705.5711 6227.9877 -16992.227 -3574.5425 0 1153500 -3574.6161 -3574.6161 -83.517966 -59.295945 -103.68104 -87.576909 -3574.6161 0 1153600 -3574.6175 -3574.6175 31.538321 51.896919 25.707396 17.010647 -3574.6175 0 1153700 -3574.6175 -3574.6175 -5.8320681 -17.435453 0.2836527 -0.34440379 -3574.6175 0 1153800 -3574.6175 -3574.6175 0.72089085 1.0632125 -0.15063831 1.2500983 -3574.6175 0 1153837 -3574.6175 -3574.6175 1.0370834 1.5376162 0.78894285 0.78469131 -3574.6175 0 Loop time of 0.925887 on 1 procs for 419 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 = -3574.54250325 -3574.6175128 -3574.6175128 Force two-norm initial, final = 21.8994 0.00267473 Force max component initial, final = 17.9494 0.00162405 Final line search alpha, max atom move = 1 0.00162405 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54876 | 0.54876 | 0.54876 | 0.0 | 59.27 Neigh | 0.2701 | 0.2701 | 0.2701 | 0.0 | 29.17 Comm | 0.039752 | 0.039752 | 0.039752 | 0.0 | 4.29 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.06669 | | | 7.20 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 254 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153837 -3575.0014 -3575.0014 -1834.5635 -8936.9823 8170.8389 -4737.547 -3575.0014 0 1153900 -3575.0091 -3575.0091 88.02273 183.67672 -181.34876 261.74023 -3575.0091 0 1154000 -3575.0093 -3575.0093 -1.1813946 18.590768 -3.1170787 -19.017873 -3575.0093 0 1154100 -3575.0093 -3575.0093 0.0068287437 33.413199 -5.4656084 -27.927104 -3575.0093 0 1154200 -3575.0093 -3575.0093 -3.1253248 -1.5763477 -5.6445631 -2.1550636 -3575.0093 0 1154300 -3575.0093 -3575.0093 -0.074546544 0.44878936 -0.7661391 0.093710101 -3575.0093 0 1154400 -3575.0093 -3575.0093 0.0066941082 0.02543435 -0.070112177 0.064760151 -3575.0093 0 1154500 -3575.0093 -3575.0093 0.00077419153 0.00040355388 -0.00050338584 0.0024224065 -3575.0093 0 1154600 -3575.0093 -3575.0093 1.2802752e-05 -8.3362951e-05 0.00012678411 -5.0129042e-06 -3575.0093 0 1154700 -3575.0093 -3575.0093 1.6676554e-07 -7.3855322e-07 1.8063141e-07 1.0582184e-06 -3575.0093 0 1154747 -3575.0093 -3575.0093 -4.9248634e-08 -1.2200434e-07 -5.2142693e-08 2.6401132e-08 -3575.0093 0 Loop time of 1.61067 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.00138464 -3575.00932013 -3575.00932013 Force two-norm initial, final = 13.8211 2.23697e-10 Force max component initial, final = 9.43799 1.28865e-10 Final line search alpha, max atom move = 1 1.28865e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 74.76 Neigh | 0.20014 | 0.20014 | 0.20014 | 0.0 | 12.43 Comm | 0.060173 | 0.060173 | 0.060173 | 0.0 | 3.74 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1451 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 188 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 : 1154747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154747 -3574.5403 -3574.5403 2152.6854 -8743.941 9260.9217 5941.0754 -3574.5403 0 1154800 -3574.5509 -3574.5509 -13.121519 -30.014176 78.568189 -87.918571 -3574.5509 0 1154900 -3574.5513 -3574.5513 31.865119 55.524946 -5.8542148 45.924625 -3574.5513 0 1155000 -3574.5513 -3574.5513 -11.489292 9.98748 -23.794791 -20.660565 -3574.5513 0 1155100 -3574.5513 -3574.5513 0.77172361 9.2367499 -8.835148 1.9135689 -3574.5513 0 1155200 -3574.5513 -3574.5513 -0.43610895 -0.45977289 -0.22297649 -0.62557747 -3574.5513 0 1155300 -3574.5513 -3574.5513 -0.098718093 0.7573622 0.20520856 -1.258725 -3574.5513 0 1155400 -3574.5513 -3574.5513 0.004939529 -0.062227439 -0.44070948 0.51775551 -3574.5513 0 1155500 -3574.5513 -3574.5513 0.36971346 0.44120013 0.024694032 0.64324623 -3574.5513 0 1155600 -3574.5513 -3574.5513 -0.17069708 -0.17474695 -0.49127826 0.15393396 -3574.5513 0 1155700 -3574.5513 -3574.5513 -0.017988243 0.086433793 -0.089464469 -0.050934052 -3574.5513 0 1155800 -3574.5513 -3574.5513 0.0037343997 -0.059391936 0.010583051 0.060012084 -3574.5513 0 1155900 -3574.5513 -3574.5513 0.0045143294 0.0070499296 0.00011726421 0.0063757944 -3574.5513 0 1156000 -3574.5513 -3574.5513 0.0013711813 0.0016267793 0.002470945 1.5819571e-05 -3574.5513 0 1156052 -3574.5513 -3574.5513 9.4061562e-05 0.00015494476 9.8729821e-05 2.8510103e-05 -3574.5513 0 Loop time of 2.25306 on 1 procs for 1305 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.54030068 -3574.55130826 -3574.55130826 Force two-norm initial, final = 14.9712 2.05804e-07 Force max component initial, final = 9.77941 1.63676e-07 Final line search alpha, max atom move = 1 1.63676e-07 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6761 | 1.6761 | 1.6761 | 0.0 | 74.39 Neigh | 0.29263 | 0.29263 | 0.29263 | 0.0 | 12.99 Comm | 0.084487 | 0.084487 | 0.084487 | 0.0 | 3.75 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.06 Other | | 0.1982 | | | 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: 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 = 274 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 : 1156052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156052 -3573.4967 -3573.4967 5125.3395 -7727.3097 9654.6949 13448.633 -3573.4967 0 1156100 -3573.5384 -3573.5384 -263.42696 527.68792 115.65731 -1433.6261 -3573.5384 0 1156200 -3573.5409 -3573.5409 -3.5304408 -4.8677889 1.9949645 -7.718498 -3573.5409 0 1156300 -3573.5409 -3573.5409 -11.838267 -33.81641 0.62986986 -2.3282615 -3573.5409 0 1156400 -3573.5409 -3573.5409 -1.5915259 1.2206847 1.4236903 -7.4189526 -3573.5409 0 1156500 -3573.5409 -3573.5409 -1.0703092 0.7292079 0.88174294 -4.8218786 -3573.5409 0 1156600 -3573.5409 -3573.5409 0.051691014 -0.14552192 0.039563383 0.26103158 -3573.5409 0 1156700 -3573.5409 -3573.5409 -0.055443133 -0.031679717 -0.026376302 -0.10827338 -3573.5409 0 1156800 -3573.5409 -3573.5409 0.00034194101 0.0061313153 0.0029751855 -0.0080806777 -3573.5409 0 1156827 -3573.5409 -3573.5409 0.00074552122 -0.003118723 0.0021904163 0.0031648704 -3573.5409 0 Loop time of 1.42728 on 1 procs for 775 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 = -3573.49667668 -3573.54088849 -3573.54088849 Force two-norm initial, final = 19.79 1.91335e-05 Force max component initial, final = 14.2027 4.00962e-06 Final line search alpha, max atom move = 1 4.00962e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.019 | 1.019 | 1.019 | 0.0 | 71.40 Neigh | 0.23066 | 0.23066 | 0.23066 | 0.0 | 16.16 Comm | 0.054269 | 0.054269 | 0.054269 | 0.0 | 3.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1223 | | | 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: 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 = 216 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156827 -3572.2255 -3572.2255 6296.9829 -6542.5037 8655.4054 16778.047 -3572.2255 0 1156900 -3572.2897 -3572.2897 -18.143479 -578.74911 -241.02865 765.34733 -3572.2897 0 1157000 -3572.2917 -3572.2917 6.0534931 30.759028 2.7396233 -15.338172 -3572.2917 0 1157100 -3572.2918 -3572.2918 -87.922279 -21.409744 -72.79618 -169.56091 -3572.2918 0 1157200 -3572.2918 -3572.2918 -0.46331889 2.5489377 5.5237473 -9.4626417 -3572.2918 0 1157300 -3572.2918 -3572.2918 0.3173158 0.30706984 0.43408661 0.21079095 -3572.2918 0 1157400 -3572.2918 -3572.2918 0.30118658 -2.9250126 3.6072269 0.22134542 -3572.2918 0 1157500 -3572.2918 -3572.2918 -0.034761211 0.0052657325 -0.12144329 0.011893929 -3572.2918 0 1157600 -3572.2918 -3572.2918 0.013897471 -0.0011811393 -0.0041446977 0.047018251 -3572.2918 0 1157603 -3572.2918 -3572.2918 -0.0023524748 -0.027377538 0.018246998 0.0020731158 -3572.2918 0 Loop time of 1.45434 on 1 procs for 776 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 = -3572.2254906 -3572.29177374 -3572.29177374 Force two-norm initial, final = 21.8075 3.50951e-05 Force max component initial, final = 17.7222 2.89302e-05 Final line search alpha, max atom move = 1 2.89302e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 69.66 Neigh | 0.26222 | 0.26222 | 0.26222 | 0.0 | 18.03 Comm | 0.056655 | 0.056655 | 0.056655 | 0.0 | 3.90 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1213 | | | 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: 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 = 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 : 1157603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157603 -3570.9736 -3570.9736 6373.9995 -5397.3232 7399.1046 17120.217 -3570.9736 0 1157700 -3571.0391 -3571.0391 205.56296 307.22072 174.38268 135.08549 -3571.0391 0 1157800 -3571.0398 -3571.0398 5.3530919 -11.903451 80.014555 -52.051829 -3571.0398 0 1157900 -3571.0398 -3571.0398 10.711573 17.664984 12.905252 1.5644828 -3571.0398 0 1158000 -3571.0398 -3571.0398 2.2306949 4.943615 4.0494897 -2.30102 -3571.0398 0 1158100 -3571.0398 -3571.0398 0.29442198 0.82036312 -0.41434353 0.47724636 -3571.0398 0 1158200 -3571.0398 -3571.0398 -0.23465315 0.13836035 -0.23197782 -0.61034199 -3571.0398 0 1158300 -3571.0398 -3571.0398 -0.0079941384 -0.069181497 -0.04433753 0.089536612 -3571.0398 0 1158400 -3571.0398 -3571.0398 -2.7340532e-05 0.0022726606 -0.0032640719 0.00090938969 -3571.0398 0 1158500 -3571.0398 -3571.0398 -3.5668778e-08 -1.8465266e-06 2.4358181e-07 1.4959384e-06 -3571.0398 0 1158600 -3571.0398 -3571.0398 -6.9808119e-07 -1.1634093e-06 -2.4537191e-07 -6.8546231e-07 -3571.0398 0 1158624 -3571.0398 -3571.0398 5.2611019e-10 -1.130974e-08 -6.3804752e-08 7.6692823e-08 -3571.0398 0 Loop time of 1.80887 on 1 procs for 1021 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 = -3570.97359494 -3571.03983416 -3571.03983416 Force two-norm initial, final = 21.2427 1.3918e-10 Force max component initial, final = 18.0878 8.10231e-11 Final line search alpha, max atom move = 1 8.10231e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 72.18 Neigh | 0.27874 | 0.27874 | 0.27874 | 0.0 | 15.41 Comm | 0.068869 | 0.068869 | 0.068869 | 0.0 | 3.81 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.06 Other | | 0.1542 | | | 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: 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 = 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 : 1158624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158624 -3569.8865 -3569.8865 5672.0065 -4077.2253 6042.3151 15050.93 -3569.8865 0 1158700 -3569.9367 -3569.9367 -110.21907 -278.56144 85.083546 -137.1793 -3569.9367 0 1158800 -3569.9378 -3569.9378 -206.30601 -111.46385 -111.66874 -395.78545 -3569.9378 0 1158900 -3569.9379 -3569.9379 -0.18101349 15.816906 12.33556 -28.695507 -3569.9379 0 1159000 -3569.9379 -3569.9379 2.9028857 1.9066765 3.9444747 2.8575058 -3569.9379 0 1159100 -3569.9379 -3569.9379 -1.3824383 -0.40776891 -2.5136164 -1.2259294 -3569.9379 0 1159200 -3569.9379 -3569.9379 -0.22212663 -0.18701816 -0.027324883 -0.45203684 -3569.9379 0 1159300 -3569.9379 -3569.9379 -0.17526991 0.0047608894 -0.23624692 -0.2943237 -3569.9379 0 1159360 -3569.9379 -3569.9379 -0.016494582 -0.0066865461 0.010742773 -0.053539972 -3569.9379 0 Loop time of 1.40564 on 1 procs for 736 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.88650644 -3569.93792209 -3569.93792209 Force two-norm initial, final = 18.3259 5.82769e-05 Force max component initial, final = 15.9053 5.65773e-05 Final line search alpha, max atom move = 1 5.65773e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9494 | 0.9494 | 0.9494 | 0.0 | 67.54 Neigh | 0.28694 | 0.28694 | 0.28694 | 0.0 | 20.41 Comm | 0.055712 | 0.055712 | 0.055712 | 0.0 | 3.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.1126 | | | 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: 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 = 269 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 : 1159360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159360 -3569.0413 -3569.0413 4338.0044 -3010.3941 4333.1461 11691.261 -3569.0413 0 1159400 -3569.071 -3569.071 956.05753 2213.2858 1374.6609 -719.77412 -3569.071 0 1159500 -3569.0726 -3569.0726 -11.404508 10.433795 -105.55094 60.903625 -3569.0726 0 1159600 -3569.0727 -3569.0727 12.933502 13.297532 81.260306 -55.757332 -3569.0727 0 1159700 -3569.0727 -3569.0727 2.6983343 6.6123303 -0.42278251 1.9054552 -3569.0727 0 1159800 -3569.0727 -3569.0727 -0.33389372 -0.076879871 -0.99952417 0.07472288 -3569.0727 0 1159900 -3569.0727 -3569.0727 -0.1989921 -0.39807825 0.11536584 -0.31426389 -3569.0727 0 1160000 -3569.0727 -3569.0727 -0.086546632 -0.060383347 -0.042240661 -0.15701589 -3569.0727 0 1160100 -3569.0727 -3569.0727 -0.020195967 0.00059612511 -0.037239289 -0.023944737 -3569.0727 0 1160200 -3569.0727 -3569.0727 0.00099031878 0.00040804046 0.0020911968 0.00047171909 -3569.0727 0 1160300 -3569.0727 -3569.0727 0.00014644438 -5.77046e-05 0.00028411542 0.00021292232 -3569.0727 0 1160400 -3569.0727 -3569.0727 -0.00043988717 -0.00024497515 -0.00070781225 -0.00036687411 -3569.0727 0 1160500 -3569.0727 -3569.0727 -1.2655111e-07 -1.086161e-07 -1.6131253e-07 -1.0972468e-07 -3569.0727 0 1160565 -3569.0727 -3569.0727 -9.7991879e-07 -1.04271e-06 -1.1773613e-06 -7.196851e-07 -3569.0727 0 Loop time of 1.99491 on 1 procs for 1205 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 = -3569.04125336 -3569.07270018 -3569.07270018 Force two-norm initial, final = 14.0739 1.84133e-09 Force max component initial, final = 12.3576 1.24464e-09 Final line search alpha, max atom move = 1 1.24464e-09 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 77.18 Neigh | 0.20085 | 0.20085 | 0.20085 | 0.0 | 10.07 Comm | 0.072849 | 0.072849 | 0.072849 | 0.0 | 3.65 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.06 Other | | 0.1799 | | | 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: 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 = 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 : 1160565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160565 -3568.4794 -3568.4794 3004.1414 -1799.6853 2908.3766 7903.733 -3568.4794 0 1160600 -3568.4928 -3568.4928 43.592212 213.35976 67.656825 -150.23995 -3568.4928 0 1160700 -3568.4937 -3568.4937 19.254489 10.124235 35.89012 11.749111 -3568.4937 0 1160800 -3568.4937 -3568.4937 -16.729461 -6.1728545 -22.011594 -22.003935 -3568.4937 0 1160900 -3568.4937 -3568.4937 3.1167967 1.7436673 5.7372786 1.8694442 -3568.4937 0 1161000 -3568.4937 -3568.4937 0.31702176 1.1511968 0.79999517 -1.0001266 -3568.4937 0 1161100 -3568.4937 -3568.4937 0.007529669 0.01714965 -0.030351455 0.035790812 -3568.4937 0 1161200 -3568.4937 -3568.4937 0.0013094881 0.0050408776 0.013384578 -0.014496991 -3568.4937 0 1161229 -3568.4937 -3568.4937 -0.015804403 -0.023367448 -0.026484292 0.0024385312 -3568.4937 0 Loop time of 1.19281 on 1 procs for 664 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 = -3568.47943509 -3568.49374477 -3568.49374477 Force two-norm initial, final = 9.44636 4.14781e-05 Force max component initial, final = 8.35564 2.80014e-05 Final line search alpha, max atom move = 1 2.80014e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87098 | 0.87098 | 0.87098 | 0.0 | 73.02 Neigh | 0.16982 | 0.16982 | 0.16982 | 0.0 | 14.24 Comm | 0.045463 | 0.045463 | 0.045463 | 0.0 | 3.81 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.1057 | | | 8.86 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: 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 = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161229 -3568.2227 -3568.2227 1371.4986 -947.69783 1349.3447 3712.849 -3568.2227 0 1161300 -3568.2257 -3568.2257 84.732815 -16.031763 202.94772 67.28249 -3568.2257 0 1161400 -3568.2258 -3568.2258 -2.9477739 1.2034331 -11.129691 1.0829365 -3568.2258 0 1161500 -3568.2258 -3568.2258 -2.3709326 5.114499 -4.8610789 -7.3662179 -3568.2258 0 1161600 -3568.2258 -3568.2258 -2.9484726 -0.60167264 -2.7206525 -5.5230926 -3568.2258 0 1161700 -3568.2258 -3568.2258 -0.066140673 0.035100401 -0.15478462 -0.078737801 -3568.2258 0 1161800 -3568.2258 -3568.2258 -0.10798709 0.031690588 -0.22896471 -0.12668713 -3568.2258 0 1161900 -3568.2258 -3568.2258 -0.0019763277 0.00065566587 -0.0032250015 -0.0033596475 -3568.2258 0 1162000 -3568.2258 -3568.2258 -2.9501466e-07 -7.3398431e-07 8.6815819e-08 -2.3787548e-07 -3568.2258 0 1162100 -3568.2258 -3568.2258 7.0775898e-07 8.0927235e-08 -1.2557265e-09 2.0436054e-06 -3568.2258 0 1162200 -3568.2258 -3568.2258 3.7179518e-07 5.3313039e-07 1.6951549e-07 4.1273967e-07 -3568.2258 0 1162210 -3568.2258 -3568.2258 5.3381378e-08 9.8978992e-08 3.1840309e-08 2.9324834e-08 -3568.2258 0 Loop time of 1.65797 on 1 procs for 981 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 = -3568.22265055 -3568.22580616 -3568.22580616 Force two-norm initial, final = 4.45228 1.45316e-10 Force max component initial, final = 3.92561 1.04658e-10 Final line search alpha, max atom move = 1 1.04658e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 76.85 Neigh | 0.168 | 0.168 | 0.168 | 0.0 | 10.13 Comm | 0.061469 | 0.061469 | 0.061469 | 0.0 | 3.71 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.06 Other | | 0.1531 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 158 Dangerous builds = 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 : 1162210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162210 -3568.2741 -3568.2741 -270.63092 37.108685 -226.39946 -622.60198 -3568.2741 0 1162300 -3568.2742 -3568.2742 -2.2254631 -5.5087131 -2.8095652 1.6418889 -3568.2742 0 1162400 -3568.2742 -3568.2742 -0.25365158 -0.080671316 -0.56143362 -0.11884982 -3568.2742 0 1162500 -3568.2742 -3568.2742 -0.078737114 -0.053835913 -0.078305576 -0.10406985 -3568.2742 0 1162600 -3568.2742 -3568.2742 0.0017294562 0.031776344 -0.021538236 -0.0050497394 -3568.2742 0 1162700 -3568.2742 -3568.2742 0.0009651999 0.00062189202 0.0013061168 0.00096759088 -3568.2742 0 1162800 -3568.2742 -3568.2742 2.2360129e-07 1.0459853e-06 -2.7628862e-07 -9.8892815e-08 -3568.2742 0 1162900 -3568.2742 -3568.2742 -9.0062847e-08 -4.9692014e-08 -1.8189462e-07 -3.8601908e-08 -3568.2742 0 1162911 -3568.2742 -3568.2742 8.380546e-08 3.6002089e-08 1.3662522e-07 7.8789077e-08 -3568.2742 0 Loop time of 1.10479 on 1 procs for 701 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 = -3568.27407179 -3568.27415402 -3568.27415402 Force two-norm initial, final = 0.724904 1.93157e-10 Force max component initial, final = 0.658316 1.44461e-10 Final line search alpha, max atom move = 1 1.44461e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89784 | 0.89784 | 0.89784 | 0.0 | 81.27 Neigh | 0.057111 | 0.057111 | 0.057111 | 0.0 | 5.17 Comm | 0.039735 | 0.039735 | 0.039735 | 0.0 | 3.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.1092 | | | 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: 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 = 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 : 1162911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162911 -3568.6334 -3568.6334 -1816.0919 1020.287 -1660.5444 -4808.0184 -3568.6334 0 1163000 -3568.6386 -3568.6386 -195.45989 -431.15671 -365.44744 210.22447 -3568.6386 0 1163100 -3568.6388 -3568.6388 -1.4666179 1.7903279 -2.969639 -3.2205426 -3568.6388 0 1163200 -3568.6388 -3568.6388 0.072601588 1.6402311 -1.4685644 0.046138105 -3568.6388 0 1163300 -3568.6388 -3568.6388 0.47115728 0.43225037 0.56473533 0.41648613 -3568.6388 0 1163346 -3568.6388 -3568.6388 -0.0099882346 -0.3142074 0.36275557 -0.078512873 -3568.6388 0 Loop time of 0.818959 on 1 procs for 435 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.63339923 -3568.63875945 -3568.63875945 Force two-norm initial, final = 5.6855 0.000563506 Force max component initial, final = 5.08376 0.000383534 Final line search alpha, max atom move = 1 0.000383534 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55471 | 0.55471 | 0.55471 | 0.0 | 67.73 Neigh | 0.16219 | 0.16219 | 0.16219 | 0.0 | 19.80 Comm | 0.032828 | 0.032828 | 0.032828 | 0.0 | 4.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.06868 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 154 Dangerous builds = 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 : 1163346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163346 -3569.2904 -3569.2904 -3042.1442 2367.2112 -3016.0663 -8477.5776 -3569.2904 0 1163400 -3569.3071 -3569.3071 -141.01393 122.76884 -183.65147 -362.15914 -3569.3071 0 1163500 -3569.308 -3569.308 3.9758033 -0.24809684 -6.916939 19.092446 -3569.308 0 1163600 -3569.308 -3569.308 31.146296 22.415399 35.044317 35.979171 -3569.308 0 1163700 -3569.308 -3569.308 -5.2168644 2.5153846 -1.768529 -16.397449 -3569.308 0 1163800 -3569.308 -3569.308 0.20162621 0.14902662 0.079749358 0.37610266 -3569.308 0 1163900 -3569.308 -3569.308 0.0018053571 0.058454844 0.0055418244 -0.058580597 -3569.308 0 1164000 -3569.308 -3569.308 0.0041346107 0.0059340087 0.0035176918 0.0029521315 -3569.308 0 1164006 -3569.308 -3569.308 0.013132044 0.020321044 0.034467245 -0.015392158 -3569.308 0 Loop time of 1.25799 on 1 procs for 660 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 = -3569.29038463 -3569.30803607 -3569.30803607 Force two-norm initial, final = 10.2042 4.56612e-05 Force max component initial, final = 8.9631 3.64374e-05 Final line search alpha, max atom move = 1 3.64374e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8357 | 0.8357 | 0.8357 | 0.0 | 66.43 Neigh | 0.26909 | 0.26909 | 0.26909 | 0.0 | 21.39 Comm | 0.050678 | 0.050678 | 0.050678 | 0.0 | 4.03 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.1016 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 248 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 : 1164006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164006 -3570.2192 -3570.2192 -4472.2933 2987.2759 -4436.8356 -11967.32 -3570.2192 0 1164100 -3570.2544 -3570.2544 110.75811 136.54466 128.64459 67.085092 -3570.2544 0 1164200 -3570.2545 -3570.2545 -27.453488 15.816927 -23.655379 -74.522012 -3570.2545 0 1164300 -3570.2545 -3570.2545 0.24632868 -0.41849201 3.8202092 -2.6627311 -3570.2545 0 1164400 -3570.2545 -3570.2545 -3.9098213 -3.864754 -0.34359507 -7.5211147 -3570.2545 0 1164500 -3570.2545 -3570.2545 -6.4995526 -11.492839 -2.3344894 -5.671329 -3570.2545 0 1164600 -3570.2545 -3570.2545 -0.019355595 -0.32480342 0.052622947 0.21411368 -3570.2545 0 1164700 -3570.2545 -3570.2545 -0.039211973 -0.081399224 -0.0089022323 -0.027334461 -3570.2545 0 1164800 -3570.2545 -3570.2545 -0.0049424148 -0.00081251214 -0.0091498674 -0.0048648648 -3570.2545 0 1164900 -3570.2545 -3570.2545 -2.9272209e-05 -2.9438186e-05 -3.3601244e-05 -2.4777197e-05 -3570.2545 0 1165000 -3570.2545 -3570.2545 -6.0016286e-07 -3.6762989e-07 -3.512661e-07 -1.0815926e-06 -3570.2545 0 1165013 -3570.2545 -3570.2545 -1.4973892e-07 -2.5411102e-07 -2.7293614e-07 7.7830407e-08 -3570.2545 0 Loop time of 1.74624 on 1 procs for 1007 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 = -3570.21919841 -3570.25451971 -3570.25451971 Force two-norm initial, final = 14.3695 6.85272e-10 Force max component initial, final = 12.6511 2.88488e-10 Final line search alpha, max atom move = 1 2.88488e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 72.48 Neigh | 0.2595 | 0.2595 | 0.2595 | 0.0 | 14.86 Comm | 0.06734 | 0.06734 | 0.06734 | 0.0 | 3.86 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.06 Other | | 0.1524 | | | 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 = 246 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 : 1165013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165013 -3571.3664 -3571.3664 -5328.4769 4123.3176 -5730.0259 -14378.723 -3571.3664 0 1165100 -3571.4187 -3571.4187 618.09014 446.07681 457.32349 950.87011 -3571.4187 0 1165200 -3571.4191 -3571.4191 -67.51732 74.478828 -211.55161 -65.47918 -3571.4191 0 1165300 -3571.4191 -3571.4191 5.1684514 24.501267 -18.117754 9.1218415 -3571.4191 0 1165400 -3571.4191 -3571.4191 0.66765677 1.034426 0.12006788 0.84847643 -3571.4191 0 1165500 -3571.4191 -3571.4191 -0.85182537 -1.1475652 -1.3960899 -0.011820978 -3571.4191 0 1165560 -3571.4191 -3571.4191 -0.064897853 -0.080141091 -0.24277691 0.12822445 -3571.4191 0 Loop time of 1.05124 on 1 procs for 547 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.36636082 -3571.41910968 -3571.41910968 Force two-norm initial, final = 17.5533 0.000410189 Force max component initial, final = 15.1974 0.00025656 Final line search alpha, max atom move = 1 0.00025656 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70355 | 0.70355 | 0.70355 | 0.0 | 66.93 Neigh | 0.21762 | 0.21762 | 0.21762 | 0.0 | 20.70 Comm | 0.04212 | 0.04212 | 0.04212 | 0.0 | 4.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.08725 | | | 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: 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 = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165560 -3572.6347 -3572.6347 -5889.2852 5179.0809 -6986.5592 -15860.377 -3572.6347 0 1165600 -3572.6945 -3572.6945 317.33532 115.55217 1364.9651 -528.5113 -3572.6945 0 1165700 -3572.6984 -3572.6984 5.0724883 -24.366735 33.914804 5.6693956 -3572.6984 0 1165800 -3572.6986 -3572.6986 -40.089398 -24.207158 -19.982225 -76.078812 -3572.6986 0 1165900 -3572.6986 -3572.6986 3.6759183 1.5797623 5.1229948 4.3249979 -3572.6986 0 1166000 -3572.6986 -3572.6986 4.377902 0.039832135 -0.70656361 13.800438 -3572.6986 0 1166100 -3572.6986 -3572.6986 0.3436104 0.17802629 -1.2988547 2.1516596 -3572.6986 0 1166200 -3572.6986 -3572.6986 -0.19806483 -0.19428777 -0.21651347 -0.18339324 -3572.6986 0 1166300 -3572.6986 -3572.6986 -0.015952518 -0.049373922 0.0061625117 -0.0046461442 -3572.6986 0 1166326 -3572.6986 -3572.6986 0.016576401 -0.026481437 -0.00084281685 0.077053456 -3572.6986 0 Loop time of 1.3814 on 1 procs for 766 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 = -3572.63468778 -3572.69864154 -3572.69864154 Force two-norm initial, final = 19.7744 0.000112479 Force max component initial, final = 16.7598 8.14275e-05 Final line search alpha, max atom move = 1 8.14275e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97862 | 0.97862 | 0.97862 | 0.0 | 70.84 Neigh | 0.22919 | 0.22919 | 0.22919 | 0.0 | 16.59 Comm | 0.053655 | 0.053655 | 0.053655 | 0.0 | 3.88 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.1189 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 214 Dangerous builds = 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 : 1166326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166326 -3573.8616 -3573.8616 -5498.6456 6361.0578 -8067.8369 -14789.158 -3573.8616 0 1166400 -3573.9182 -3573.9182 -576.06124 485.16761 382.03709 -2595.3884 -3573.9182 0 1166500 -3573.9196 -3573.9196 16.37551 24.877253 13.366613 10.882664 -3573.9196 0 1166600 -3573.9197 -3573.9197 -17.655354 -21.551754 0.13819133 -31.552501 -3573.9197 0 1166700 -3573.9197 -3573.9197 0.62145976 0.64041513 0.64462004 0.57934411 -3573.9197 0 1166800 -3573.9197 -3573.9197 0.5202263 0.92392448 0.35692791 0.27982652 -3573.9197 0 1166900 -3573.9197 -3573.9197 0.69464194 0.37215504 0.18763177 1.524139 -3573.9197 0 1167000 -3573.9197 -3573.9197 -0.24475573 -0.35749832 -0.37819419 0.0014253148 -3573.9197 0 1167031 -3573.9197 -3573.9197 -0.19285111 -0.26233982 -0.22190209 -0.094311409 -3573.9197 0 Loop time of 1.2196 on 1 procs for 705 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 = -3573.86157193 -3573.91968836 -3573.91968836 Force two-norm initial, final = 19.6286 0.00049356 Force max component initial, final = 15.624 0.000277032 Final line search alpha, max atom move = 1 0.000277032 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86794 | 0.86794 | 0.86794 | 0.0 | 71.17 Neigh | 0.19923 | 0.19923 | 0.19923 | 0.0 | 16.34 Comm | 0.04759 | 0.04759 | 0.04759 | 0.0 | 3.90 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.06 Other | | 0.104 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1167031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167031 -3574.7851 -3574.7851 -4054.0785 7563.3171 -8774.2284 -10951.324 -3574.7851 0 1167100 -3574.8173 -3574.8173 121.70793 167.91505 120.52019 76.688554 -3574.8173 0 1167200 -3574.8182 -3574.8182 -32.072076 -47.18656 -38.402897 -10.62677 -3574.8182 0 1167300 -3574.8182 -3574.8182 2.3698786 0.8709929 15.801027 -9.5623837 -3574.8182 0 1167400 -3574.8182 -3574.8182 2.7936915 1.4601532 2.2457796 4.6751416 -3574.8182 0 1167500 -3574.8182 -3574.8182 0.10906145 0.13095687 0.10829364 0.087933836 -3574.8182 0 1167600 -3574.8182 -3574.8182 0.11754956 0.17995097 0.054526264 0.11817143 -3574.8182 0 1167700 -3574.8182 -3574.8182 0.017518187 -0.0048677836 0.036168572 0.021253773 -3574.8182 0 1167800 -3574.8182 -3574.8182 -5.3503806e-05 -6.4467632e-05 -2.6076281e-05 -6.9967506e-05 -3574.8182 0 1167900 -3574.8182 -3574.8182 1.6749979e-07 7.5920089e-07 4.1322012e-08 -2.9802355e-07 -3574.8182 0 1167955 -3574.8182 -3574.8182 1.5439416e-07 6.1732268e-07 2.4754723e-07 -4.0168742e-07 -3574.8182 0 Loop time of 1.66337 on 1 procs for 924 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 = -3574.78509725 -3574.81818811 -3574.81818811 Force two-norm initial, final = 17.2192 8.63257e-10 Force max component initial, final = 11.567 6.51762e-10 Final line search alpha, max atom move = 1 6.51762e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 72.81 Neigh | 0.23536 | 0.23536 | 0.23536 | 0.0 | 14.15 Comm | 0.064427 | 0.064427 | 0.064427 | 0.0 | 3.87 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1513 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1167955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167955 -3575.0705 -3575.0705 -1144.427 8675.859 -8863.6463 -3245.4938 -3575.0705 0 1168000 -3575.0754 -3575.0754 21.775025 41.781859 -24.370259 47.913474 -3575.0754 0 1168100 -3575.0756 -3575.0756 -15.401868 20.955637 -48.9399 -18.22134 -3575.0756 0 1168200 -3575.0756 -3575.0756 -1.4062392 -2.3487635 -4.7178205 2.8478665 -3575.0756 0 1168300 -3575.0756 -3575.0756 0.72507104 2.0368472 0.13741785 0.00094809691 -3575.0756 0 1168400 -3575.0756 -3575.0756 -0.98716213 -1.11627 -1.1069807 -0.73823568 -3575.0756 0 1168500 -3575.0756 -3575.0756 0.038611242 0.018984366 0.23929445 -0.14244509 -3575.0756 0 1168571 -3575.0756 -3575.0756 -0.86599126 -1.178276 -0.3917006 -1.0279972 -3575.0756 0 Loop time of 1.0264 on 1 procs for 616 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 = -3575.0705125 -3575.07557643 -3575.07557643 Force two-norm initial, final = 13.5819 0.00184629 Force max component initial, final = 9.36048 0.00124394 Final line search alpha, max atom move = 1 0.00124394 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75715 | 0.75715 | 0.75715 | 0.0 | 73.77 Neigh | 0.13804 | 0.13804 | 0.13804 | 0.0 | 13.45 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 3.86 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.06 Other | | 0.09083 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1168571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168571 -3574.4064 -3574.4064 3148.4401 9289.6358 -8152.0215 8307.7061 -3574.4064 0 1168600 -3574.4237 -3574.4237 65.821116 -631.31955 1002.413 -173.63012 -3574.4237 0 1168700 -3574.4252 -3574.4252 13.849745 37.882596 -7.2381049 10.904744 -3574.4252 0 1168800 -3574.4252 -3574.4252 -7.7385051 -2.2590755 4.0423946 -24.998834 -3574.4252 0 1168900 -3574.4252 -3574.4252 0.06780874 -0.0020133989 -0.15479231 0.36023193 -3574.4252 0 1168985 -3574.4252 -3574.4252 -0.080783954 0.12014489 -0.055503591 -0.30699317 -3574.4252 0 Loop time of 0.842314 on 1 procs for 414 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 = -3574.40639187 -3574.42520299 -3574.42520299 Force two-norm initial, final = 15.9653 0.000482263 Force max component initial, final = 9.80992 0.000324176 Final line search alpha, max atom move = 1 0.000324176 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53766 | 0.53766 | 0.53766 | 0.0 | 63.83 Neigh | 0.20047 | 0.20047 | 0.20047 | 0.0 | 23.80 Comm | 0.035893 | 0.035893 | 0.035893 | 0.0 | 4.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.05 Other | | 0.06777 | | | 8.05 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: 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 = 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 : 1168985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168985 -3572.6909 -3572.6909 8031.9276 8918.8867 -6749.0545 21925.95 -3572.6909 0 1169000 -3572.7862 -3572.7862 3840.5839 5037.5821 6541.2184 -57.048898 -3572.7862 0 1169100 -3572.8021 -3572.8021 -125.57471 -538.47333 -214.67052 376.41973 -3572.8021 0 1169200 -3572.8022 -3572.8022 99.657361 119.65006 98.305537 81.016489 -3572.8022 0 1169300 -3572.8022 -3572.8022 0.64403356 3.8030082 1.0907811 -2.9616887 -3572.8022 0 1169400 -3572.8022 -3572.8022 0.95384112 0.52594748 1.3799314 0.95564445 -3572.8022 0 1169500 -3572.8022 -3572.8022 -0.52825139 -0.80748946 -0.46049535 -0.31676937 -3572.8022 0 1169600 -3572.8022 -3572.8022 0.13601002 0.32426486 -0.32778379 0.411549 -3572.8022 0 1169700 -3572.8022 -3572.8022 -0.050587402 -0.024508113 -0.17573734 0.048483241 -3572.8022 0 1169800 -3572.8022 -3572.8022 -0.0093696781 -0.033651395 0.0067086233 -0.0011662623 -3572.8022 0 1169900 -3572.8022 -3572.8022 -0.042103171 -0.045422874 -0.040739983 -0.040146657 -3572.8022 0 1170000 -3572.8022 -3572.8022 -0.0067589353 -0.011405454 -0.019147979 0.010276627 -3572.8022 0 1170100 -3572.8022 -3572.8022 0.0054999571 0.0039701912 0.0066329757 0.0058967045 -3572.8022 0 1170187 -3572.8022 -3572.8022 -4.1357405e-05 -0.0001434951 0.00036169032 -0.00034226743 -3572.8022 0 Loop time of 1.99485 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.69092945 -3572.80222726 -3572.80222726 Force two-norm initial, final = 26.9852 6.81845e-07 Force max component initial, final = 23.1566 3.82175e-07 Final line search alpha, max atom move = 1 3.82175e-07 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 75.52 Neigh | 0.22952 | 0.22952 | 0.22952 | 0.0 | 11.51 Comm | 0.075187 | 0.075187 | 0.075187 | 0.0 | 3.77 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.06 Other | | 0.1822 | | | 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: 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 = 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 : 1170187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170187 -3570.1428 -3570.1428 12473.648 7670.1586 -4899.7887 34650.575 -3570.1428 0 1170200 -3570.3492 -3570.3492 1446.2717 2046.4374 1414.5179 877.85968 -3570.3492 0 1170300 -3570.3968 -3570.3968 106.28776 82.333193 135.7844 100.74568 -3570.3968 0 1170400 -3570.3983 -3570.3983 -81.488726 2.8690644 -20.85548 -226.47976 -3570.3983 0 1170500 -3570.3984 -3570.3984 24.018504 64.290254 37.18659 -29.421334 -3570.3984 0 1170600 -3570.3984 -3570.3984 0.3116682 0.00052198144 1.0050505 -0.070567852 -3570.3984 0 1170700 -3570.3984 -3570.3984 0.091870573 -0.1304322 -0.27005346 0.67609738 -3570.3984 0 1170800 -3570.3984 -3570.3984 0.12072439 -0.28723416 0.47328986 0.17611747 -3570.3984 0 1170900 -3570.3984 -3570.3984 -0.012082175 0.00093299576 0.0096490539 -0.046828573 -3570.3984 0 1171000 -3570.3984 -3570.3984 0.007025285 -0.0042412772 0.0077477683 0.017569364 -3570.3984 0 1171100 -3570.3984 -3570.3984 -0.0019165182 -0.0041687194 -0.0022326989 0.00065186381 -3570.3984 0 1171200 -3570.3984 -3570.3984 -0.022602692 -0.030534525 -0.016008438 -0.021265113 -3570.3984 0 1171300 -3570.3984 -3570.3984 -3.2098979e-05 -4.1248404e-05 -3.5549194e-05 -1.949934e-05 -3570.3984 0 1171400 -3570.3984 -3570.3984 -5.3862543e-07 -1.2324793e-06 -2.5727854e-07 -1.2611844e-07 -3570.3984 0 1171455 -3570.3984 -3570.3984 -3.2445035e-07 -2.8071574e-07 -3.3868787e-07 -3.5394746e-07 -3570.3984 0 Loop time of 2.12872 on 1 procs for 1268 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 = -3570.14278161 -3570.39836884 -3570.39836884 Force two-norm initial, final = 39.4868 6.85656e-10 Force max component initial, final = 36.6059 3.73877e-10 Final line search alpha, max atom move = 1 3.73877e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5996 | 1.5996 | 1.5996 | 0.0 | 75.14 Neigh | 0.2518 | 0.2518 | 0.2518 | 0.0 | 11.83 Comm | 0.080696 | 0.080696 | 0.080696 | 0.0 | 3.79 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.06 Other | | 0.1951 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 242 Dangerous builds = 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 : 1171455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171455 -3567.1722 -3567.1722 15225.657 5575.5876 -3195.9394 43297.324 -3567.1722 0 1171500 -3567.5277 -3567.5277 455.7014 7615.1492 -10614.053 4366.0076 -3567.5277 0 1171600 -3567.5482 -3567.5482 -144.37739 -248.70373 28.750389 -213.17883 -3567.5482 0 1171700 -3567.5485 -3567.5485 -20.794309 -21.231835 14.60539 -55.756483 -3567.5485 0 1171800 -3567.5485 -3567.5485 17.658818 24.109406 51.951864 -23.084814 -3567.5485 0 1171900 -3567.5485 -3567.5485 9.97278 19.919368 21.329699 -11.330727 -3567.5485 0 1172000 -3567.5485 -3567.5485 2.272831 2.2820951 0.15685613 4.3795418 -3567.5485 0 1172100 -3567.5485 -3567.5485 0.053152291 0.072614524 0.046314262 0.040528087 -3567.5485 0 1172143 -3567.5485 -3567.5485 -0.0013101093 0.0027508458 -0.010829105 0.0041479317 -3567.5485 0 Loop time of 1.35949 on 1 procs for 688 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 = -3567.17224332 -3567.54853804 -3567.54853804 Force two-norm initial, final = 48.2932 1.57394e-05 Force max component initial, final = 45.7611 1.14521e-05 Final line search alpha, max atom move = 1 1.14521e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85673 | 0.85673 | 0.85673 | 0.0 | 63.02 Neigh | 0.34011 | 0.34011 | 0.34011 | 0.0 | 25.02 Comm | 0.056353 | 0.056353 | 0.056353 | 0.0 | 4.15 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1054 | | | 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: 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 = 328 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172143 -3564.1464 -3564.1464 16123.507 3459.1243 -1906.1147 46817.513 -3564.1464 0 1172200 -3564.5636 -3564.5636 -177.99965 -201.13856 -200.04276 -132.81762 -3564.5636 0 1172300 -3564.5737 -3564.5737 130.41997 532.46587 -219.68571 78.479764 -3564.5737 0 1172400 -3564.5737 -3564.5737 -9.7290413 -20.974422 -2.7520302 -5.4606719 -3564.5737 0 1172500 -3564.5738 -3564.5738 -2.0817995 -6.0417124 0.015880235 -0.21956625 -3564.5738 0 1172600 -3564.5738 -3564.5738 -4.7275945 -5.8990206 -1.1542378 -7.129525 -3564.5738 0 1172700 -3564.5738 -3564.5738 0.7323153 2.3402273 -0.28337426 0.14009285 -3564.5738 0 1172800 -3564.5738 -3564.5738 0.31558485 0.23316286 0.33849608 0.37509559 -3564.5738 0 1172900 -3564.5738 -3564.5738 -0.006003309 -0.0063273008 -0.0055928959 -0.0060897302 -3564.5738 0 1173000 -3564.5738 -3564.5738 4.8869095e-06 -1.3537337e-06 -4.7003392e-06 2.0714801e-05 -3564.5738 0 1173059 -3564.5738 -3564.5738 7.7962934e-08 8.0828321e-08 9.4827252e-08 5.8233228e-08 -3564.5738 0 Loop time of 1.62118 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.14643838 -3564.57378573 -3564.57378573 Force two-norm initial, final = 51.8517 2.07771e-10 Force max component initial, final = 49.5092 1.00339e-10 Final line search alpha, max atom move = 1 1.00339e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 69.05 Neigh | 0.30114 | 0.30114 | 0.30114 | 0.0 | 18.58 Comm | 0.064368 | 0.064368 | 0.064368 | 0.0 | 3.97 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.1351 | | | 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: 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 = 296 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 : 1173059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173059 -3561.2893 -3561.2893 15596.579 1195.4762 -1002.1797 46596.441 -3561.2893 0 1173100 -3561.6848 -3561.6848 955.4128 2347.997 3269.7016 -2751.4603 -3561.6848 0 1173200 -3561.7034 -3561.7034 -138.88468 -525.85956 51.839021 57.366508 -3561.7034 0 1173300 -3561.7039 -3561.7039 -24.95203 1.4615813 -13.447757 -62.869914 -3561.7039 0 1173400 -3561.704 -3561.704 -13.185734 -34.048569 -29.882146 24.373511 -3561.704 0 1173500 -3561.704 -3561.704 0.66580588 -2.6186991 2.0375012 2.5786156 -3561.704 0 1173588 -3561.704 -3561.704 -0.17757577 -0.92130885 1.1737333 -0.78515171 -3561.704 0 Loop time of 1.13659 on 1 procs for 529 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 = -3561.28934674 -3561.70398452 -3561.70398452 Force two-norm initial, final = 51.4313 0.0020199 Force max component initial, final = 49.3059 0.00124269 Final line search alpha, max atom move = 1 0.00124269 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65471 | 0.65471 | 0.65471 | 0.0 | 57.60 Neigh | 0.34909 | 0.34909 | 0.34909 | 0.0 | 30.71 Comm | 0.049642 | 0.049642 | 0.049642 | 0.0 | 4.37 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.08249 | | | 7.26 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: 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 = 333 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173588 -3558.7078 -3558.7078 14470.272 2.0789902 -438.31127 43847.05 -3558.7078 0 1173600 -3559.003 -3559.003 874.75151 1175.9051 1906.1347 -457.78521 -3559.003 0 1173700 -3559.0692 -3559.0692 -160.64304 69.161147 -160.51804 -390.57223 -3559.0692 0 1173800 -3559.0708 -3559.0708 -82.142433 -28.605699 -158.69146 -59.130139 -3559.0708 0 1173900 -3559.0709 -3559.0709 -51.18266 -86.768386 -84.713024 17.933429 -3559.0709 0 1174000 -3559.0709 -3559.0709 -11.41644 -22.090102 8.1662794 -20.325498 -3559.0709 0 1174100 -3559.0709 -3559.0709 -3.9203754 -8.6614047 -2.3476526 -0.75206884 -3559.0709 0 1174200 -3559.0709 -3559.0709 0.48744012 0.46836348 0.35536431 0.63859256 -3559.0709 0 1174300 -3559.0709 -3559.0709 0.0059091853 -0.0078594315 0.059666864 -0.034079877 -3559.0709 0 1174316 -3559.0709 -3559.0709 -0.0020635745 0.066030565 -0.02999779 -0.042223499 -3559.0709 0 Loop time of 1.40203 on 1 procs for 728 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 = -3558.70782236 -3559.07091172 -3559.07091172 Force two-norm initial, final = 48.3453 0.000119552 Force max component initial, final = 46.4257 6.99634e-05 Final line search alpha, max atom move = 1 6.99634e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90334 | 0.90334 | 0.90334 | 0.0 | 64.43 Neigh | 0.328 | 0.328 | 0.328 | 0.0 | 23.39 Comm | 0.058058 | 0.058058 | 0.058058 | 0.0 | 4.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.06 Other | | 0.1117 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 318 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 : 1174316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174316 -3556.4379 -3556.4379 12969.721 -800.26869 -118.81966 39828.253 -3556.4379 0 1174400 -3556.7323 -3556.7323 -314.13777 639.94796 -1150.9468 -431.41449 -3556.7323 0 1174500 -3556.7359 -3556.7359 2.2066476 20.335773 -3.6302717 -10.085558 -3556.7359 0 1174600 -3556.736 -3556.736 -1.5186709 2.3044635 -18.447717 11.587241 -3556.736 0 1174700 -3556.736 -3556.736 -18.303055 -25.918787 -25.629382 -3.3609952 -3556.736 0 1174800 -3556.736 -3556.736 -9.8131732 -13.913578 -0.27925727 -15.246685 -3556.736 0 1174900 -3556.736 -3556.736 0.76612039 0.13926728 1.0380375 1.1210564 -3556.736 0 1175000 -3556.736 -3556.736 0.15105007 -0.21870057 0.25521944 0.41663134 -3556.736 0 1175100 -3556.736 -3556.736 0.00087329913 0.00134542 0.00042521226 0.00084926516 -3556.736 0 1175200 -3556.736 -3556.736 -1.0779543e-08 -8.1491204e-08 2.0328777e-08 2.8823796e-08 -3556.736 0 1175233 -3556.736 -3556.736 -1.3678475e-07 -3.1752394e-07 -3.4410501e-08 -5.8419804e-08 -3556.736 0 Loop time of 1.71191 on 1 procs for 917 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 = -3556.43792098 -3556.73597763 -3556.73597763 Force two-norm initial, final = 43.8844 3.68102e-10 Force max component initial, final = 42.1961 3.3662e-10 Final line search alpha, max atom move = 1 3.3662e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 67.58 Neigh | 0.34306 | 0.34306 | 0.34306 | 0.0 | 20.04 Comm | 0.068536 | 0.068536 | 0.068536 | 0.0 | 4.00 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.05 Other | | 0.1423 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 321 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175233 -3557.0004 -3557.0004 -1318.6096 -308.34578 475.07768 -4122.5608 -3557.0004 0 1175300 -3557.0041 -3557.0041 -46.240264 -3.1274924 -121.48281 -14.110491 -3557.0041 0 1175400 -3557.0041 -3557.0041 -12.014889 -7.9281515 -18.271654 -9.8448622 -3557.0041 0 1175500 -3557.0041 -3557.0041 1.1084003 1.0613781 0.95923506 1.3045877 -3557.0041 0 1175600 -3557.0041 -3557.0041 0.5506312 -0.54333434 0.585369 1.6098589 -3557.0041 0 1175700 -3557.0041 -3557.0041 0.049723716 0.054306634 0.16435849 -0.069493971 -3557.0041 0 1175800 -3557.0041 -3557.0041 0.00035860116 4.3228843e-05 0.00091382672 0.00011874791 -3557.0041 0 1175900 -3557.0041 -3557.0041 8.0197803e-06 3.9438836e-05 -6.8531473e-06 -8.5263483e-06 -3557.0041 0 1175974 -3557.0041 -3557.0041 2.7497783e-07 3.7560986e-07 3.5331259e-07 9.6011035e-08 -3557.0041 0 Loop time of 1.27818 on 1 procs for 741 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 = -3557.00041415 -3557.00414746 -3557.00414746 Force two-norm initial, final = 4.57944 8.18823e-10 Force max component initial, final = 4.37014 3.98142e-10 Final line search alpha, max atom move = 1 3.98142e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94504 | 0.94504 | 0.94504 | 0.0 | 73.94 Neigh | 0.16718 | 0.16718 | 0.16718 | 0.0 | 13.08 Comm | 0.048869 | 0.048869 | 0.048869 | 0.0 | 3.82 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.1162 | | | 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: 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 = 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 : 1175974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175974 -3554.759 -3554.759 11203.127 -1374.2182 69.688773 34913.91 -3554.759 0 1176000 -3554.9671 -3554.9671 210.85471 1272.1003 -115.01109 -524.52513 -3554.9671 0 1176100 -3554.9876 -3554.9876 -81.87188 -124.20335 -12.309165 -109.10312 -3554.9876 0 1176200 -3554.9881 -3554.9881 24.252859 11.60846 -6.3653282 67.515444 -3554.9881 0 1176300 -3554.9881 -3554.9881 -48.472312 -28.856064 -102.3019 -14.258971 -3554.9881 0 1176400 -3554.9881 -3554.9881 -1.9631409 2.9102077 -3.270398 -5.5292325 -3554.9881 0 1176500 -3554.9881 -3554.9881 0.21997533 -0.66832668 -0.9163962 2.2446489 -3554.9881 0 1176600 -3554.9881 -3554.9881 -0.12605933 0.33885939 -0.13657902 -0.58045836 -3554.9881 0 1176700 -3554.9881 -3554.9881 -0.15124332 0.12564885 -0.49892411 -0.080454701 -3554.9881 0 1176800 -3554.9881 -3554.9881 0.16534239 0.16949817 0.28917634 0.037352663 -3554.9881 0 1176900 -3554.9881 -3554.9881 0.042680384 0.053974391 0.022160334 0.051906428 -3554.9881 0 1177000 -3554.9881 -3554.9881 0.020503765 0.016200644 0.030285865 0.015024787 -3554.9881 0 1177023 -3554.9881 -3554.9881 -0.0029134965 -0.0068370395 -0.0012321603 -0.00067128962 -3554.9881 0 Loop time of 1.8008 on 1 procs for 1049 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 = -3554.75898798 -3554.98811645 -3554.98811645 Force two-norm initial, final = 38.4664 1.16555e-05 Force max component initial, final = 37.0082 7.25131e-06 Final line search alpha, max atom move = 1 7.25131e-06 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 74.15 Neigh | 0.23121 | 0.23121 | 0.23121 | 0.0 | 12.84 Comm | 0.069084 | 0.069084 | 0.069084 | 0.0 | 3.84 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.06 Other | | 0.1638 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1177023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177023 -3553.1152 -3553.1152 9419.3471 -1687.2835 191.02298 29754.302 -3553.1152 0 1177100 -3553.2815 -3553.2815 1529.5225 1798.6974 532.03808 2257.8319 -3553.2815 0 1177200 -3553.2836 -3553.2836 6.5887065 127.23576 -51.088843 -56.380798 -3553.2836 0 1177300 -3553.2836 -3553.2836 5.6562576 10.679864 0.96785036 5.3210583 -3553.2836 0 1177400 -3553.2836 -3553.2836 -2.2527133 10.347764 -40.938778 23.832874 -3553.2836 0 1177500 -3553.2836 -3553.2836 0.23286148 -0.81081428 0.3516849 1.1577138 -3553.2836 0 1177600 -3553.2836 -3553.2836 1.1491287 1.7146968 1.774951 -0.042261875 -3553.2836 0 1177700 -3553.2836 -3553.2836 -0.25375088 -0.75263821 0.044033713 -0.052648139 -3553.2836 0 1177800 -3553.2836 -3553.2836 -3.1997622e-05 4.719417e-05 -0.00022192666 7.8739623e-05 -3553.2836 0 1177900 -3553.2836 -3553.2836 -1.3073445e-07 -4.8628244e-07 -1.9645642e-08 1.1372475e-07 -3553.2836 0 1177981 -3553.2836 -3553.2836 -5.1875374e-08 1.6484405e-07 -1.3226903e-07 -1.8820114e-07 -3553.2836 0 Loop time of 1.62113 on 1 procs for 958 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.11524718 -3553.28361729 -3553.28361729 Force two-norm initial, final = 32.8012 3.09291e-10 Force max component initial, final = 31.5551 1.99591e-10 Final line search alpha, max atom move = 1 1.99591e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 73.16 Neigh | 0.22991 | 0.22991 | 0.22991 | 0.0 | 14.18 Comm | 0.062043 | 0.062043 | 0.062043 | 0.0 | 3.83 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.1419 | | | 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: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 224 Dangerous builds = 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 : 1177981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177981 -3551.7628 -3551.7628 7628.7331 -1812.17 91.483448 24606.886 -3551.7628 0 1178000 -3551.8658 -3551.8658 3251.3281 3472.7396 -1036.8394 7318.0842 -3551.8658 0 1178100 -3551.8792 -3551.8792 57.691059 339.51155 -162.26873 -4.1696415 -3551.8792 0 1178200 -3551.8796 -3551.8796 21.685605 0.72212264 29.60395 34.730743 -3551.8796 0 1178300 -3551.8796 -3551.8796 -1.125369 -3.4369653 -6.2263299 6.2871883 -3551.8796 0 1178400 -3551.8796 -3551.8796 -11.671189 -20.462102 10.691367 -25.242831 -3551.8796 0 1178500 -3551.8796 -3551.8796 -0.70045495 -0.75778151 -1.5228956 0.17931227 -3551.8796 0 1178600 -3551.8796 -3551.8796 -0.019423415 0.13244272 -1.9118606 1.7211476 -3551.8796 0 1178700 -3551.8796 -3551.8796 -0.010945108 0.013602911 -0.033709248 -0.012728986 -3551.8796 0 1178800 -3551.8796 -3551.8796 0.0089990866 0.003058577 0.011654623 0.01228406 -3551.8796 0 1178900 -3551.8796 -3551.8796 0.00012081895 -0.0002553344 0.00018013498 0.00043765627 -3551.8796 0 1179000 -3551.8796 -3551.8796 8.2800741e-06 9.5346392e-06 4.3069202e-06 1.0998663e-05 -3551.8796 0 1179100 -3551.8796 -3551.8796 -3.6838363e-07 -3.063929e-07 -7.3810617e-07 -6.0651826e-08 -3551.8796 0 1179121 -3551.8796 -3551.8796 -2.1534489e-08 1.1074133e-07 -9.0829682e-08 -8.4515116e-08 -3551.8796 0 Loop time of 1.97949 on 1 procs for 1140 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 = -3551.76283311 -3551.87960956 -3551.87960956 Force two-norm initial, final = 27.1491 1.7926e-10 Force max component initial, final = 26.1077 1.17545e-10 Final line search alpha, max atom move = 1 1.17545e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 72.66 Neigh | 0.28716 | 0.28716 | 0.28716 | 0.0 | 14.51 Comm | 0.076815 | 0.076815 | 0.076815 | 0.0 | 3.88 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.06 Other | | 0.1757 | | | 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: 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 = 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 : 1179121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179121 -3550.6867 -3550.6867 6051.0365 -1602.9728 110.39486 19645.687 -3550.6867 0 1179200 -3550.7602 -3550.7602 407.85262 688.10531 402.93405 132.5185 -3550.7602 0 1179300 -3550.7621 -3550.7621 -152.0747 -217.99008 -260.53907 22.305043 -3550.7621 0 1179400 -3550.7621 -3550.7621 -12.557905 0.31981003 -14.484159 -23.509366 -3550.7621 0 1179500 -3550.7621 -3550.7621 19.978537 23.637493 27.731478 8.56664 -3550.7621 0 1179600 -3550.7621 -3550.7621 0.12182139 0.10687697 0.59415515 -0.33556794 -3550.7621 0 1179700 -3550.7621 -3550.7621 -0.1986931 -0.25786175 0.016940659 -0.35515822 -3550.7621 0 1179800 -3550.7621 -3550.7621 -0.12919656 -0.15626332 -0.22330421 -0.0080221512 -3550.7621 0 1179900 -3550.7621 -3550.7621 0.017687082 0.034580372 0.012453499 0.0060273754 -3550.7621 0 1179959 -3550.7621 -3550.7621 0.0002983977 0.0010358605 0.00043059273 -0.00057126019 -3550.7621 0 Loop time of 1.49457 on 1 procs for 838 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 = -3550.68674401 -3550.76209824 -3550.76209824 Force two-norm initial, final = 21.683 2.88696e-06 Force max component initial, final = 20.8517 1.09982e-06 Final line search alpha, max atom move = 1 1.09982e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 69.80 Neigh | 0.26612 | 0.26612 | 0.26612 | 0.0 | 17.81 Comm | 0.058512 | 0.058512 | 0.058512 | 0.0 | 3.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.1257 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 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 : 1179959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179959 -3549.873 -3549.873 4530.0831 -1341.386 140.44956 14791.186 -3549.873 0 1180000 -3549.9139 -3549.9139 -762.91256 -526.48107 -694.27669 -1067.9799 -3549.9139 0 1180100 -3549.9166 -3549.9166 -67.664082 -130.54571 73.896967 -146.34351 -3549.9166 0 1180200 -3549.9166 -3549.9166 12.486102 15.036804 20.177458 2.244045 -3549.9166 0 1180300 -3549.9166 -3549.9166 12.758097 35.439784 -9.5366845 12.371192 -3549.9166 0 1180400 -3549.9166 -3549.9166 0.96089868 -6.5023594 -0.79035623 10.175412 -3549.9166 0 1180500 -3549.9166 -3549.9166 -1.6987731 -1.6283458 0.44802704 -3.9160006 -3549.9166 0 1180600 -3549.9166 -3549.9166 -0.32158542 -0.40973488 -0.7455755 0.19055411 -3549.9166 0 1180700 -3549.9166 -3549.9166 -1.2929197 -1.6937461 -0.48770099 -1.6973119 -3549.9166 0 1180800 -3549.9166 -3549.9166 -0.0046244517 -0.0044436882 -0.011701759 0.0022720924 -3549.9166 0 1180878 -3549.9166 -3549.9166 -6.2825267e-05 -9.0777556e-05 -0.00045705452 0.00035935627 -3549.9166 0 Loop time of 1.59871 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.87300434 -3549.91662328 -3549.91662328 Force two-norm initial, final = 16.339 6.26933e-07 Force max component initial, final = 15.704 4.85363e-07 Final line search alpha, max atom move = 1 4.85363e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 72.60 Neigh | 0.23465 | 0.23465 | 0.23465 | 0.0 | 14.68 Comm | 0.061492 | 0.061492 | 0.061492 | 0.0 | 3.85 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1408 | | | 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: 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 = 221 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180878 -3549.3099 -3549.3099 3114.8102 -957.60608 51.345372 10250.691 -3549.3099 0 1180900 -3549.3285 -3549.3285 1287.2012 538.95859 172.98537 3149.6595 -3549.3285 0 1181000 -3549.3308 -3549.3308 13.157999 147.89344 -89.44168 -18.977762 -3549.3308 0 1181100 -3549.331 -3549.331 -20.676754 -16.484211 10.712921 -56.258973 -3549.331 0 1181200 -3549.331 -3549.331 -5.1901716 -5.427867 0.77177758 -10.914425 -3549.331 0 1181300 -3549.331 -3549.331 -6.2180302 -5.1914944 -5.3620457 -8.1005504 -3549.331 0 1181400 -3549.331 -3549.331 -0.029030398 -0.042499825 -0.06086225 0.01627088 -3549.331 0 1181500 -3549.331 -3549.331 0.0075379193 0.019797218 -0.070260078 0.073076617 -3549.331 0 1181600 -3549.331 -3549.331 0.00022010618 0.00020750338 0.00025428933 0.00019852583 -3549.331 0 1181700 -3549.331 -3549.331 -3.3726316e-07 -3.1267509e-09 -1.1192151e-06 1.105524e-07 -3549.331 0 1181737 -3549.331 -3549.331 -3.1346216e-07 -5.3328768e-07 -1.5119806e-07 -2.5590073e-07 -3549.331 0 Loop time of 1.484 on 1 procs for 859 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.30989961 -3549.33102775 -3549.33102775 Force two-norm initial, final = 11.3206 8.34967e-10 Force max component initial, final = 10.8859 5.66432e-10 Final line search alpha, max atom move = 1 5.66432e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 73.07 Neigh | 0.20973 | 0.20973 | 0.20973 | 0.0 | 14.13 Comm | 0.056872 | 0.056872 | 0.056872 | 0.0 | 3.83 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.06 Other | | 0.1319 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 195 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181737 -3548.9898 -3548.9898 1819.5721 -555.24058 174.87567 5839.0812 -3548.9898 0 1181800 -3548.9965 -3548.9965 -109.87308 -442.75456 -6.8357979 119.97112 -3548.9965 0 1181900 -3548.9967 -3548.9967 -7.9524371 -97.136171 46.32862 26.95024 -3548.9967 0 1182000 -3548.9967 -3548.9967 19.571115 24.678224 12.116046 21.919075 -3548.9967 0 1182100 -3548.9967 -3548.9967 0.22675047 0.2039694 -0.30682118 0.78310319 -3548.9967 0 1182200 -3548.9967 -3548.9967 -0.71162537 -0.9127797 -0.73870683 -0.48338958 -3548.9967 0 1182300 -3548.9967 -3548.9967 -0.13572408 0.31433988 -0.27854476 -0.44296736 -3548.9967 0 1182400 -3548.9967 -3548.9967 -0.052299004 -0.19277788 -0.075248266 0.11112913 -3548.9967 0 1182500 -3548.9967 -3548.9967 0.029974436 -0.24975124 0.1976847 0.14198985 -3548.9967 0 1182504 -3548.9967 -3548.9967 0.086122675 0.3191656 -0.087489891 0.026692313 -3548.9967 0 Loop time of 1.33458 on 1 procs for 767 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 = -3548.98978303 -3548.99673007 -3548.99673007 Force two-norm initial, final = 6.45023 0.000353922 Force max component initial, final = 6.20191 0.000339034 Final line search alpha, max atom move = 1 0.000339034 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96732 | 0.96732 | 0.96732 | 0.0 | 72.48 Neigh | 0.19598 | 0.19598 | 0.19598 | 0.0 | 14.68 Comm | 0.051991 | 0.051991 | 0.051991 | 0.0 | 3.90 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.1183 | | | 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: 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 = 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 : 1182504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182504 -3548.909 -3548.909 575.32496 120.11004 5.5356386 1600.3292 -3548.909 0 1182600 -3548.9095 -3548.9095 -21.689724 -16.991994 -30.446601 -17.630578 -3548.9095 0 1182700 -3548.9095 -3548.9095 -3.7731267 -7.8276777 1.8323966 -5.3240989 -3548.9095 0 1182800 -3548.9095 -3548.9095 -0.017006626 -1.0039238 -0.60097796 1.5538819 -3548.9095 0 1182900 -3548.9095 -3548.9095 0.16774728 0.12325604 0.058932946 0.32105286 -3548.9095 0 1183000 -3548.9095 -3548.9095 0.1864602 -0.035038026 0.45031418 0.14410443 -3548.9095 0 1183100 -3548.9095 -3548.9095 0.18721422 0.13113554 0.07726729 0.35323982 -3548.9095 0 1183200 -3548.9095 -3548.9095 0.023861607 0.030573527 0.0081219814 0.032889312 -3548.9095 0 1183300 -3548.9095 -3548.9095 -0.010401195 -0.0096158852 -0.0074973272 -0.014090371 -3548.9095 0 1183400 -3548.9095 -3548.9095 -4.5445365e-05 3.4034185e-05 -6.5105483e-05 -0.0001052648 -3548.9095 0 1183458 -3548.9095 -3548.9095 1.0513174e-07 6.9183903e-07 5.4683952e-07 -9.2328332e-07 -3548.9095 0 Loop time of 1.4868 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.90900343 -3548.90951298 -3548.90951298 Force two-norm initial, final = 1.76035 1.54788e-09 Force max component initial, final = 1.69994 9.80754e-10 Final line search alpha, max atom move = 1 9.80754e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 81.69 Neigh | 0.076346 | 0.076346 | 0.076346 | 0.0 | 5.13 Comm | 0.052322 | 0.052322 | 0.052322 | 0.0 | 3.52 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.07 Other | | 0.1424 | | | 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 68 Dangerous builds = 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 : 1183458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183458 -3549.0651 -3549.0651 -736.35874 288.3569 38.028539 -2535.4617 -3549.0651 0 1183500 -3549.0665 -3549.0665 -19.445213 10.13588 33.555084 -102.0266 -3549.0665 0 1183600 -3549.0666 -3549.0666 3.6617932 7.0862611 0.94292822 2.9561903 -3549.0666 0 1183700 -3549.0666 -3549.0666 0.59977673 0.75986686 0.7869122 0.25255111 -3549.0666 0 1183800 -3549.0666 -3549.0666 0.085300754 0.21713085 -0.13075393 0.16952534 -3549.0666 0 1183900 -3549.0666 -3549.0666 0.0029736122 -0.009807338 0.0064076343 0.01232054 -3549.0666 0 1183997 -3549.0666 -3549.0666 -0.00081373807 -0.0060873006 0.011447976 -0.0078018898 -3549.0666 0 Loop time of 0.96487 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.06514813 -3549.06658774 -3549.06658774 Force two-norm initial, final = 2.81268 1.62065e-05 Force max component initial, final = 2.69335 1.21604e-05 Final line search alpha, max atom move = 1 1.21604e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69302 | 0.69302 | 0.69302 | 0.0 | 71.83 Neigh | 0.15101 | 0.15101 | 0.15101 | 0.0 | 15.65 Comm | 0.036971 | 0.036971 | 0.036971 | 0.0 | 3.83 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.08318 | | | 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: 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 = 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 : 1183997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183997 -3549.4598 -3549.4598 -2075.007 593.00739 -79.227991 -6738.8004 -3549.4598 0 1184000 -3549.4612 -3549.4612 252.74243 -3824.0754 -1803.2076 6385.5103 -3549.4612 0 1184100 -3549.4695 -3549.4695 24.729376 -93.001298 -48.404704 215.59413 -3549.4695 0 1184200 -3549.4696 -3549.4696 -41.108208 43.244451 -153.08105 -13.488019 -3549.4696 0 1184300 -3549.4696 -3549.4696 -2.8779087 2.4727241 -8.5252735 -2.5811768 -3549.4696 0 1184400 -3549.4696 -3549.4696 -3.9658249 -6.4760892 -3.326629 -2.0947563 -3549.4696 0 1184500 -3549.4696 -3549.4696 -0.012415768 -0.049598909 0.0051390994 0.0072125067 -3549.4696 0 1184600 -3549.4696 -3549.4696 -0.0016102294 -0.00073755762 -0.0015165561 -0.0025765744 -3549.4696 0 1184651 -3549.4696 -3549.4696 2.8412995e-05 0.00050933384 0.00035564257 -0.00077973743 -3549.4696 0 Loop time of 1.18539 on 1 procs for 654 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 = -3549.45983891 -3549.46961132 -3549.46961132 Force two-norm initial, final = 7.43668 1.06546e-06 Force max component initial, final = 7.15814 8.28256e-07 Final line search alpha, max atom move = 1 8.28256e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83706 | 0.83706 | 0.83706 | 0.0 | 70.62 Neigh | 0.20295 | 0.20295 | 0.20295 | 0.0 | 17.12 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 3.84 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.09892 | | | 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: 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 = 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 : 1184651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184651 -3550.0992 -3550.0992 -3400.7467 784.13941 -200.73402 -10785.645 -3550.0992 0 1184700 -3550.1229 -3550.1229 108.0953 -148.86923 -52.755724 525.91086 -3550.1229 0 1184800 -3550.1246 -3550.1246 -55.604119 -92.245915 -39.463501 -35.102942 -3550.1246 0 1184900 -3550.1247 -3550.1247 -1.8023058 -0.21404082 -2.6139006 -2.5789759 -3550.1247 0 1185000 -3550.1247 -3550.1247 -10.275414 -9.7673996 -19.692193 -1.3666488 -3550.1247 0 1185100 -3550.1247 -3550.1247 -0.033107139 1.3830511 0.38033583 -1.8627083 -3550.1247 0 1185200 -3550.1247 -3550.1247 -0.37418774 -0.80619052 -0.86714703 0.55077433 -3550.1247 0 1185300 -3550.1247 -3550.1247 -0.38357531 -0.43525897 -0.50759998 -0.20786697 -3550.1247 0 1185400 -3550.1247 -3550.1247 0.034004158 0.013591704 0.021137953 0.067282817 -3550.1247 0 Loop time of 1.35112 on 1 procs for 749 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 = -3550.0991988 -3550.12465998 -3550.12465998 Force two-norm initial, final = 11.8893 8.57841e-05 Force max component initial, final = 11.4555 7.14609e-05 Final line search alpha, max atom move = 1 7.14609e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94717 | 0.94717 | 0.94717 | 0.0 | 70.10 Neigh | 0.23916 | 0.23916 | 0.23916 | 0.0 | 17.70 Comm | 0.052062 | 0.052062 | 0.052062 | 0.0 | 3.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.1118 | | | 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: 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 = 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 : 1185400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185400 -3550.9941 -3550.9941 -4427.5514 1308.9906 -61.919659 -14529.725 -3550.9941 0 1185500 -3551.0419 -3551.0419 -80.584053 -24.638536 -43.902691 -173.21093 -3551.0419 0 1185600 -3551.042 -3551.042 17.881668 37.893674 25.587881 -9.8365523 -3551.042 0 1185700 -3551.042 -3551.042 -6.1735428 -12.252124 -0.15224922 -6.1162555 -3551.042 0 1185800 -3551.042 -3551.042 -0.80735916 -0.84905146 4.1108875 -5.6839135 -3551.042 0 1185900 -3551.042 -3551.042 0.49967554 -0.014933146 3.8165705 -2.3026107 -3551.042 0 1186000 -3551.042 -3551.042 0.333302 0.26479713 0.67551966 0.059589218 -3551.042 0 1186100 -3551.042 -3551.042 0.023627831 0.048202224 0.0023252585 0.020356011 -3551.042 0 1186200 -3551.042 -3551.042 0.0022930343 -0.0047839137 0.01912536 -0.0074623432 -3551.042 0 1186300 -3551.042 -3551.042 0.00050350811 4.8079994e-05 0.00087345956 0.00058898479 -3551.042 0 1186400 -3551.042 -3551.042 5.1202273e-06 7.0151016e-06 3.4442628e-06 4.9013176e-06 -3551.042 0 1186401 -3551.042 -3551.042 -1.5925606e-05 -1.4759156e-05 -1.4135478e-05 -1.8882184e-05 -3551.042 0 Loop time of 1.7748 on 1 procs for 1001 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 = -3550.99410938 -3551.04203944 -3551.04203944 Force two-norm initial, final = 16.0497 3.38722e-08 Force max component initial, final = 15.4292 2.0051e-08 Final line search alpha, max atom move = 1 2.0051e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 73.49 Neigh | 0.24632 | 0.24632 | 0.24632 | 0.0 | 13.88 Comm | 0.066754 | 0.066754 | 0.066754 | 0.0 | 3.76 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1562 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1186401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186401 -3552.1567 -3552.1567 -5839.3751 1286.0226 -219.37813 -18584.77 -3552.1567 0 1186500 -3552.2347 -3552.2347 439.97426 570.0564 -227.76117 977.62754 -3552.2347 0 1186600 -3552.2357 -3552.2357 -21.394188 -49.849282 -4.9233844 -9.4098979 -3552.2357 0 1186700 -3552.2358 -3552.2358 -5.7444948 -2.3688796 -9.9347182 -4.9298866 -3552.2358 0 1186800 -3552.2358 -3552.2358 -3.4444297 2.0407605 -3.9917037 -8.3823459 -3552.2358 0 1186900 -3552.2358 -3552.2358 -0.33315449 -0.39726361 -0.34566777 -0.25653209 -3552.2358 0 1187000 -3552.2358 -3552.2358 -0.59131993 0.83368533 -0.43884356 -2.1688016 -3552.2358 0 1187100 -3552.2358 -3552.2358 0.018645869 0.074160368 -0.03225272 0.014029958 -3552.2358 0 1187200 -3552.2358 -3552.2358 1.8305507e-05 9.0561543e-06 1.3748208e-05 3.2112159e-05 -3552.2358 0 1187292 -3552.2358 -3552.2358 -4.0521532e-08 -2.0460636e-08 -8.381616e-08 -1.7287799e-08 -3552.2358 0 Loop time of 1.60074 on 1 procs for 891 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 = -3552.15668806 -3552.23576247 -3552.23576247 Force two-norm initial, final = 20.4887 1.52842e-10 Force max component initial, final = 19.7303 8.89562e-11 Final line search alpha, max atom move = 1 8.89562e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1316 | 1.1316 | 1.1316 | 0.0 | 70.69 Neigh | 0.27258 | 0.27258 | 0.27258 | 0.0 | 17.03 Comm | 0.06194 | 0.06194 | 0.06194 | 0.0 | 3.87 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.1334 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1187292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187292 -3553.6015 -3553.6015 -7121.2797 1376.6801 -302.18479 -22438.334 -3553.6015 0 1187300 -3553.6807 -3553.6807 -916.66292 -1008.2473 879.35941 -2621.1009 -3553.6807 0 1187400 -3553.7187 -3553.7187 -4.1656438 43.5707 21.712392 -77.780024 -3553.7187 0 1187500 -3553.7192 -3553.7192 -8.9630708 1.3219825 -4.7799861 -23.431209 -3553.7192 0 1187600 -3553.7192 -3553.7192 4.5999251 -1.8024943 1.0707631 14.531506 -3553.7192 0 1187700 -3553.7192 -3553.7192 -5.8410468 4.2358221 -7.4597654 -14.299197 -3553.7192 0 1187800 -3553.7192 -3553.7192 -1.2258653 0.025224976 -3.5334081 -0.16941281 -3553.7192 0 1187900 -3553.7192 -3553.7192 -1.8120244 0.65335196 -4.1524069 -1.9370184 -3553.7192 0 1188000 -3553.7192 -3553.7192 0.25180345 0.1937316 0.43467052 0.12700823 -3553.7192 0 1188100 -3553.7192 -3553.7192 0.00048536986 0.0021050605 0.0010592033 -0.0017081542 -3553.7192 0 1188200 -3553.7192 -3553.7192 -2.5179161e-06 5.7913906e-07 -3.6859045e-06 -4.4469829e-06 -3553.7192 0 1188246 -3553.7192 -3553.7192 -4.9680064e-08 -3.6016453e-08 -1.3745233e-08 -9.9278505e-08 -3553.7192 0 Loop time of 1.75655 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 = -3553.60154803 -3553.71921874 -3553.71921874 Force two-norm initial, final = 24.7292 2.60388e-10 Force max component initial, final = 23.8136 1.05363e-10 Final line search alpha, max atom move = 1 1.05363e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 71.74 Neigh | 0.27142 | 0.27142 | 0.27142 | 0.0 | 15.45 Comm | 0.068218 | 0.068218 | 0.068218 | 0.0 | 3.88 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.06 Other | | 0.1555 | | | 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: 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 = 259 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 : 1188246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188246 -3555.3431 -3555.3431 -8320.7501 1312.6175 -166.91852 -26107.949 -3555.3431 0 1188300 -3555.4982 -3555.4982 -83.833673 -381.57086 -787.13321 917.20305 -3555.4982 0 1188400 -3555.5063 -3555.5063 -60.996974 -180.9275 -243.94844 241.88502 -3555.5063 0 1188500 -3555.5063 -3555.5063 48.838878 36.388334 70.695453 39.432847 -3555.5063 0 1188600 -3555.5063 -3555.5063 -2.2988604 -2.546697 -0.5825618 -3.7673224 -3555.5063 0 1188700 -3555.5063 -3555.5063 7.1496883 7.9133251 7.1155679 6.4201718 -3555.5063 0 1188800 -3555.5063 -3555.5063 0.78757327 -0.35376732 1.191948 1.5245392 -3555.5063 0 1188900 -3555.5063 -3555.5063 0.82146438 0.709612 -0.22635015 1.9811313 -3555.5063 0 1189000 -3555.5063 -3555.5063 0.016143518 0.042316379 -0.01110936 0.017223535 -3555.5063 0 1189100 -3555.5063 -3555.5063 0.0053344318 0.0091308263 0.0058001987 0.0010722703 -3555.5063 0 1189200 -3555.5063 -3555.5063 0.00052860637 0.00094308725 0.00040644738 0.0002362845 -3555.5063 0 1189300 -3555.5063 -3555.5063 3.4745848e-05 0.00017540638 -0.00025097543 0.00017980659 -3555.5063 0 1189374 -3555.5063 -3555.5063 -4.4968999e-06 -5.5196236e-06 -5.0188793e-06 -2.9521969e-06 -3555.5063 0 Loop time of 2.01459 on 1 procs for 1128 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 = -3555.34307113 -3555.50632078 -3555.50632078 Force two-norm initial, final = 28.7658 8.70671e-09 Force max component initial, final = 27.6971 5.85256e-09 Final line search alpha, max atom move = 1 5.85256e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4469 | 1.4469 | 1.4469 | 0.0 | 71.82 Neigh | 0.31576 | 0.31576 | 0.31576 | 0.0 | 15.67 Comm | 0.077468 | 0.077468 | 0.077468 | 0.0 | 3.85 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.06 Other | | 0.1729 | | | 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: 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 = 288 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 : 1189374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189374 -3557.3908 -3557.3908 -9464.3735 1158.4126 -0.079516567 -29551.454 -3557.3908 0 1189400 -3557.5818 -3557.5818 3677.3143 11425.985 470.92591 -864.96756 -3557.5818 0 1189500 -3557.6046 -3557.6046 -275.94744 -237.73454 113.76267 -703.87046 -3557.6046 0 1189600 -3557.6053 -3557.6053 -372.81393 -366.17967 -523.21582 -229.04632 -3557.6053 0 1189700 -3557.6054 -3557.6054 184.96448 179.64241 196.18795 179.06308 -3557.6054 0 1189800 -3557.6054 -3557.6054 2.5525983 -3.6891999 -4.6771475 16.024142 -3557.6054 0 1189900 -3557.6054 -3557.6054 0.01584538 -0.043040862 0.081708968 0.0088680348 -3557.6054 0 1189945 -3557.6054 -3557.6054 -0.3839539 -0.90464942 -1.0027689 0.75555661 -3557.6054 0 Loop time of 1.29704 on 1 procs for 571 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.39078666 -3557.60539463 -3557.60539463 Force two-norm initial, final = 32.5583 0.00164544 Force max component initial, final = 31.3357 0.00106282 Final line search alpha, max atom move = 1 0.00106282 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75563 | 0.75563 | 0.75563 | 0.0 | 58.26 Neigh | 0.39207 | 0.39207 | 0.39207 | 0.0 | 30.23 Comm | 0.05572 | 0.05572 | 0.05572 | 0.0 | 4.30 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.05 Other | | 0.09287 | | | 7.16 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: 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 = 360 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189945 -3559.7452 -3559.7452 -10749.604 474.35652 4.3566283 -32727.526 -3559.7452 0 1190000 -3560.0019 -3560.0019 -535.40441 -1114.5367 -1114.5259 622.84941 -3560.0019 0 1190100 -3560.0132 -3560.0132 -467.97179 -351.14542 -730.46336 -322.30659 -3560.0132 0 1190200 -3560.0141 -3560.0141 -9.0454863 0.52317406 -16.96133 -10.698303 -3560.0141 0 1190300 -3560.0141 -3560.0141 -23.5558 -81.338339 11.542554 -0.87161505 -3560.0141 0 1190400 -3560.0142 -3560.0142 -0.87238134 -2.5078595 -0.33185468 0.22257017 -3560.0142 0 1190500 -3560.0142 -3560.0142 1.397707 1.2037362 1.6556363 1.3337485 -3560.0142 0 1190600 -3560.0142 -3560.0142 0.040003785 0.10248676 0.19394428 -0.17641969 -3560.0142 0 1190700 -3560.0142 -3560.0142 0.033926454 0.0038385359 -0.06935938 0.16730021 -3560.0142 0 1190800 -3560.0142 -3560.0142 0.0023644987 0.0015524535 0.0073255789 -0.0017845364 -3560.0142 0 1190900 -3560.0142 -3560.0142 0.002242456 0.0023752252 0.0013242449 0.0030278978 -3560.0142 0 1191000 -3560.0142 -3560.0142 -1.2631649e-05 0.00013059439 -0.00029114542 0.00012265608 -3560.0142 0 1191100 -3560.0142 -3560.0142 1.7840101e-07 1.3466987e-07 1.735536e-07 2.2697956e-07 -3560.0142 0 1191200 -3560.0142 -3560.0142 7.5459617e-08 6.6971192e-08 1.0702721e-07 5.2380454e-08 -3560.0142 0 1191251 -3560.0142 -3560.0142 -5.1375366e-08 -4.2449262e-08 -6.7535003e-08 -4.4141833e-08 -3560.0142 0 Loop time of 2.2986 on 1 procs for 1306 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 = -3559.74515441 -3560.01415557 -3560.01415557 Force two-norm initial, final = 36.0466 1.47957e-10 Force max component initial, final = 34.6854 7.15387e-11 Final line search alpha, max atom move = 1 7.15387e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6819 | 1.6819 | 1.6819 | 0.0 | 73.17 Neigh | 0.32569 | 0.32569 | 0.32569 | 0.0 | 14.17 Comm | 0.087197 | 0.087197 | 0.087197 | 0.0 | 3.79 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.06 Other | | 0.2021 | | | 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: 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 = 312 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 : 1191251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191251 -3562.3755 -3562.3755 -11565.436 -221.16863 456.47664 -34931.615 -3562.3755 0 1191300 -3562.6715 -3562.6715 157.6356 417.04883 62.282792 -6.4248322 -3562.6715 0 1191400 -3562.6913 -3562.6913 -346.28361 -619.48014 -405.05837 -14.312325 -3562.6913 0 1191500 -3562.6915 -3562.6915 -68.145682 -66.282354 -26.601974 -111.55272 -3562.6915 0 1191600 -3562.6916 -3562.6916 -5.10216 -3.7617026 -2.1463063 -9.3984711 -3562.6916 0 1191700 -3562.6916 -3562.6916 4.3149042 5.0570101 5.0476234 2.840079 -3562.6916 0 1191800 -3562.6916 -3562.6916 -0.32677763 0.16632582 -0.26144984 -0.88520886 -3562.6916 0 1191900 -3562.6916 -3562.6916 0.064803012 0.11592945 0.0061336131 0.072345968 -3562.6916 0 1192000 -3562.6916 -3562.6916 6.1426207e-05 2.1283173e-05 0.00015715311 5.842333e-06 -3562.6916 0 1192026 -3562.6916 -3562.6916 0.0001318802 3.0140119e-05 0.0014980718 -0.0011325713 -3562.6916 0 Loop time of 1.47096 on 1 procs for 775 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 = -3562.37550926 -3562.69158551 -3562.69158551 Force two-norm initial, final = 38.5068 1.99372e-06 Force max component initial, final = 37 1.58591e-06 Final line search alpha, max atom move = 1 1.58591e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98978 | 0.98978 | 0.98978 | 0.0 | 67.29 Neigh | 0.30531 | 0.30531 | 0.30531 | 0.0 | 20.76 Comm | 0.057912 | 0.057912 | 0.057912 | 0.0 | 3.94 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.117 | | | 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: 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 = 296 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192026 -3565.2053 -3565.2053 -12339.716 -1432.5257 746.85625 -36333.478 -3565.2053 0 1192100 -3565.5458 -3565.5458 -233.2156 2435.9647 -378.60042 -2757.0111 -3565.5458 0 1192200 -3565.5502 -3565.5502 -61.85165 -24.999577 -59.590084 -100.96529 -3565.5502 0 1192300 -3565.5503 -3565.5503 8.5576073 43.898874 -6.173214 -12.052838 -3565.5503 0 1192400 -3565.5503 -3565.5503 -22.111969 -25.880075 -17.449056 -23.006776 -3565.5503 0 1192500 -3565.5503 -3565.5503 1.1814577 0.27203761 1.9309595 1.341376 -3565.5503 0 1192600 -3565.5503 -3565.5503 -0.065250903 -0.097965246 -0.041968653 -0.055818811 -3565.5503 0 1192700 -3565.5503 -3565.5503 -3.5761494e-05 -5.7252726e-05 -0.00019705993 0.00014702817 -3565.5503 0 1192800 -3565.5503 -3565.5503 3.3491233e-06 2.8413339e-06 3.7619294e-06 3.4441066e-06 -3565.5503 0 1192832 -3565.5503 -3565.5503 -3.8446618e-07 -5.8748604e-07 -2.5833907e-07 -3.0757344e-07 -3565.5503 0 Loop time of 1.48686 on 1 procs for 806 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 = -3565.20529665 -3565.5503373 -3565.5503373 Force two-norm initial, final = 40.0883 9.6358e-10 Force max component initial, final = 38.4615 6.21438e-10 Final line search alpha, max atom move = 1 6.21438e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 68.98 Neigh | 0.28103 | 0.28103 | 0.28103 | 0.0 | 18.90 Comm | 0.057612 | 0.057612 | 0.057612 | 0.0 | 3.87 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.1214 | | | 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: 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 = 264 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192832 -3568.0817 -3568.0817 -12158.03 -2830.4136 1616.8245 -35260.502 -3568.0817 0 1192900 -3568.406 -3568.406 379.45159 1248.823 -1617.5308 1507.0625 -3568.406 0 1193000 -3568.4145 -3568.4145 -13.333932 -59.988627 4.7768945 15.209935 -3568.4145 0 1193100 -3568.4146 -3568.4146 -18.372957 -17.211555 -25.269215 -12.6381 -3568.4146 0 1193200 -3568.4146 -3568.4146 -11.310724 -41.613864 31.17712 -23.495427 -3568.4146 0 1193300 -3568.4146 -3568.4146 -1.6031512 3.7955124 -4.1771783 -4.4277877 -3568.4146 0 1193400 -3568.4146 -3568.4146 -2.0134988 0.0070626902 -1.7973119 -4.2502471 -3568.4146 0 1193500 -3568.4146 -3568.4146 0.18963598 0.21995397 0.92010881 -0.57115485 -3568.4146 0 1193600 -3568.4146 -3568.4146 0.12193412 -0.047352478 0.24151704 0.17163781 -3568.4146 0 1193624 -3568.4146 -3568.4146 -0.058386015 0.18535326 -0.23533542 -0.12517588 -3568.4146 0 Loop time of 1.49814 on 1 procs for 792 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.08165958 -3568.41460842 -3568.41460842 Force two-norm initial, final = 39.0656 0.000502924 Force max component initial, final = 37.3027 0.000248824 Final line search alpha, max atom move = 1 0.000248824 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 67.54 Neigh | 0.30671 | 0.30671 | 0.30671 | 0.0 | 20.47 Comm | 0.05925 | 0.05925 | 0.05925 | 0.0 | 3.95 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.05 Other | | 0.1193 | | | 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: 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 = 292 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 : 1193624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193624 -3570.7446 -3570.7446 -11257.992 -4670.0573 2718.8251 -31822.744 -3570.7446 0 1193700 -3571.0073 -3571.0073 -335.23514 1378.4592 -668.10025 -1716.0644 -3571.0073 0 1193800 -3571.0129 -3571.0129 -751.11504 -2062.7721 -103.1707 -87.402317 -3571.0129 0 1193900 -3571.0135 -3571.0135 73.905342 72.679414 75.52635 73.51026 -3571.0135 0 1194000 -3571.0135 -3571.0135 27.592432 -10.211081 23.095669 69.892708 -3571.0135 0 1194100 -3571.0135 -3571.0135 -4.1002216 15.788142 -9.9233392 -18.165468 -3571.0135 0 1194200 -3571.0136 -3571.0136 0.64758229 1.7833846 0.25155606 -0.092193804 -3571.0136 0 1194300 -3571.0136 -3571.0136 0.0031923078 -0.017088458 0.024591573 0.002073809 -3571.0136 0 1194400 -3571.0136 -3571.0136 0.00012813966 0.00012818607 0.00011673388 0.00013949903 -3571.0136 0 1194438 -3571.0136 -3571.0136 -1.473432e-06 -3.8938618e-08 -1.6348388e-08 -4.3650091e-06 -3571.0136 0 Loop time of 1.6198 on 1 procs for 814 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 = -3570.74464484 -3571.01355106 -3571.01355106 Force two-norm initial, final = 35.5786 5.14157e-09 Force max component initial, final = 33.6464 4.61566e-09 Final line search alpha, max atom move = 1 4.61566e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 64.84 Neigh | 0.37896 | 0.37896 | 0.37896 | 0.0 | 23.40 Comm | 0.064881 | 0.064881 | 0.064881 | 0.0 | 4.01 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.1244 | | | 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: 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 = 362 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194438 -3572.8498 -3572.8498 -8655.0545 -6317.3743 4417.086 -24064.875 -3572.8498 0 1194500 -3573.0006 -3573.0006 365.05692 2228.493 163.52955 -1296.8518 -3573.0006 0 1194600 -3573.0054 -3573.0054 -49.833187 -25.220134 -24.347072 -99.932354 -3573.0054 0 1194700 -3573.0064 -3573.0064 11.955713 5.5734537 17.464439 12.829246 -3573.0064 0 1194800 -3573.0064 -3573.0064 -4.6599373 0.47404472 -7.0405393 -7.4133174 -3573.0064 0 1194900 -3573.0064 -3573.0064 -0.03959633 10.861542 -4.7486544 -6.2316766 -3573.0064 0 1195000 -3573.0064 -3573.0064 1.448509 0.40736799 2.7100197 1.2281392 -3573.0064 0 1195100 -3573.0064 -3573.0064 -0.59742883 1.4193352 -1.5876976 -1.623924 -3573.0064 0 1195200 -3573.0064 -3573.0064 -0.06927995 -0.0054202957 -0.12883041 -0.073589143 -3573.0064 0 1195300 -3573.0064 -3573.0064 -0.042351195 0.039488497 -0.0535843 -0.11295778 -3573.0064 0 1195400 -3573.0064 -3573.0064 -0.016864326 -0.012162827 -0.018151114 -0.020279038 -3573.0064 0 1195500 -3573.0064 -3573.0064 0.00097313077 -9.9473086e-05 -0.0039681131 0.0069869785 -3573.0064 0 1195509 -3573.0064 -3573.0064 -0.0029829241 -0.0055871832 -0.0095867987 0.0062252095 -3573.0064 0 Loop time of 1.96447 on 1 procs for 1071 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.84982491 -3573.00643529 -3573.00643529 Force two-norm initial, final = 27.822 1.69035e-05 Force max component initial, final = 25.4311 1.01259e-05 Final line search alpha, max atom move = 1 1.01259e-05 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 70.67 Neigh | 0.33565 | 0.33565 | 0.33565 | 0.0 | 17.09 Comm | 0.075497 | 0.075497 | 0.075497 | 0.0 | 3.84 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.06 Other | | 0.1636 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 314 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 : 1195509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195509 -3574.0633 -3574.0633 -5218.3614 -8094.8734 6222.9369 -13783.148 -3574.0633 0 1195600 -3574.1119 -3574.1119 -177.80867 147.55145 -527.20643 -153.77102 -3574.1119 0 1195700 -3574.1127 -3574.1127 7.1847854 14.519526 12.662781 -5.6279513 -3574.1127 0 1195800 -3574.1127 -3574.1127 0.22768138 1.1397226 2.4827116 -2.93939 -3574.1127 0 1195900 -3574.1127 -3574.1127 -16.742447 -29.122643 -18.612041 -2.4926574 -3574.1127 0 1196000 -3574.1127 -3574.1127 -2.1583948 -0.12142088 -3.8471406 -2.5066229 -3574.1127 0 1196100 -3574.1127 -3574.1127 -0.21548108 -0.28046196 -0.45825457 0.092273295 -3574.1127 0 1196127 -3574.1127 -3574.1127 0.097522039 0.042042786 0.21531798 0.035205351 -3574.1127 0 Loop time of 1.20344 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.06327361 -3574.11272425 -3574.11272425 Force two-norm initial, final = 18.6541 0.000286101 Force max component initial, final = 14.5602 0.000227364 Final line search alpha, max atom move = 1 0.000227364 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80818 | 0.80818 | 0.80818 | 0.0 | 67.16 Neigh | 0.24905 | 0.24905 | 0.24905 | 0.0 | 20.69 Comm | 0.047845 | 0.047845 | 0.047845 | 0.0 | 3.98 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.09752 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 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 : 1196127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196127 -3574.2521 -3574.2521 -834.83443 -8427.3298 7738.2003 -1815.3738 -3574.2521 0 1196200 -3574.2547 -3574.2547 58.548258 136.99566 64.738861 -26.08975 -3574.2547 0 1196300 -3574.2547 -3574.2547 3.9849184 9.0201859 -3.795221 6.7297904 -3574.2547 0 1196400 -3574.2547 -3574.2547 -1.4383571 -2.9080547 -1.2245808 -0.18243595 -3574.2547 0 1196500 -3574.2547 -3574.2547 0.16024004 0.23382123 -0.042825677 0.28972456 -3574.2547 0 1196600 -3574.2547 -3574.2547 -0.0060858257 -0.019250554 -0.0085548132 0.0095478906 -3574.2547 0 1196659 -3574.2547 -3574.2547 -0.012272631 0.010414807 -0.015150609 -0.032082091 -3574.2547 0 Loop time of 0.937977 on 1 procs for 532 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 = -3574.25206669 -3574.25474481 -3574.25474481 Force two-norm initial, final = 12.2469 3.95979e-05 Force max component initial, final = 8.90062 3.38839e-05 Final line search alpha, max atom move = 1 3.38839e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67958 | 0.67958 | 0.67958 | 0.0 | 72.45 Neigh | 0.14124 | 0.14124 | 0.14124 | 0.0 | 15.06 Comm | 0.035908 | 0.035908 | 0.035908 | 0.0 | 3.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.06 Other | | 0.08056 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1196659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196659 -3573.5853 -3573.5853 3288.4389 -7999.7696 9008.8859 8856.2003 -3573.5853 0 1196700 -3573.6045 -3573.6045 -77.815908 -147.86677 -44.803526 -40.77743 -3573.6045 0 1196800 -3573.6055 -3573.6055 -69.590561 86.549557 -42.259156 -253.06208 -3573.6055 0 1196900 -3573.6055 -3573.6055 -3.9438631 29.068115 -49.242357 8.3426526 -3573.6055 0 1197000 -3573.6056 -3573.6056 -0.43665088 4.4960339 1.7864015 -7.5923881 -3573.6056 0 1197100 -3573.6056 -3573.6056 -1.8612431 0.57847877 0.58429894 -6.7465071 -3573.6056 0 1197200 -3573.6056 -3573.6056 1.1693837 -0.70347687 1.2602297 2.9513982 -3573.6056 0 1197300 -3573.6056 -3573.6056 0.032925177 0.04723676 0.048381061 0.0031577093 -3573.6056 0 1197400 -3573.6056 -3573.6056 0.00071290642 0.00093458196 0.00081997036 0.00038416693 -3573.6056 0 1197473 -3573.6056 -3573.6056 -2.1649531e-07 -5.6185987e-07 -2.2969816e-07 1.420721e-07 -3573.6056 0 Loop time of 1.45976 on 1 procs for 814 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 = -3573.58528633 -3573.60555066 -3573.60555066 Force two-norm initial, final = 16.0477 2.01972e-08 Force max component initial, final = 9.51454 4.40653e-09 Final line search alpha, max atom move = 1 4.40653e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 72.36 Neigh | 0.22062 | 0.22062 | 0.22062 | 0.0 | 15.11 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 3.84 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.06 Other | | 0.1257 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 209 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197473 -3572.4181 -3572.4181 5632.4751 -7134.4512 8725.2509 15306.626 -3572.4181 0 1197500 -3572.4664 -3572.4664 736.38536 256.56266 -72.8597 2025.4531 -3572.4664 0 1197600 -3572.4729 -3572.4729 -200.61837 -348.92003 82.595228 -335.53032 -3572.4729 0 1197700 -3572.4736 -3572.4736 -20.550497 -27.77427 -2.1765263 -31.700694 -3572.4736 0 1197800 -3572.4736 -3572.4736 17.005999 13.698132 14.714235 22.605629 -3572.4736 0 1197900 -3572.4736 -3572.4736 -1.7607295 1.4794365 -1.8662482 -4.8953766 -3572.4736 0 1198000 -3572.4736 -3572.4736 0.59835261 0.96908094 0.44762674 0.37835015 -3572.4736 0 1198100 -3572.4736 -3572.4736 0.25313479 0.89164489 0.28401606 -0.41625659 -3572.4736 0 1198167 -3572.4736 -3572.4736 -0.17156074 -0.080131732 -0.17500587 -0.25954463 -3572.4736 0 Loop time of 1.28268 on 1 procs for 694 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.41808912 -3572.47360798 -3572.47360798 Force two-norm initial, final = 20.6925 0.000353605 Force max component initial, final = 16.1677 0.00027413 Final line search alpha, max atom move = 1 0.00027413 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90021 | 0.90021 | 0.90021 | 0.0 | 70.18 Neigh | 0.22398 | 0.22398 | 0.22398 | 0.0 | 17.46 Comm | 0.049397 | 0.049397 | 0.049397 | 0.0 | 3.85 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1082 | | | 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: 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 = 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 : 1198167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198167 -3571.0829 -3571.0829 6758.5385 -5989.7716 7980.3658 18285.021 -3571.0829 0 1198200 -3571.151 -3571.151 -223.07527 -252.75096 508.83848 -925.31332 -3571.151 0 1198300 -3571.1576 -3571.1576 31.672262 196.21605 -223.50577 122.3065 -3571.1576 0 1198400 -3571.1577 -3571.1577 93.989541 83.948858 95.421627 102.59814 -3571.1577 0 1198500 -3571.1577 -3571.1577 5.9779711 -3.860388 4.1211951 17.673106 -3571.1577 0 1198600 -3571.1577 -3571.1577 -1.1581157 -1.1796188 -0.84530008 -1.4494282 -3571.1577 0 1198684 -3571.1577 -3571.1577 -0.89292044 -1.750877 -0.19690154 -0.73098277 -3571.1577 0 Loop time of 1.05787 on 1 procs for 517 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 = -3571.08290156 -3571.15774966 -3571.15774966 Force two-norm initial, final = 22.7761 0.00214446 Force max component initial, final = 19.3176 0.00185053 Final line search alpha, max atom move = 1 0.00185053 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66396 | 0.66396 | 0.66396 | 0.0 | 62.76 Neigh | 0.27006 | 0.27006 | 0.27006 | 0.0 | 25.53 Comm | 0.043916 | 0.043916 | 0.043916 | 0.0 | 4.15 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.07926 | | | 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: 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 = 261 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 : 1198684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198684 -3569.8056 -3569.8056 6535.1889 -5012.7744 6768.5086 17849.832 -3569.8056 0 1198700 -3569.8673 -3569.8673 -2513.5104 -148.92667 -4107.3178 -3284.2867 -3569.8673 0 1198800 -3569.8761 -3569.8761 74.139704 54.298555 95.514628 72.60593 -3569.8761 0 1198900 -3569.8764 -3569.8764 -20.438494 -34.33199 -20.646813 -6.3366782 -3569.8764 0 1199000 -3569.8764 -3569.8764 6.8039193 4.4559923 7.2310698 8.7246959 -3569.8764 0 1199100 -3569.8764 -3569.8764 -0.39891299 -0.1652383 -0.48853203 -0.54296864 -3569.8764 0 1199200 -3569.8764 -3569.8764 -0.27244138 -0.44488708 -0.72729883 0.35486178 -3569.8764 0 1199300 -3569.8764 -3569.8764 -0.09900297 0.018049309 -0.010954632 -0.30410359 -3569.8764 0 1199400 -3569.8764 -3569.8764 -0.03107487 0.08899477 -0.048142759 -0.13407662 -3569.8764 0 1199500 -3569.8764 -3569.8764 -0.075989315 -0.067966728 0.062752416 -0.22275363 -3569.8764 0 1199503 -3569.8764 -3569.8764 0.0017023019 0.014411302 -0.011923183 0.0026187867 -3569.8764 0 Loop time of 1.47723 on 1 procs for 819 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 = -3569.80563827 -3569.87638835 -3569.87638835 Force two-norm initial, final = 21.627 4.5747e-05 Force max component initial, final = 18.8626 1.52346e-05 Final line search alpha, max atom move = 1 1.52346e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 70.29 Neigh | 0.25828 | 0.25828 | 0.25828 | 0.0 | 17.48 Comm | 0.057139 | 0.057139 | 0.057139 | 0.0 | 3.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.1225 | | | 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: 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 = 246 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199503 -3568.7119 -3568.7119 5724.5336 -3789.7128 5515.1744 15448.139 -3568.7119 0 1199600 -3568.7648 -3568.7648 62.718343 192.07876 -83.795803 79.872071 -3568.7648 0 1199700 -3568.7652 -3568.7652 8.7135069 6.4255571 11.45621 8.258754 -3568.7652 0 1199800 -3568.7652 -3568.7652 -11.698164 -6.7739992 -30.644233 2.323739 -3568.7652 0 1199900 -3568.7652 -3568.7652 -4.3692176 -3.2705955 -2.9474551 -6.8896022 -3568.7652 0 1199946 -3568.7652 -3568.7652 0.60913771 0.45376483 0.81432274 0.55932558 -3568.7652 0 Loop time of 0.933373 on 1 procs for 443 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.71193372 -3568.7652111 -3568.7652111 Force two-norm initial, final = 18.4687 0.00186803 Force max component initial, final = 16.3287 0.000860888 Final line search alpha, max atom move = 1 0.000860888 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57167 | 0.57167 | 0.57167 | 0.0 | 61.25 Neigh | 0.25315 | 0.25315 | 0.25315 | 0.0 | 27.12 Comm | 0.038701 | 0.038701 | 0.038701 | 0.0 | 4.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.06931 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 234 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 : 1199946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199946 -3567.8703 -3567.8703 4388.3836 -2696.9808 3947.4033 11914.728 -3567.8703 0 1200000 -3567.9008 -3567.9008 256.74193 466.51581 34.639283 269.07071 -3567.9008 0 1200100 -3567.9023 -3567.9023 -44.418371 -53.630689 -33.643219 -45.981206 -3567.9023 0 1200200 -3567.9023 -3567.9023 -10.551701 -18.96409 0.37361376 -13.064626 -3567.9023 0 1200300 -3567.9023 -3567.9023 -15.34618 -3.9374914 -17.511109 -24.589939 -3567.9023 0 1200400 -3567.9023 -3567.9023 -1.3555296 -1.967868 -2.2232859 0.12456505 -3567.9023 0 1200500 -3567.9023 -3567.9023 0.047484846 0.0011835986 0.076372637 0.064898301 -3567.9023 0 1200600 -3567.9023 -3567.9023 2.6783482e-06 7.1378655e-05 -0.00010122745 3.7883842e-05 -3567.9023 0 1200654 -3567.9023 -3567.9023 -8.3361503e-09 -1.7199143e-07 5.812134e-07 -4.3423042e-07 -3567.9023 0 Loop time of 1.29295 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.87025384 -3567.90230912 -3567.90230912 Force two-norm initial, final = 14.0984 2.63906e-09 Force max component initial, final = 12.5967 7.55609e-10 Final line search alpha, max atom move = 1 7.55609e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91371 | 0.91371 | 0.91371 | 0.0 | 70.67 Neigh | 0.21989 | 0.21989 | 0.21989 | 0.0 | 17.01 Comm | 0.049924 | 0.049924 | 0.049924 | 0.0 | 3.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.1086 | | | 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: 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 : 1200654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200654 -3567.3142 -3567.3142 2816.3042 -1933.3971 2511.6133 7870.6965 -3567.3142 0 1200700 -3567.3279 -3567.3279 -286.26198 -156.65243 -392.75484 -309.37866 -3567.3279 0 1200800 -3567.3284 -3567.3284 0.92080769 -14.411828 22.793545 -5.6192944 -3567.3284 0 1200900 -3567.3285 -3567.3285 -67.797778 -52.13112 -45.017887 -106.24433 -3567.3285 0 1201000 -3567.3285 -3567.3285 1.0498733 -0.74201251 1.2185355 2.6730971 -3567.3285 0 1201100 -3567.3285 -3567.3285 -0.092923177 -0.035742009 -0.21851763 -0.02450989 -3567.3285 0 1201200 -3567.3285 -3567.3285 0.81056661 0.46559153 1.0076889 0.95841938 -3567.3285 0 1201300 -3567.3285 -3567.3285 0.0068349928 0.058382436 -0.015300992 -0.022576465 -3567.3285 0 1201359 -3567.3285 -3567.3285 4.5649858e-06 -2.2194747e-06 1.9130359e-05 -3.2159267e-06 -3567.3285 0 Loop time of 1.35258 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.31415592 -3567.32846465 -3567.32846465 Force two-norm initial, final = 9.31782 1.05501e-06 Force max component initial, final = 8.32263 2.22179e-07 Final line search alpha, max atom move = 1 2.22179e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90828 | 0.90828 | 0.90828 | 0.0 | 67.15 Neigh | 0.27927 | 0.27927 | 0.27927 | 0.0 | 20.65 Comm | 0.054394 | 0.054394 | 0.054394 | 0.0 | 4.02 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.05 Other | | 0.1097 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1201359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201359 -3567.0615 -3567.0615 1321.4814 -886.76811 1218.6046 3632.6078 -3567.0615 0 1201400 -3567.0644 -3567.0644 141.82422 -40.048315 29.525315 435.99565 -3567.0644 0 1201500 -3567.0646 -3567.0646 -119.57953 -26.294833 -85.816024 -246.62773 -3567.0646 0 1201600 -3567.0646 -3567.0646 -0.23293624 1.2580244 -1.2758044 -0.6810287 -3567.0646 0 1201700 -3567.0646 -3567.0646 -0.10702596 -1.159363 -0.52491866 1.3632038 -3567.0646 0 1201800 -3567.0646 -3567.0646 0.011370141 0.030986224 -0.0055270775 0.0086512748 -3567.0646 0 1201900 -3567.0646 -3567.0646 0.029178055 0.024697011 -0.018758557 0.081595712 -3567.0646 0 1202000 -3567.0646 -3567.0646 0.0008720785 -0.013028869 0.023169536 -0.0075244314 -3567.0646 0 1202075 -3567.0646 -3567.0646 0.00019483095 -0.00053777922 -0.00042537651 0.0015476486 -3567.0646 0 Loop time of 1.27212 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 = -3567.06153669 -3567.06463989 -3567.06463989 Force two-norm initial, final = 4.31812 2.80431e-06 Force max component initial, final = 3.84166 1.6367e-06 Final line search alpha, max atom move = 1 1.6367e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.941 | 0.941 | 0.941 | 0.0 | 73.97 Neigh | 0.16722 | 0.16722 | 0.16722 | 0.0 | 13.14 Comm | 0.048422 | 0.048422 | 0.048422 | 0.0 | 3.81 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1146 | | | 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: 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 = 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 : 1202075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202075 -3567.1158 -3567.1158 -231.59301 140.5986 -194.64372 -640.7339 -3567.1158 0 1202100 -3567.1159 -3567.1159 41.189914 56.829197 22.046244 44.6943 -3567.1159 0 1202200 -3567.1159 -3567.1159 6.3759695 11.981375 -10.507045 17.653579 -3567.1159 0 1202300 -3567.1159 -3567.1159 -0.15458462 -2.4416446 -0.62199189 2.5998827 -3567.1159 0 1202385 -3567.1159 -3567.1159 -0.010441813 0.038789638 -0.059677268 -0.010437809 -3567.1159 0 Loop time of 0.539319 on 1 procs for 310 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 = -3567.11582281 -3567.1159141 -3567.1159141 Force two-norm initial, final = 0.749565 0.000146252 Force max component initial, final = 0.677646 6.31147e-05 Final line search alpha, max atom move = 1 6.31147e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38323 | 0.38323 | 0.38323 | 0.0 | 71.06 Neigh | 0.08808 | 0.08808 | 0.08808 | 0.0 | 16.33 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 3.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.06 Other | | 0.04623 | | | 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: 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 = 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 : 1202385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202385 -3567.4763 -3567.4763 -1850.922 940.18436 -1555.4712 -4937.4791 -3567.4763 0 1202400 -3567.481 -3567.481 1200.586 1969.5181 950.86935 681.37069 -3567.481 0 1202500 -3567.4819 -3567.4819 -13.872851 25.939345 -36.806864 -30.751034 -3567.4819 0 1202600 -3567.4819 -3567.4819 6.1920249 10.449756 2.1800226 5.946296 -3567.4819 0 1202700 -3567.4819 -3567.4819 0.27078973 -1.8613893 2.8022852 -0.1285267 -3567.4819 0 1202800 -3567.4819 -3567.4819 -1.7090423 -2.3547974 -2.5828087 -0.18952097 -3567.4819 0 1202900 -3567.4819 -3567.4819 0.16636625 -0.15398739 0.36190708 0.29117906 -3567.4819 0 1202958 -3567.4819 -3567.4819 0.092839515 0.067615671 0.070620213 0.14028266 -3567.4819 0 Loop time of 1.00525 on 1 procs for 573 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 = -3567.47631721 -3567.48187138 -3567.48187138 Force two-norm initial, final = 5.76758 0.000213917 Force max component initial, final = 5.22187 0.000148364 Final line search alpha, max atom move = 1 0.000148364 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 71.37 Neigh | 0.16147 | 0.16147 | 0.16147 | 0.0 | 16.06 Comm | 0.039027 | 0.039027 | 0.039027 | 0.0 | 3.88 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.08653 | | | 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: 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 = 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 : 1202958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202958 -3568.1347 -3568.1347 -3022.6951 2172.8271 -2729.7904 -8511.1221 -3568.1347 0 1203000 -3568.152 -3568.152 -98.0494 -113.99202 -106.66629 -73.489894 -3568.152 0 1203100 -3568.1528 -3568.1528 11.563251 62.562676 -4.6365291 -23.236393 -3568.1528 0 1203200 -3568.1528 -3568.1528 -7.6752774 -9.7689067 -2.8759786 -10.380947 -3568.1528 0 1203300 -3568.1528 -3568.1528 0.48169604 1.8251139 -1.1219367 0.74191096 -3568.1528 0 1203400 -3568.1528 -3568.1528 0.14346765 0.54243152 0.055888375 -0.16791696 -3568.1528 0 1203500 -3568.1528 -3568.1528 0.0012457319 -0.0060430312 0.0010128775 0.0087673494 -3568.1528 0 1203577 -3568.1528 -3568.1528 0.00097073013 -0.0016034831 0.0024970565 0.0020186171 -3568.1528 0 Loop time of 1.02896 on 1 procs for 619 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 = -3568.13466429 -3568.15283666 -3568.15283666 Force two-norm initial, final = 10.1065 3.83711e-06 Force max component initial, final = 9.00063 2.64037e-06 Final line search alpha, max atom move = 1 2.64037e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75893 | 0.75893 | 0.75893 | 0.0 | 73.76 Neigh | 0.1404 | 0.1404 | 0.1404 | 0.0 | 13.64 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 3.83 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.08949 | | | 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 = 141 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 : 1203577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203577 -3569.0675 -3569.0675 -4495.6075 2801.0266 -4056.9606 -12230.888 -3569.0675 0 1203600 -3569.0997 -3569.0997 77.967796 -119.39569 72.694581 280.6045 -3569.0997 0 1203700 -3569.1039 -3569.1039 -31.335171 -92.239591 -17.045992 15.280069 -3569.1039 0 1203800 -3569.1039 -3569.1039 106.57988 209.56952 -67.796309 177.96643 -3569.1039 0 1203900 -3569.1039 -3569.1039 7.2031163 12.69365 -6.209116 15.124815 -3569.1039 0 1204000 -3569.1039 -3569.1039 1.7267757 1.3951944 1.8639219 1.9212109 -3569.1039 0 1204100 -3569.1039 -3569.1039 0.098498003 1.0181432 0.48195115 -1.2046003 -3569.1039 0 1204200 -3569.1039 -3569.1039 -0.0046667068 -0.037225808 0.021511501 0.0017141872 -3569.1039 0 1204300 -3569.1039 -3569.1039 0.0047524817 -0.0083609571 -0.0075129481 0.03013135 -3569.1039 0 1204400 -3569.1039 -3569.1039 2.6546824e-07 1.6901453e-06 -1.2004861e-06 3.067455e-07 -3569.1039 0 1204500 -3569.1039 -3569.1039 -8.629381e-08 -3.7941158e-07 2.7032099e-07 -1.4979084e-07 -3569.1039 0 1204511 -3569.1039 -3569.1039 9.1118782e-08 3.6471442e-08 1.3574762e-07 1.0113728e-07 -3569.1039 0 Loop time of 1.67562 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.06748279 -3569.10394482 -3569.10394482 Force two-norm initial, final = 14.4686 3.87916e-10 Force max component initial, final = 12.9326 1.43513e-10 Final line search alpha, max atom move = 1 1.43513e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 70.86 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 16.54 Comm | 0.065474 | 0.065474 | 0.065474 | 0.0 | 3.91 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.06 Other | | 0.1445 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 256 Dangerous builds = 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 : 1204511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204511 -3570.2299 -3570.2299 -5399.9612 3848.8257 -5235.3369 -14813.372 -3570.2299 0 1204600 -3570.2843 -3570.2843 -56.270514 -149.94637 2.0373034 -20.902481 -3570.2843 0 1204700 -3570.2852 -3570.2852 -20.25774 -3.2123295 -24.383897 -33.176994 -3570.2852 0 1204800 -3570.2852 -3570.2852 -6.0596149 -12.50635 -6.8338978 1.1614034 -3570.2852 0 1204900 -3570.2852 -3570.2852 -1.5151493 -6.7030646 5.3789914 -3.2213748 -3570.2852 0 1205000 -3570.2852 -3570.2852 0.77357792 1.1909441 0.12439922 1.0053904 -3570.2852 0 1205100 -3570.2852 -3570.2852 0.17771651 -0.84594025 1.3654256 0.013664175 -3570.2852 0 1205179 -3570.2852 -3570.2852 0.051099888 0.60704052 -0.096989653 -0.3567512 -3570.2852 0 Loop time of 1.20824 on 1 procs for 668 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 = -3570.22987026 -3570.28517025 -3570.28517025 Force two-norm initial, final = 17.7464 0.000807641 Force max component initial, final = 15.6603 0.000641538 Final line search alpha, max atom move = 1 0.000641538 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83345 | 0.83345 | 0.83345 | 0.0 | 68.98 Neigh | 0.22549 | 0.22549 | 0.22549 | 0.0 | 18.66 Comm | 0.047912 | 0.047912 | 0.047912 | 0.0 | 3.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.1005 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 218 Dangerous builds = 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 : 1205179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205179 -3571.5347 -3571.5347 -6081.037 4735.9527 -6404.6958 -16574.368 -3571.5347 0 1205200 -3571.5955 -3571.5955 277.73686 406.78148 262.47706 163.95204 -3571.5955 0 1205300 -3571.6032 -3571.6032 -301.26035 343.01861 -727.85808 -518.94159 -3571.6032 0 1205400 -3571.6037 -3571.6037 5.4938154 -133.85228 99.852826 50.480896 -3571.6037 0 1205500 -3571.6037 -3571.6037 -0.90126543 -6.5518518 6.8748215 -3.0267659 -3571.6037 0 1205600 -3571.6037 -3571.6037 -2.6519198 -3.5616074 -2.2784087 -2.1157433 -3571.6037 0 1205700 -3571.6037 -3571.6037 2.1743579 3.935095 0.84268102 1.7452977 -3571.6037 0 1205800 -3571.6037 -3571.6037 -0.31781973 -0.34183785 -0.23050105 -0.38112031 -3571.6037 0 1205853 -3571.6037 -3571.6037 0.048891903 0.074793256 0.035560836 0.036321617 -3571.6037 0 Loop time of 1.32923 on 1 procs for 674 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 = -3571.53467516 -3571.60369233 -3571.60369233 Force two-norm initial, final = 20.1364 0.000186635 Force max component initial, final = 17.5179 7.90205e-05 Final line search alpha, max atom move = 1 7.90205e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87545 | 0.87545 | 0.87545 | 0.0 | 65.86 Neigh | 0.29113 | 0.29113 | 0.29113 | 0.0 | 21.90 Comm | 0.053535 | 0.053535 | 0.053535 | 0.0 | 4.03 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.1083 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205853 -3572.8346 -3572.8346 -5902.6612 5866.5343 -7396.8274 -16177.69 -3572.8346 0 1205900 -3572.8983 -3572.8983 87.909325 -327.91628 573.41205 18.232201 -3572.8983 0 1206000 -3572.9015 -3572.9015 -27.033629 62.175148 -72.295465 -70.98057 -3572.9015 0 1206100 -3572.9016 -3572.9016 -41.603265 -6.2812116 -50.103306 -68.425277 -3572.9016 0 1206200 -3572.9016 -3572.9016 0.5169795 3.7675415 -0.22699937 -1.9896036 -3572.9016 0 1206300 -3572.9016 -3572.9016 -0.09963319 -0.19813327 -0.20486627 0.10409997 -3572.9016 0 1206400 -3572.9016 -3572.9016 -0.09584915 0.097848198 0.33448858 -0.71988423 -3572.9016 0 1206500 -3572.9016 -3572.9016 0.035544136 0.092260733 0.12063033 -0.10625866 -3572.9016 0 1206600 -3572.9016 -3572.9016 0.0019618219 0.0094715992 -0.012487563 0.0089014291 -3572.9016 0 1206629 -3572.9016 -3572.9016 -0.001232986 -0.0062285983 -7.9450693e-05 0.002609091 -3572.9016 0 Loop time of 1.39266 on 1 procs for 776 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 = -3572.83458349 -3572.90157297 -3572.90157297 Force two-norm initial, final = 20.4578 7.37053e-06 Force max component initial, final = 17.0944 6.57871e-06 Final line search alpha, max atom move = 1 6.57871e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95 | 0.95 | 0.95 | 0.0 | 68.21 Neigh | 0.2724 | 0.2724 | 0.2724 | 0.0 | 19.56 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 3.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.1137 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 260 Dangerous builds = 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 : 1206629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206629 -3573.889 -3573.889 -4618.4374 6937.6831 -8095.3023 -12697.693 -3573.889 0 1206700 -3573.9311 -3573.9311 -652.15647 -1293.721 -1012.7921 350.04367 -3573.9311 0 1206800 -3573.9323 -3573.9323 -25.404576 5.2141823 -33.741533 -47.686376 -3573.9323 0 1206900 -3573.9324 -3573.9324 2.4058398 4.5121593 1.2001235 1.5052366 -3573.9324 0 1207000 -3573.9324 -3573.9324 -0.12705497 -4.7247523 3.7771863 0.5664011 -3573.9324 0 1207100 -3573.9324 -3573.9324 -1.1516736 -3.1011081 1.1775958 -1.5315085 -3573.9324 0 1207200 -3573.9324 -3573.9324 0.040278068 0.1995452 0.16381383 -0.24252482 -3573.9324 0 1207300 -3573.9324 -3573.9324 0.12970746 0.090879299 0.064674888 0.2335682 -3573.9324 0 1207400 -3573.9324 -3573.9324 -0.0023213834 -0.0021947625 -0.0022619648 -0.002507423 -3573.9324 0 1207454 -3573.9324 -3573.9324 2.6531345e-05 -4.3758706e-05 -8.8415628e-05 0.00021176837 -3573.9324 0 Loop time of 1.49574 on 1 procs for 825 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 = -3573.88903421 -3573.93236813 -3573.93236813 Force two-norm initial, final = 18.0018 4.20551e-07 Force max component initial, final = 13.414 2.23727e-07 Final line search alpha, max atom move = 1 2.23727e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 70.71 Neigh | 0.24801 | 0.24801 | 0.24801 | 0.0 | 16.58 Comm | 0.059323 | 0.059323 | 0.059323 | 0.0 | 3.97 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.1298 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 238 Dangerous builds = 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 : 1207454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207454 -3574.3729 -3574.3729 -2003.3545 7952.0255 -8241.6433 -5720.4456 -3574.3729 0 1207500 -3574.3829 -3574.3829 -195.08883 -544.40539 168.02012 -208.88122 -3574.3829 0 1207600 -3574.3833 -3574.3833 7.4113365 20.329127 -14.566137 16.47102 -3574.3833 0 1207700 -3574.3833 -3574.3833 0.017782937 -1.4349192 1.6543148 -0.16604677 -3574.3833 0 1207800 -3574.3833 -3574.3833 0.27923944 -0.3874477 -2.2712251 3.4963911 -3574.3833 0 1207900 -3574.3833 -3574.3833 0.70618679 1.1026695 0.35638185 0.65950898 -3574.3833 0 1208000 -3574.3833 -3574.3833 -0.050952744 -0.096810225 0.018165577 -0.074213583 -3574.3833 0 1208100 -3574.3833 -3574.3833 -0.19417361 -0.24582404 -0.16081534 -0.17588144 -3574.3833 0 1208200 -3574.3833 -3574.3833 0.052738379 0.026525243 -0.049512166 0.18120206 -3574.3833 0 1208300 -3574.3833 -3574.3833 -0.00061482921 0.00080679633 -0.0014441742 -0.0012071097 -3574.3833 0 1208400 -3574.3833 -3574.3833 -5.2930021e-06 1.2208148e-05 -5.0758078e-06 -2.3011346e-05 -3574.3833 0 1208477 -3574.3833 -3574.3833 -3.2167579e-08 -4.1710343e-08 -3.7051646e-08 -1.7740749e-08 -3574.3833 0 Loop time of 1.65303 on 1 procs for 1023 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 = -3574.37293041 -3574.38334443 -3574.38334443 Force two-norm initial, final = 13.6521 1.37134e-10 Force max component initial, final = 8.70496 4.40407e-11 Final line search alpha, max atom move = 1 4.40407e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2589 | 1.2589 | 1.2589 | 0.0 | 76.16 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 10.80 Comm | 0.062826 | 0.062826 | 0.062826 | 0.0 | 3.80 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.06 Other | | 0.1516 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1208477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208477 -3573.96 -3573.96 2035.6271 8551.8026 -7654.3697 5209.4484 -3573.96 0 1208500 -3573.9677 -3573.9677 -204.16183 -434.13615 83.946544 -262.29589 -3573.9677 0 1208600 -3573.9685 -3573.9685 7.1545452 49.518377 -49.971703 21.916961 -3573.9685 0 1208700 -3573.9685 -3573.9685 4.6874814 6.9697149 15.352477 -8.2597475 -3573.9685 0 1208800 -3573.9685 -3573.9685 2.126987 0.71621485 2.5091815 3.1555647 -3573.9685 0 1208900 -3573.9685 -3573.9685 -0.33656984 -0.63605792 -0.3748012 0.0011496001 -3573.9685 0 1209000 -3573.9685 -3573.9685 -0.043561977 -0.33973133 0.44755331 -0.23850791 -3573.9685 0 1209100 -3573.9685 -3573.9685 -0.0022006008 -0.0030940267 -0.0068946151 0.0033868394 -3573.9685 0 1209200 -3573.9685 -3573.9685 -1.1958709e-06 -5.4253267e-05 -7.0146759e-05 0.00012081241 -3573.9685 0 1209247 -3573.9685 -3573.9685 -2.3660722e-07 -1.3231604e-06 -9.920242e-07 1.6053629e-06 -3573.9685 0 Loop time of 1.31631 on 1 procs for 770 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 = -3573.96003873 -3573.96847688 -3573.96847688 Force two-norm initial, final = 13.422 5.16108e-09 Force max component initial, final = 9.03186 1.69545e-09 Final line search alpha, max atom move = 1 1.69545e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93346 | 0.93346 | 0.93346 | 0.0 | 70.91 Neigh | 0.21773 | 0.21773 | 0.21773 | 0.0 | 16.54 Comm | 0.051566 | 0.051566 | 0.051566 | 0.0 | 3.92 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1126 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1209247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209247 -3572.4971 -3572.4971 6840.0736 8280.5453 -6397.5911 18637.267 -3572.4971 0 1209300 -3572.576 -3572.576 256.79657 866.16481 -229.30034 133.52525 -3572.576 0 1209400 -3572.5788 -3572.5788 -195.2277 -57.792648 -292.03324 -235.8572 -3572.5788 0 1209500 -3572.5789 -3572.5789 25.689846 40.780155 5.6256946 30.663688 -3572.5789 0 1209600 -3572.5789 -3572.5789 -14.427938 -51.479309 3.6253596 4.5701351 -3572.5789 0 1209700 -3572.5789 -3572.5789 0.31857694 4.3451854 0.65938288 -4.0488375 -3572.5789 0 1209800 -3572.5789 -3572.5789 -0.09052441 -0.10157379 -0.090910507 -0.07908893 -3572.5789 0 1209900 -3572.5789 -3572.5789 0.00047236462 0.0027529941 -0.0024531597 0.0011172595 -3572.5789 0 1210000 -3572.5789 -3572.5789 4.3125825e-05 0.00026007951 4.5550581e-05 -0.00017625261 -3572.5789 0 1210085 -3572.5789 -3572.5789 -1.1659092e-06 2.0472906e-06 -1.7745384e-06 -3.7704796e-06 -3572.5789 0 Loop time of 1.61855 on 1 procs for 838 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 = -3572.49711527 -3572.57892196 -3572.57892196 Force two-norm initial, final = 23.3951 4.92953e-09 Force max component initial, final = 19.6849 3.98214e-09 Final line search alpha, max atom move = 1 3.98214e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.088 | 1.088 | 1.088 | 0.0 | 67.22 Neigh | 0.32822 | 0.32822 | 0.32822 | 0.0 | 20.28 Comm | 0.064654 | 0.064654 | 0.064654 | 0.0 | 3.99 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.06 Other | | 0.1365 | | | 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: 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 = 294 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 : 1210085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210085 -3570.1485 -3570.1485 11316.273 7164.2741 -4683.3221 31467.866 -3570.1485 0 1210100 -3570.3269 -3570.3269 -7813.6169 -18067.811 -193.22404 -5179.8162 -3570.3269 0 1210200 -3570.3623 -3570.3623 -614.90507 349.9568 -618.65391 -1576.0181 -3570.3623 0 1210300 -3570.3644 -3570.3644 -33.342233 -73.349705 -19.27488 -7.4021151 -3570.3644 0 1210400 -3570.3645 -3570.3645 -4.0517116 2.193741 -14.581104 0.23222866 -3570.3645 0 1210500 -3570.3645 -3570.3645 4.2033511 -5.5172221 15.023307 3.1039685 -3570.3645 0 1210600 -3570.3645 -3570.3645 0.16381824 1.2008073 -0.40770947 -0.30164309 -3570.3645 0 1210700 -3570.3645 -3570.3645 -0.23894438 -0.42374931 -0.59018987 0.29710603 -3570.3645 0 1210800 -3570.3645 -3570.3645 0.0020557436 0.026284392 0.0034805454 -0.023597706 -3570.3645 0 1210900 -3570.3645 -3570.3645 -0.0016470016 0.014663717 -0.028426594 0.0088218725 -3570.3645 0 Loop time of 1.53785 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 = -3570.14852082 -3570.36453042 -3570.36453042 Force two-norm initial, final = 35.9554 3.58709e-05 Force max component initial, final = 33.2451 3.00477e-05 Final line search alpha, max atom move = 1 3.00477e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 65.19 Neigh | 0.34953 | 0.34953 | 0.34953 | 0.0 | 22.73 Comm | 0.062999 | 0.062999 | 0.062999 | 0.0 | 4.10 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.1218 | | | 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: 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 = 340 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210900 -3567.3026 -3567.3026 14404.256 5272.4607 -3041.9858 40982.292 -3567.3026 0 1211000 -3567.6417 -3567.6417 136.47173 -34.133186 183.62301 259.92537 -3567.6417 0 1211100 -3567.6439 -3567.6439 -31.84197 -42.365272 -98.479881 45.319243 -3567.6439 0 1211200 -3567.644 -3567.644 -19.630491 38.564303 -84.543274 -12.912501 -3567.644 0 1211300 -3567.6441 -3567.6441 -8.4188785 1.9179713 -18.86381 -8.3107964 -3567.6441 0 1211400 -3567.6441 -3567.6441 -4.7069995 -10.568936 11.313812 -14.865875 -3567.6441 0 1211500 -3567.6441 -3567.6441 -0.76421417 1.2222977 -1.8873318 -1.6276084 -3567.6441 0 1211600 -3567.6441 -3567.6441 -0.0085569327 0.038699258 0.0001085397 -0.064478596 -3567.6441 0 1211700 -3567.6441 -3567.6441 -0.00027418352 -0.00026419788 -0.00026978278 -0.00028856991 -3567.6441 0 1211800 -3567.6441 -3567.6441 -4.4136693e-06 -2.1210381e-05 -2.8348564e-05 3.6317937e-05 -3567.6441 0 1211897 -3567.6441 -3567.6441 1.3367022e-07 1.9194505e-07 7.3117357e-08 1.3594825e-07 -3567.6441 0 Loop time of 1.77917 on 1 procs for 997 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 = -3567.30255473 -3567.64405572 -3567.64405572 Force two-norm initial, final = 45.7202 3.06696e-10 Force max component initial, final = 43.3148 2.02993e-10 Final line search alpha, max atom move = 1 2.02993e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 70.17 Neigh | 0.30753 | 0.30753 | 0.30753 | 0.0 | 17.29 Comm | 0.069727 | 0.069727 | 0.069727 | 0.0 | 3.92 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1523 | | | 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: 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 = 290 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 : 1211897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211897 -3564.3445 -3564.3445 15547.556 3160.2482 -1768.4109 45250.832 -3564.3445 0 1211900 -3564.4059 -3564.4059 19681.547 7603.1748 6916.3492 44525.116 -3564.4059 0 1212000 -3564.7445 -3564.7445 618.34917 -114.76515 958.45007 1011.3626 -3564.7445 0 1212100 -3564.7473 -3564.7473 -17.381577 139.04849 -187.13843 -4.054792 -3564.7473 0 1212200 -3564.7473 -3564.7473 54.735055 117.49456 56.021055 -9.3104448 -3564.7473 0 1212300 -3564.7474 -3564.7474 -4.1564886 -4.9461284 -3.6546097 -3.8687277 -3564.7474 0 1212400 -3564.7474 -3564.7474 2.1253619 1.5263696 0.2507327 4.5989835 -3564.7474 0 1212500 -3564.7474 -3564.7474 0.091030606 -1.0531356 0.51671891 0.80950856 -3564.7474 0 1212600 -3564.7474 -3564.7474 0.070854732 0.28419716 0.20830282 -0.27993579 -3564.7474 0 1212700 -3564.7474 -3564.7474 0.0091006957 -0.073468687 0.019667606 0.081103168 -3564.7474 0 1212742 -3564.7474 -3564.7474 0.0058147448 0.0083110757 0.0046719054 0.0044612534 -3564.7474 0 Loop time of 1.56944 on 1 procs for 845 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 = -3564.34452114 -3564.74735915 -3564.74735915 Force two-norm initial, final = 50.111 1.35108e-05 Force max component initial, final = 47.8518 8.79501e-06 Final line search alpha, max atom move = 1 8.79501e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 67.73 Neigh | 0.31161 | 0.31161 | 0.31161 | 0.0 | 19.85 Comm | 0.062714 | 0.062714 | 0.062714 | 0.0 | 4.00 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.131 | | | 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: 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 = 296 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212742 -3561.5181 -3561.5181 15342.124 1187.9876 -870.30047 45708.685 -3561.5181 0 1212800 -3561.901 -3561.901 326.7207 -416.61741 160.17202 1236.6075 -3561.901 0 1212900 -3561.919 -3561.919 -84.744302 4.0549949 13.813794 -272.1017 -3561.919 0 1213000 -3561.9191 -3561.9191 25.519923 -78.654265 99.979849 55.234185 -3561.9191 0 1213100 -3561.9191 -3561.9191 -15.928814 -13.669253 13.753241 -47.870431 -3561.9191 0 1213200 -3561.9191 -3561.9191 0.88771299 1.1068691 0.82342442 0.73284549 -3561.9191 0 1213300 -3561.9191 -3561.9191 0.080472852 1.6812302 -0.46843541 -0.97137624 -3561.9191 0 1213400 -3561.9191 -3561.9191 0.012663035 0.0037662552 0.023837077 0.010385774 -3561.9191 0 1213500 -3561.9191 -3561.9191 0.00092337718 -0.031714942 0.049409916 -0.014924843 -3561.9191 0 1213558 -3561.9191 -3561.9191 -0.00017825644 -0.00022810044 -0.00014753168 -0.00015913721 -3561.9191 0 Loop time of 1.51662 on 1 procs for 816 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 = -3561.51807262 -3561.91911781 -3561.91911781 Force two-norm initial, final = 50.4549 3.61783e-07 Force max component initial, final = 48.3646 2.41533e-07 Final line search alpha, max atom move = 1 2.41533e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 66.19 Neigh | 0.32627 | 0.32627 | 0.32627 | 0.0 | 21.51 Comm | 0.062092 | 0.062092 | 0.062092 | 0.0 | 4.09 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.05 Other | | 0.1234 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 311 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 : 1213558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213558 -3558.9511 -3558.9511 14314.307 -81.534218 -312.2398 43336.696 -3558.9511 0 1213600 -3559.2866 -3559.2866 -1688.6567 -3680.9714 -863.62833 -521.37033 -3559.2866 0 1213700 -3559.3064 -3559.3064 -695.98499 -282.61449 -773.31668 -1032.0238 -3559.3064 0 1213800 -3559.307 -3559.307 93.636763 234.12199 89.906806 -43.118502 -3559.307 0 1213900 -3559.307 -3559.307 6.4317988 0.52267681 20.17323 -1.4005104 -3559.307 0 1214000 -3559.307 -3559.307 0.55387085 -4.2052518 9.2347721 -3.3679078 -3559.307 0 1214100 -3559.307 -3559.307 -3.7852972 -1.523689 6.1948581 -16.027061 -3559.307 0 1214200 -3559.307 -3559.307 0.064566488 0.053978774 0.037796936 0.10192375 -3559.307 0 1214300 -3559.307 -3559.307 -1.7657315e-05 -1.399528e-05 -1.7919063e-05 -2.1057602e-05 -3559.307 0 1214400 -3559.307 -3559.307 2.7406184e-07 7.8786915e-07 -8.9475156e-07 9.2906793e-07 -3559.307 0 1214410 -3559.307 -3559.307 3.6512479e-07 6.8980341e-07 2.9169073e-07 1.1388023e-07 -3559.307 0 Loop time of 1.59555 on 1 procs for 852 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 = -3558.95114485 -3559.30704672 -3559.30704672 Force two-norm initial, final = 47.7844 8.22358e-10 Force max component initial, final = 45.8832 7.30849e-10 Final line search alpha, max atom move = 1 7.30849e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 66.52 Neigh | 0.33632 | 0.33632 | 0.33632 | 0.0 | 21.08 Comm | 0.065513 | 0.065513 | 0.065513 | 0.0 | 4.11 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1314 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214410 -3556.6856 -3556.6856 12809.633 -987.21261 -85.522939 39501.635 -3556.6856 0 1214500 -3556.9771 -3556.9771 -122.88965 -217.6759 249.32796 -400.32102 -3556.9771 0 1214600 -3556.9798 -3556.9798 3.3832048 4.1404611 11.312852 -5.3036987 -3556.9798 0 1214700 -3556.9798 -3556.9798 -6.1598619 -5.30278 -13.761704 0.58489818 -3556.9798 0 1214800 -3556.9798 -3556.9798 -8.0672494 -9.8870544 -10.225213 -4.0894804 -3556.9798 0 1214900 -3556.9798 -3556.9798 -17.775568 -11.309312 -26.665113 -15.352277 -3556.9798 0 1215000 -3556.9798 -3556.9798 0.15066681 0.45748712 0.17865965 -0.18414635 -3556.9798 0 1215100 -3556.9798 -3556.9798 -0.26278206 -0.075992415 -0.32472282 -0.38763095 -3556.9798 0 1215200 -3556.9798 -3556.9798 0.00049529279 0.00076974866 -0.00073880848 0.0014549382 -3556.9798 0 1215300 -3556.9798 -3556.9798 -7.3048886e-06 -1.7947257e-06 -1.3022413e-05 -7.0975268e-06 -3556.9798 0 1215400 -3556.9798 -3556.9798 1.3429796e-07 3.8706958e-08 2.4511676e-07 1.1907014e-07 -3556.9798 0 1215500 -3556.9798 -3556.9798 -6.0373346e-08 1.4350508e-07 -2.6567172e-07 -5.8953399e-08 -3556.9798 0 1215541 -3556.9798 -3556.9798 6.6308575e-08 7.573952e-08 3.1621209e-09 1.2002408e-07 -3556.9798 0 Loop time of 2.01952 on 1 procs for 1131 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 = -3556.68555814 -3556.97982907 -3556.97982907 Force two-norm initial, final = 43.5335 1.53621e-10 Force max component initial, final = 41.8477 1.2715e-10 Final line search alpha, max atom move = 1 1.2715e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 70.61 Neigh | 0.33766 | 0.33766 | 0.33766 | 0.0 | 16.72 Comm | 0.080427 | 0.080427 | 0.080427 | 0.0 | 3.98 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.06 Other | | 0.174 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 317 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 : 1215541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215541 -3557.332 -3557.332 -1835.0229 -535.79853 537.4359 -5506.7061 -3557.332 0 1215600 -3557.3383 -3557.3383 -14.643249 -61.816226 35.168941 -17.282462 -3557.3383 0 1215700 -3557.3386 -3557.3386 4.6112823 9.4439604 7.8347765 -3.4448899 -3557.3386 0 1215800 -3557.3386 -3557.3386 5.0749996 6.024611 6.2533903 2.9469973 -3557.3386 0 1215900 -3557.3386 -3557.3386 -0.16629971 -0.87306838 0.58412821 -0.20995897 -3557.3386 0 1216000 -3557.3386 -3557.3386 -0.32215389 -0.42912836 -0.3964275 -0.14090582 -3557.3386 0 1216100 -3557.3386 -3557.3386 -0.078899293 -0.10024181 -0.10670738 -0.029748692 -3557.3386 0 1216130 -3557.3386 -3557.3386 -0.097317154 -0.11271693 -0.16894879 -0.010285749 -3557.3386 0 Loop time of 1.08227 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.33196282 -3557.33862933 -3557.33862933 Force two-norm initial, final = 6.11544 0.00028378 Force max component initial, final = 5.83706 0.000179067 Final line search alpha, max atom move = 1 0.000179067 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77382 | 0.77382 | 0.77382 | 0.0 | 71.50 Neigh | 0.16817 | 0.16817 | 0.16817 | 0.0 | 15.54 Comm | 0.042197 | 0.042197 | 0.042197 | 0.0 | 3.90 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.09732 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1216130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216130 -3555.0967 -3555.0967 11187.303 -1331.9934 169.52195 34724.381 -3555.0967 0 1216200 -3555.3202 -3555.3202 734.87312 2445.6695 -792.47439 551.42421 -3555.3202 0 1216300 -3555.3237 -3555.3237 -298.24248 -449.38941 836.94684 -1282.2849 -3555.3237 0 1216400 -3555.324 -3555.324 -35.643229 31.22277 8.2267014 -146.37916 -3555.324 0 1216500 -3555.324 -3555.324 -4.1778252 -10.160147 6.5366783 -8.9100067 -3555.324 0 1216600 -3555.324 -3555.324 3.3082061 4.3905401 4.0588036 1.4752745 -3555.324 0 1216700 -3555.324 -3555.324 0.13341502 0.12671309 0.10836814 0.16516384 -3555.324 0 1216800 -3555.324 -3555.324 2.0497672e-05 0.00017463489 -4.9910067e-05 -6.3231804e-05 -3555.324 0 1216900 -3555.324 -3555.324 -2.464521e-05 -4.5624656e-05 -4.8852566e-06 -2.3425718e-05 -3555.324 0 1217000 -3555.324 -3555.324 5.4291817e-09 7.4616224e-08 -2.3058113e-08 -3.5270565e-08 -3555.324 0 Loop time of 1.6613 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.09671457 -3555.32403127 -3555.32403127 Force two-norm initial, final = 38.2593 9.69945e-11 Force max component initial, final = 36.8042 7.91305e-11 Final line search alpha, max atom move = 1 7.91305e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 65.26 Neigh | 0.37395 | 0.37395 | 0.37395 | 0.0 | 22.51 Comm | 0.068328 | 0.068328 | 0.068328 | 0.0 | 4.11 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.1338 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 366 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217000 -3553.4501 -3553.4501 9348.6632 -1758.2246 191.45734 29612.757 -3553.4501 0 1217100 -3553.6164 -3553.6164 -96.172854 -134.4442 -104.33819 -49.736172 -3553.6164 0 1217200 -3553.6174 -3553.6174 64.097842 189.0583 135.90352 -132.66829 -3553.6174 0 1217300 -3553.6174 -3553.6174 0.55224409 -4.7634047 0.67474798 5.7453889 -3553.6174 0 1217400 -3553.6174 -3553.6174 -10.489558 -22.540768 -13.498469 4.5705648 -3553.6174 0 1217500 -3553.6174 -3553.6174 -0.71217514 -0.30389142 1.1081037 -2.9407377 -3553.6174 0 1217600 -3553.6174 -3553.6174 -0.057591474 -0.17201311 0.14147882 -0.14224013 -3553.6174 0 1217700 -3553.6174 -3553.6174 -0.026991604 -0.014966396 -0.038164543 -0.027843874 -3553.6174 0 1217800 -3553.6174 -3553.6174 -8.646015e-05 -0.00025455458 9.3286224e-05 -9.8112093e-05 -3553.6174 0 1217900 -3553.6174 -3553.6174 -7.756496e-06 -6.0489691e-06 -9.4921233e-06 -7.7283957e-06 -3553.6174 0 1217918 -3553.6174 -3553.6174 -2.2601637e-07 -2.9876141e-07 -1.5749715e-07 -2.2179057e-07 -3553.6174 0 Loop time of 1.60684 on 1 procs for 918 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 = -3553.45011527 -3553.6174439 -3553.6174439 Force two-norm initial, final = 32.6543 7.14093e-10 Force max component initial, final = 31.4023 3.16971e-10 Final line search alpha, max atom move = 1 3.16971e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 69.54 Neigh | 0.29236 | 0.29236 | 0.29236 | 0.0 | 18.19 Comm | 0.063233 | 0.063233 | 0.063233 | 0.0 | 3.94 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.06 Other | | 0.1327 | | | 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: 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 = 286 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217918 -3552.0939 -3552.0939 7707.9834 -1792.9453 319.66361 24597.232 -3552.0939 0 1218000 -3552.2085 -3552.2085 -413.46617 -609.0005 101.97237 -733.37037 -3552.2085 0 1218100 -3552.2105 -3552.2105 -7.5804641 -24.966515 -17.629791 19.854913 -3552.2105 0 1218200 -3552.2106 -3552.2106 -12.147029 -4.1765202 -36.225351 3.9607852 -3552.2106 0 1218300 -3552.2106 -3552.2106 -3.3786446 -3.6367833 -1.0503907 -5.4487599 -3552.2106 0 1218400 -3552.2106 -3552.2106 -0.31661059 -0.63608622 -1.3213526 1.007607 -3552.2106 0 1218500 -3552.2106 -3552.2106 -0.55905141 -0.61889042 -0.60371291 -0.45455091 -3552.2106 0 1218600 -3552.2106 -3552.2106 0.021644365 0.037870606 0.026673185 0.00038930428 -3552.2106 0 1218700 -3552.2106 -3552.2106 0.00023585761 0.0010099417 0.00062396798 -0.00092633687 -3552.2106 0 1218800 -3552.2106 -3552.2106 2.0100075e-07 4.6725155e-07 -1.8243156e-07 3.1818228e-07 -3552.2106 0 1218839 -3552.2106 -3552.2106 -2.0001215e-08 -1.4053479e-08 7.2993163e-08 -1.1894333e-07 -3552.2106 0 Loop time of 1.66326 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 = -3552.0939346 -3552.21056518 -3552.21056518 Force two-norm initial, final = 27.1387 2.54845e-10 Force max component initial, final = 26.0951 1.26187e-10 Final line search alpha, max atom move = 1 1.26187e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 69.81 Neigh | 0.29548 | 0.29548 | 0.29548 | 0.0 | 17.77 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 3.92 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1402 | | | 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: 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 = 282 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218839 -3551.0141 -3551.0141 6135.9155 -1532.4155 254.49308 19685.669 -3551.0141 0 1218900 -3551.0873 -3551.0873 -432.35195 -160.42277 -712.15996 -424.4731 -3551.0873 0 1219000 -3551.0897 -3551.0897 0.055183133 0.10234598 -0.59534546 0.65854887 -3551.0897 0 1219100 -3551.0897 -3551.0897 -33.449661 -24.548173 -45.108349 -30.692461 -3551.0897 0 1219200 -3551.0897 -3551.0897 1.3730159 8.1953593 3.7993181 -7.8756298 -3551.0897 0 1219300 -3551.0897 -3551.0897 0.71341004 0.58760989 -1.0022034 2.5548236 -3551.0897 0 1219400 -3551.0897 -3551.0897 -0.21158235 -0.13476849 -0.58279446 0.082815917 -3551.0897 0 1219478 -3551.0897 -3551.0897 -0.15484271 -0.10548023 -0.48212119 0.12307329 -3551.0897 0 Loop time of 1.20537 on 1 procs for 639 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 = -3551.01407604 -3551.08967521 -3551.08967521 Force two-norm initial, final = 21.7196 0.000688369 Force max component initial, final = 20.8923 0.000511813 Final line search alpha, max atom move = 1 0.000511813 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79551 | 0.79551 | 0.79551 | 0.0 | 66.00 Neigh | 0.26374 | 0.26374 | 0.26374 | 0.0 | 21.88 Comm | 0.048923 | 0.048923 | 0.048923 | 0.0 | 4.06 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.09642 | | | 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: 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 = 248 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 : 1219478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219478 -3550.1988 -3550.1988 4420.1714 -1524.8648 104.62514 14680.754 -3550.1988 0 1219500 -3550.2373 -3550.2373 727.79929 2445.9977 -1258.9357 996.33586 -3550.2373 0 1219600 -3550.2421 -3550.2421 75.527893 -103.5628 104.4616 225.68488 -3550.2421 0 1219700 -3550.2421 -3550.2421 -41.204686 -44.434535 -27.913152 -51.266369 -3550.2421 0 1219800 -3550.2421 -3550.2421 -2.8035321 3.4709622 -12.580704 0.69914549 -3550.2421 0 1219900 -3550.2421 -3550.2421 -8.7455491 8.7010895 -41.957688 7.0199516 -3550.2421 0 1220000 -3550.2421 -3550.2421 -0.57365502 1.7296204 -1.1995219 -2.2510636 -3550.2421 0 1220100 -3550.2421 -3550.2421 0.0053717001 0.03797785 -0.027686184 0.0058234343 -3550.2421 0 1220200 -3550.2421 -3550.2421 -0.0037819535 -0.0038196934 -0.0034280164 -0.0040981508 -3550.2421 0 1220300 -3550.2421 -3550.2421 1.0670414e-06 8.8117217e-07 9.6067894e-07 1.3592732e-06 -3550.2421 0 1220400 -3550.2421 -3550.2421 -5.8549701e-08 -7.6219367e-08 -5.5388429e-08 -4.4041306e-08 -3550.2421 0 1220403 -3550.2421 -3550.2421 2.1825993e-07 4.2991488e-07 4.1680442e-08 1.8318448e-07 -3550.2421 0 Loop time of 1.60637 on 1 procs for 925 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 = -3550.19875067 -3550.24213368 -3550.24213368 Force two-norm initial, final = 16.2413 5.15849e-10 Force max component initial, final = 15.5854 4.56524e-10 Final line search alpha, max atom move = 1 4.56524e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 72.22 Neigh | 0.24337 | 0.24337 | 0.24337 | 0.0 | 15.15 Comm | 0.061584 | 0.061584 | 0.061584 | 0.0 | 3.83 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.09 Other | | 0.1397 | | | 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: 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 = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220403 -3549.6355 -3549.6355 3082.8399 -975.31215 11.970246 10211.862 -3549.6355 0 1220500 -3549.6564 -3549.6564 6.9219629 -32.475151 -243.09794 296.33898 -3549.6564 0 1220600 -3549.6565 -3549.6565 36.049332 0.32895162 114.11084 -6.2917972 -3549.6565 0 1220700 -3549.6565 -3549.6565 -2.0617654 -4.330124 1.3324642 -3.1876363 -3549.6565 0 1220800 -3549.6565 -3549.6565 -0.064379615 0.36313341 -0.7693616 0.21308934 -3549.6565 0 1220900 -3549.6565 -3549.6565 0.00026632626 -0.0010691109 0.00067679717 0.0011912925 -3549.6565 0 1221000 -3549.6565 -3549.6565 -1.8613168e-05 -1.6401066e-05 -2.4553936e-05 -1.4884503e-05 -3549.6565 0 1221100 -3549.6565 -3549.6565 2.0852515e-06 4.3187294e-06 3.9718136e-06 -2.0347886e-06 -3549.6565 0 1221200 -3549.6565 -3549.6565 -4.6963715e-08 -4.6252898e-07 1.614814e-07 1.6015643e-07 -3549.6565 0 1221221 -3549.6565 -3549.6565 -6.1650643e-07 -1.1099406e-06 -4.9408876e-07 -2.4548991e-07 -3549.6565 0 Loop time of 1.3651 on 1 procs for 818 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.63548293 -3549.65648936 -3549.65648936 Force two-norm initial, final = 11.2804 1.31957e-09 Force max component initial, final = 10.8437 1.17882e-09 Final line search alpha, max atom move = 1 1.17882e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99443 | 0.99443 | 0.99443 | 0.0 | 72.85 Neigh | 0.19943 | 0.19943 | 0.19943 | 0.0 | 14.61 Comm | 0.052647 | 0.052647 | 0.052647 | 0.0 | 3.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1176 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 192 Dangerous builds = 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 : 1221221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221221 -3549.3156 -3549.3156 1730.8797 -557.53983 70.259418 5679.9194 -3549.3156 0 1221300 -3549.3222 -3549.3222 -84.332318 -39.692548 -163.38076 -49.923652 -3549.3222 0 1221400 -3549.3224 -3549.3224 -0.03387773 1.4646062 0.0092808044 -1.5755202 -3549.3224 0 1221500 -3549.3224 -3549.3224 -1.5547192 -3.2850974 -4.3390844 2.9600243 -3549.3224 0 1221600 -3549.3224 -3549.3224 -0.013575447 -0.016228309 -0.019596527 -0.0049015049 -3549.3224 0 1221700 -3549.3224 -3549.3224 -0.025655709 -0.025793124 -0.021526833 -0.02964717 -3549.3224 0 1221800 -3549.3224 -3549.3224 0.0073351642 0.010151616 0.0026786286 0.0091752477 -3549.3224 0 1221900 -3549.3224 -3549.3224 0.00067812713 -0.0076286476 -0.0035746171 0.013237646 -3549.3224 0 1222000 -3549.3224 -3549.3224 -3.3135132e-06 -4.3499668e-06 -4.6916724e-06 -8.989004e-07 -3549.3224 0 1222007 -3549.3224 -3549.3224 3.023604e-07 2.4779699e-06 -2.7808329e-06 1.2099443e-06 -3549.3224 0 Loop time of 1.34207 on 1 procs for 786 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.31564236 -3549.32240468 -3549.32240468 Force two-norm initial, final = 6.2823 5.16231e-09 Force max component initial, final = 6.03231 2.95361e-09 Final line search alpha, max atom move = 1 2.95361e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9893 | 0.9893 | 0.9893 | 0.0 | 73.71 Neigh | 0.18005 | 0.18005 | 0.18005 | 0.0 | 13.42 Comm | 0.051292 | 0.051292 | 0.051292 | 0.0 | 3.82 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.1204 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 168 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 : 1222007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222007 -3549.2366 -3549.2366 590.46713 127.22101 118.03492 1526.1455 -3549.2366 0 1222100 -3549.237 -3549.237 -3.3757403 0.4152577 3.002822 -13.545301 -3549.237 0 1222200 -3549.237 -3549.237 -7.783875 -18.848798 -1.0223313 -3.4804957 -3549.237 0 1222300 -3549.237 -3549.237 1.7565934 3.0849317 1.1333676 1.0514807 -3549.237 0 1222400 -3549.237 -3549.237 0.03053358 -0.20343223 -0.26182734 0.55686032 -3549.237 0 1222500 -3549.237 -3549.237 0.049677766 0.055908342 0.019867118 0.073257838 -3549.237 0 1222600 -3549.237 -3549.237 -0.00015153586 0.0014017149 -0.0011951444 -0.00066117803 -3549.237 0 1222700 -3549.237 -3549.237 -1.1747153e-05 4.2723824e-05 -9.6434612e-05 1.8469328e-05 -3549.237 0 1222717 -3549.237 -3549.237 1.5747349e-05 1.8666565e-05 1.2896887e-05 1.5678594e-05 -3549.237 0 Loop time of 1.1707 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.23656899 -3549.23704823 -3549.23704823 Force two-norm initial, final = 1.6873 3.32566e-08 Force max component initial, final = 1.62098 1.98271e-08 Final line search alpha, max atom move = 1 1.98271e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90919 | 0.90919 | 0.90919 | 0.0 | 77.66 Neigh | 0.10895 | 0.10895 | 0.10895 | 0.0 | 9.31 Comm | 0.043486 | 0.043486 | 0.043486 | 0.0 | 3.71 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1082 | | | 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: 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 = 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 : 1222717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222717 -3549.3973 -3549.3973 -810.4451 257.06873 -85.699315 -2602.7047 -3549.3973 0 1222800 -3549.3988 -3549.3988 -23.719852 43.803934 -67.524391 -47.439099 -3549.3988 0 1222900 -3549.3988 -3549.3988 1.832571 2.6216582 0.83787906 2.0381757 -3549.3988 0 1223000 -3549.3988 -3549.3988 0.19697502 -0.37460419 0.29054246 0.6749868 -3549.3988 0 1223100 -3549.3988 -3549.3988 -0.083143397 -0.011135261 -0.19048287 -0.047812057 -3549.3988 0 1223200 -3549.3988 -3549.3988 -0.016358752 -0.0043040863 -0.010504301 -0.034267868 -3549.3988 0 1223300 -3549.3988 -3549.3988 -0.0059684552 -0.0030217184 -0.0055924983 -0.009291149 -3549.3988 0 1223400 -3549.3988 -3549.3988 -0.0046775779 -0.0050515996 -0.0031110667 -0.0058700672 -3549.3988 0 1223500 -3549.3988 -3549.3988 4.2127949e-07 4.2221944e-07 4.6175713e-07 3.7986189e-07 -3549.3988 0 1223600 -3549.3988 -3549.3988 -8.865461e-08 2.5871757e-09 -1.9059508e-07 -7.7955926e-08 -3549.3988 0 1223639 -3549.3988 -3549.3988 2.6788134e-08 5.4082591e-08 2.1507063e-08 4.7747468e-09 -3549.3988 0 Loop time of 1.53001 on 1 procs for 922 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.39730944 -3549.39882491 -3549.39882491 Force two-norm initial, final = 2.88402 9.06488e-11 Force max component initial, final = 2.76452 5.74423e-11 Final line search alpha, max atom move = 1 5.74423e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 78.43 Neigh | 0.129 | 0.129 | 0.129 | 0.0 | 8.43 Comm | 0.055901 | 0.055901 | 0.055901 | 0.0 | 3.65 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.07 Other | | 0.1439 | | | 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: 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 = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223639 -3549.7977 -3549.7977 -2098.8728 605.2085 -100.17211 -6801.6547 -3549.7977 0 1223700 -3549.8073 -3549.8073 -20.906453 -422.67622 316.21772 43.739143 -3549.8073 0 1223800 -3549.8076 -3549.8076 39.808118 34.845222 43.1016 41.477532 -3549.8076 0 1223900 -3549.8076 -3549.8076 -2.0887401 -0.92417544 -8.0033928 2.6613479 -3549.8076 0 1224000 -3549.8076 -3549.8076 -0.65369466 -1.9179772 -0.30802366 0.2649169 -3549.8076 0 1224100 -3549.8076 -3549.8076 -0.063326232 0.45232281 -0.76405972 0.12175822 -3549.8076 0 1224200 -3549.8076 -3549.8076 0.12782703 0.17663001 0.093465049 0.11338602 -3549.8076 0 1224300 -3549.8076 -3549.8076 -0.019688834 -0.02758431 0.030588697 -0.06207089 -3549.8076 0 1224400 -3549.8076 -3549.8076 0.0012207944 -0.00016574322 0.0031518946 0.00067623197 -3549.8076 0 1224500 -3549.8076 -3549.8076 -7.4086112e-06 6.5010947e-05 -6.6484548e-07 -8.6571935e-05 -3549.8076 0 1224600 -3549.8076 -3549.8076 -1.9264813e-05 -1.9070534e-05 -2.6804302e-05 -1.1919604e-05 -3549.8076 0 1224695 -3549.8076 -3549.8076 -9.6532536e-08 -7.6783411e-08 -8.3499982e-08 -1.2931421e-07 -3549.8076 0 Loop time of 1.74894 on 1 procs for 1056 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 = -3549.79767498 -3549.80764273 -3549.80764273 Force two-norm initial, final = 7.5073 2.42872e-10 Force max component initial, final = 7.22421 1.37348e-10 Final line search alpha, max atom move = 1 1.37348e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 76.22 Neigh | 0.19308 | 0.19308 | 0.19308 | 0.0 | 11.04 Comm | 0.065008 | 0.065008 | 0.065008 | 0.0 | 3.72 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.06 Other | | 0.1565 | | | 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: 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 = 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 : 1224695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224695 -3550.4443 -3550.4443 -3347.5718 853.4717 -85.211208 -10810.976 -3550.4443 0 1224700 -3550.4605 -3550.4605 -4596.1741 -2448.1537 -2654.1752 -8686.1933 -3550.4605 0 1224800 -3550.4699 -3550.4699 519.61392 722.14283 -199.69692 1036.3958 -3550.4699 0 1224900 -3550.47 -3550.47 3.9510398 -19.292875 45.754172 -14.608177 -3550.47 0 1225000 -3550.47 -3550.47 1.5493882 2.0444448 1.565382 1.0383377 -3550.47 0 1225100 -3550.47 -3550.47 3.3747795 3.0398307 5.8002439 1.2842638 -3550.47 0 1225200 -3550.47 -3550.47 0.041392 0.29382232 -0.06808711 -0.10155921 -3550.47 0 1225300 -3550.47 -3550.47 -0.035883392 -0.060087483 -0.069534561 0.021971869 -3550.47 0 1225400 -3550.47 -3550.47 0.070750706 0.17815567 0.024656794 0.0094396578 -3550.47 0 1225500 -3550.47 -3550.47 0.00020753822 0.0021205936 0.0021679422 -0.0036659212 -3550.47 0 1225600 -3550.47 -3550.47 1.0084999e-05 9.374227e-06 1.309051e-05 7.7902589e-06 -3550.47 0 1225696 -3550.47 -3550.47 1.3091463e-08 2.9177528e-07 -6.6233359e-07 4.098327e-07 -3550.47 0 Loop time of 1.66838 on 1 procs for 1001 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 = -3550.44434666 -3550.47004205 -3550.47004205 Force two-norm initial, final = 11.9236 8.98856e-10 Force max component initial, final = 11.4813 7.0328e-10 Final line search alpha, max atom move = 1 7.0328e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 75.14 Neigh | 0.20634 | 0.20634 | 0.20634 | 0.0 | 12.37 Comm | 0.061712 | 0.061712 | 0.061712 | 0.0 | 3.70 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.06 Other | | 0.1454 | | | 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: 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 = 200 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 : 1225696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225696 -3551.3476 -3551.3476 -4594.4264 1203.1928 -227.46187 -14759.01 -3551.3476 0 1225700 -3551.3744 -3551.3744 5766.9409 8634.1614 12436.965 -3770.3032 -3551.3744 0 1225800 -3551.3961 -3551.3961 -1103.9984 -1017.5619 -2432.4436 138.01013 -3551.3961 0 1225900 -3551.3965 -3551.3965 -9.1351668 -53.002469 -8.4804801 34.077449 -3551.3965 0 1226000 -3551.3965 -3551.3965 1.9444031 4.5162555 1.3793237 -0.062370077 -3551.3965 0 1226100 -3551.3965 -3551.3965 4.2117112 -1.6486473 -8.2953361 22.579117 -3551.3965 0 1226200 -3551.3965 -3551.3965 -17.038135 -3.6455884 -26.402796 -21.066022 -3551.3965 0 1226300 -3551.3965 -3551.3965 -0.12964869 2.0996971 -0.61377579 -1.8748674 -3551.3965 0 1226400 -3551.3965 -3551.3965 -0.14791778 -0.075316004 -0.26187033 -0.10656701 -3551.3965 0 1226500 -3551.3965 -3551.3965 0.00073589646 0.0030477643 0.00074669121 -0.0015867662 -3551.3965 0 1226571 -3551.3965 -3551.3965 -5.2425386e-05 0.00011597523 -7.0838796e-05 -0.00020241259 -3551.3965 0 Loop time of 1.64623 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.34764274 -3551.39653278 -3551.39653278 Force two-norm initial, final = 16.2843 4.43195e-07 Force max component initial, final = 15.6712 2.14921e-07 Final line search alpha, max atom move = 1 2.14921e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 68.03 Neigh | 0.32643 | 0.32643 | 0.32643 | 0.0 | 19.83 Comm | 0.065352 | 0.065352 | 0.065352 | 0.0 | 3.97 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.05 Other | | 0.1334 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 312 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226571 -3552.5203 -3552.5203 -5763.0739 1439.8952 -203.36172 -18525.755 -3552.5203 0 1226600 -3552.5908 -3552.5908 292.88647 738.47554 -212.79092 352.97479 -3552.5908 0 1226700 -3552.5994 -3552.5994 -7.8141376 -17.838696 57.376105 -62.979822 -3552.5994 0 1226800 -3552.5996 -3552.5996 -54.929802 -19.126535 -98.172159 -47.490712 -3552.5996 0 1226900 -3552.5996 -3552.5996 1.1777792 7.0570802 -9.1605016 5.6367589 -3552.5996 0 1227000 -3552.5996 -3552.5996 -2.8915789 0.18217073 -3.4585529 -5.3983544 -3552.5996 0 1227100 -3552.5996 -3552.5996 -0.61514424 -0.028484486 -1.7622146 -0.054733642 -3552.5996 0 1227200 -3552.5996 -3552.5996 -0.37141909 -0.5807514 -0.1883472 -0.34515866 -3552.5996 0 1227300 -3552.5996 -3552.5996 -0.040941521 -0.0092449629 -0.062772374 -0.050807227 -3552.5996 0 1227400 -3552.5996 -3552.5996 -0.00015513841 0.0031547836 0.00076940109 -0.0043895999 -3552.5996 0 1227500 -3552.5996 -3552.5996 -6.5699046e-06 -1.9172032e-05 -5.1043345e-06 4.5666532e-06 -3552.5996 0 1227600 -3552.5996 -3552.5996 -1.1397854e-06 -1.8845637e-06 -6.7983003e-07 -8.5496234e-07 -3552.5996 0 1227700 -3552.5996 -3552.5996 -1.9825624e-07 -6.891032e-07 -4.7756697e-07 5.7190144e-07 -3552.5996 0 1227719 -3552.5996 -3552.5996 -1.6291826e-07 -1.1271191e-07 7.560708e-08 -4.5164994e-07 -3552.5996 0 Loop time of 2.01777 on 1 procs for 1148 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 = -3552.52025435 -3552.59958435 -3552.59958435 Force two-norm initial, final = 20.4448 5.20165e-10 Force max component initial, final = 19.6656 4.79439e-10 Final line search alpha, max atom move = 1 4.79439e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4785 | 1.4785 | 1.4785 | 0.0 | 73.27 Neigh | 0.28465 | 0.28465 | 0.28465 | 0.0 | 14.11 Comm | 0.07694 | 0.07694 | 0.07694 | 0.0 | 3.81 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.06 Other | | 0.1762 | | | 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: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 265 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227719 -3553.9749 -3553.9749 -7122.2511 1387.3969 -303.0915 -22451.059 -3553.9749 0 1227800 -3554.0912 -3554.0912 267.61129 54.479249 528.33098 220.02364 -3554.0912 0 1227900 -3554.093 -3554.093 -7.2895271 -21.369489 2.9867575 -3.4858498 -3554.093 0 1228000 -3554.093 -3554.093 -10.867162 -8.9262449 -15.346936 -8.3283063 -3554.093 0 1228100 -3554.093 -3554.093 -3.1441558 0.17784216 -3.6550187 -5.9552908 -3554.093 0 1228200 -3554.093 -3554.093 0.50759163 0.74968464 0.46001985 0.31307042 -3554.093 0 1228300 -3554.093 -3554.093 0.017814588 0.35267858 -0.19428733 -0.10494748 -3554.093 0 1228400 -3554.093 -3554.093 -0.15897633 -0.18690277 -0.37338605 0.083359834 -3554.093 0 1228500 -3554.093 -3554.093 0.0037180072 0.0071108217 0.00061799429 0.0034252055 -3554.093 0 1228600 -3554.093 -3554.093 -5.1960673e-07 -0.00014544864 0.00015279375 -8.9039296e-06 -3554.093 0 1228628 -3554.093 -3554.093 -1.6069307e-08 5.9298641e-07 5.329306e-07 -1.1741249e-06 -3554.093 0 Loop time of 1.61169 on 1 procs for 909 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 = -3553.97488346 -3554.09303866 -3554.09303866 Force two-norm initial, final = 24.7477 2.76905e-09 Force max component initial, final = 23.8247 1.24596e-09 Final line search alpha, max atom move = 1 1.24596e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 72.94 Neigh | 0.23154 | 0.23154 | 0.23154 | 0.0 | 14.37 Comm | 0.061724 | 0.061724 | 0.061724 | 0.0 | 3.83 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.06 Other | | 0.1417 | | | 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: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 210 Dangerous builds = 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 : 1228628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228628 -3555.7245 -3555.7245 -8335.7587 1353.6116 -253.2805 -26107.607 -3555.7245 0 1228700 -3555.8848 -3555.8848 -45.870768 2752.3915 -2812.7242 -77.279643 -3555.8848 0 1228800 -3555.888 -3555.888 188.74043 124.04099 209.58373 232.59657 -3555.888 0 1228900 -3555.8882 -3555.8882 54.761818 38.842958 62.771048 62.671449 -3555.8882 0 1229000 -3555.8882 -3555.8882 -10.180549 -14.031131 -5.9908538 -10.519662 -3555.8882 0 1229100 -3555.8882 -3555.8882 3.7129328 2.7156906 5.5419686 2.8811393 -3555.8882 0 1229200 -3555.8882 -3555.8882 1.6300967 0.72880008 2.5308125 1.6306774 -3555.8882 0 1229300 -3555.8882 -3555.8882 1.0160787 0.65641674 1.6207127 0.77110658 -3555.8882 0 1229400 -3555.8882 -3555.8882 0.00097533702 0.00068955204 0.0032974244 -0.0010609654 -3555.8882 0 1229500 -3555.8882 -3555.8882 2.499453e-06 1.7267895e-05 -1.3365595e-05 3.5960596e-06 -3555.8882 0 1229600 -3555.8882 -3555.8882 1.2906918e-07 -1.9749324e-08 2.1741013e-08 3.8521584e-07 -3555.8882 0 1229612 -3555.8882 -3555.8882 2.4339566e-08 -1.8422518e-08 -9.2513518e-08 1.8395473e-07 -3555.8882 0 Loop time of 1.87599 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.72447743 -3555.88818719 -3555.88818719 Force two-norm initial, final = 28.7704 3.86013e-10 Force max component initial, final = 27.6941 1.95134e-10 Final line search alpha, max atom move = 1 1.95134e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 67.81 Neigh | 0.37416 | 0.37416 | 0.37416 | 0.0 | 19.94 Comm | 0.074112 | 0.074112 | 0.074112 | 0.0 | 3.95 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.1543 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 340 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 : 1229612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229612 -3557.7761 -3557.7761 -9591.3001 1020.1972 -241.24944 -29552.848 -3557.7761 0 1229700 -3557.9886 -3557.9886 -186.34059 -239.25442 -206.38717 -113.38017 -3557.9886 0 1229800 -3557.9906 -3557.9906 -81.371179 -80.18995 -122.63935 -41.284235 -3557.9906 0 1229900 -3557.9907 -3557.9907 8.0153119 23.748255 -6.3143247 6.612005 -3557.9907 0 1230000 -3557.9907 -3557.9907 0.62372173 -0.3170054 0.096078363 2.0920922 -3557.9907 0 1230100 -3557.9907 -3557.9907 -0.32250117 -0.44291156 -0.81197126 0.2873793 -3557.9907 0 1230200 -3557.9907 -3557.9907 -0.10624754 -0.11507051 -0.27511198 0.071439878 -3557.9907 0 1230300 -3557.9907 -3557.9907 0.030565736 0.32078202 -0.11238545 -0.11669936 -3557.9907 0 1230319 -3557.9907 -3557.9907 -0.015418944 -0.17914681 0.17096509 -0.038075121 -3557.9907 0 Loop time of 1.3253 on 1 procs for 707 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 = -3557.77611476 -3557.99068107 -3557.99068107 Force two-norm initial, final = 32.554 0.000266568 Force max component initial, final = 31.3342 0.000189832 Final line search alpha, max atom move = 1 0.000189832 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9045 | 0.9045 | 0.9045 | 0.0 | 68.25 Neigh | 0.25902 | 0.25902 | 0.25902 | 0.0 | 19.54 Comm | 0.052589 | 0.052589 | 0.052589 | 0.0 | 3.97 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.1083 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1230319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230319 -3560.1259 -3560.1259 -10559.368 724.11352 35.631422 -32437.849 -3560.1259 0 1230400 -3560.3846 -3560.3846 -413.53653 1973.3235 -1743.5521 -1470.381 -3560.3846 0 1230500 -3560.3903 -3560.3903 7.3368468 7.516551 -35.603897 50.097886 -3560.3903 0 1230600 -3560.3907 -3560.3907 -79.031001 -101.41454 -31.287769 -104.3907 -3560.3907 0 1230700 -3560.3907 -3560.3907 -1.1088032 0.87388151 -1.7154432 -2.484848 -3560.3907 0 1230800 -3560.3907 -3560.3907 -0.002103386 -0.0015464568 -0.0033096338 -0.0014540673 -3560.3907 0 1230823 -3560.3907 -3560.3907 0.022507787 0.028837621 0.019170815 0.019514926 -3560.3907 0 Loop time of 1.06052 on 1 procs for 504 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 = -3560.12591402 -3560.3907166 -3560.3907166 Force two-norm initial, final = 35.7396 4.43281e-05 Force max component initial, final = 34.3751 3.05398e-05 Final line search alpha, max atom move = 1 3.05398e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67623 | 0.67623 | 0.67623 | 0.0 | 63.76 Neigh | 0.25709 | 0.25709 | 0.25709 | 0.0 | 24.24 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 4.07 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.08334 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230823 -3562.7304 -3562.7304 -11588.129 -177.63535 106.96958 -34693.722 -3562.7304 0 1230900 -3563.0354 -3563.0354 -270.37788 -422.38892 -356.42875 -32.315954 -3563.0354 0 1231000 -3563.0397 -3563.0397 -51.751223 -1.4930016 -45.667185 -108.09348 -3563.0397 0 1231100 -3563.0399 -3563.0399 -93.602461 -180.13662 -66.940427 -33.73033 -3563.0399 0 1231200 -3563.0399 -3563.0399 -2.7249253 -15.919898 18.601188 -10.856066 -3563.0399 0 1231300 -3563.0399 -3563.0399 -0.081030755 0.16131045 -0.22239336 -0.18200936 -3563.0399 0 1231400 -3563.0399 -3563.0399 -0.22139653 0.018372514 -0.50416191 -0.17840018 -3563.0399 0 1231500 -3563.0399 -3563.0399 -0.13181068 -0.0062945 -0.17370805 -0.21542949 -3563.0399 0 1231538 -3563.0399 -3563.0399 -1.3293357 -0.24746295 -1.6574582 -2.083086 -3563.0399 0 Loop time of 1.35825 on 1 procs for 715 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 = -3562.73039787 -3563.03988612 -3563.03988612 Force two-norm initial, final = 38.2275 0.00283641 Force max component initial, final = 36.745 0.00220636 Final line search alpha, max atom move = 1 0.00220636 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91589 | 0.91589 | 0.91589 | 0.0 | 67.43 Neigh | 0.27934 | 0.27934 | 0.27934 | 0.0 | 20.57 Comm | 0.053444 | 0.053444 | 0.053444 | 0.0 | 3.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1086 | | | 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: 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 = 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 : 1231538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231538 -3565.5024 -3565.5024 -11952.406 -1255.5859 698.3296 -35299.962 -3565.5024 0 1231600 -3565.8195 -3565.8195 -1705.8881 -1129.3812 -2244.7636 -1743.5195 -3565.8195 0 1231700 -3565.8297 -3565.8297 79.452321 8.9618745 270.05629 -40.661202 -3565.8297 0 1231800 -3565.8299 -3565.8299 37.031946 48.568783 11.480755 51.046301 -3565.8299 0 1231900 -3565.8299 -3565.8299 -4.184437 -2.2516024 -8.0247797 -2.2769288 -3565.8299 0 1232000 -3565.8299 -3565.8299 10.163314 -0.54145244 18.702789 12.328606 -3565.8299 0 1232100 -3565.8299 -3565.8299 0.080938094 -1.0486269 0.11936194 1.1720793 -3565.8299 0 1232200 -3565.8299 -3565.8299 -0.39970333 -0.38450715 -0.42747716 -0.38712568 -3565.8299 0 1232300 -3565.8299 -3565.8299 0.0017669087 0.0021540889 -6.8151243e-05 0.0032147883 -3565.8299 0 1232371 -3565.8299 -3565.8299 0.00094274838 0.0018964587 0.00055150844 0.00038027797 -3565.8299 0 Loop time of 1.56512 on 1 procs for 833 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 = -3565.50242484 -3565.82991188 -3565.82991188 Force two-norm initial, final = 38.9593 3.59983e-06 Force max component initial, final = 37.3647 2.00595e-06 Final line search alpha, max atom move = 1 2.00595e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 68.62 Neigh | 0.30239 | 0.30239 | 0.30239 | 0.0 | 19.32 Comm | 0.061086 | 0.061086 | 0.061086 | 0.0 | 3.90 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1266 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 280 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232371 -3568.262 -3568.262 -11658.519 -2685.4589 1494.018 -33784.115 -3568.262 0 1232400 -3568.5393 -3568.5393 -4731.2538 -10115.9 -3537.7217 -540.13938 -3568.5393 0 1232500 -3568.5668 -3568.5668 -163.01549 -215.94709 -183.63655 -89.46283 -3568.5668 0 1232600 -3568.5674 -3568.5674 -49.372604 -58.741027 -189.73537 100.35859 -3568.5674 0 1232700 -3568.5674 -3568.5674 -19.802964 -47.94543 2.6346959 -14.098158 -3568.5674 0 1232800 -3568.5674 -3568.5674 1.2971299 2.2905628 -5.3394683 6.9402953 -3568.5674 0 1232874 -3568.5674 -3568.5674 -0.36240799 -0.62501188 -0.14562042 -0.31659168 -3568.5674 0 Loop time of 1.11283 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 = -3568.26196347 -3568.56744441 -3568.56744441 Force two-norm initial, final = 37.4284 0.00132726 Force max component initial, final = 35.7389 0.000660739 Final line search alpha, max atom move = 1 0.000660739 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64447 | 0.64447 | 0.64447 | 0.0 | 57.91 Neigh | 0.34301 | 0.34301 | 0.34301 | 0.0 | 30.82 Comm | 0.04731 | 0.04731 | 0.04731 | 0.0 | 4.25 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.07738 | | | 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: 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 = 322 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232874 -3570.733 -3570.733 -10329.206 -4424.1843 2764.0802 -29327.514 -3570.733 0 1232900 -3570.9406 -3570.9406 1488.3761 3629.2165 513.66629 322.24551 -3570.9406 0 1233000 -3570.9605 -3570.9605 -973.25002 -787.19445 -495.01196 -1637.5436 -3570.9605 0 1233100 -3570.9615 -3570.9615 -93.904367 -197.7421 -24.659913 -59.31109 -3570.9615 0 1233200 -3570.9618 -3570.9618 -6.0082649 129.86709 -140.09381 -7.7980794 -3570.9618 0 1233300 -3570.9618 -3570.9618 -5.5082675 -8.7316798 -3.1564557 -4.636667 -3570.9618 0 1233400 -3570.9618 -3570.9618 -10.134749 -20.815796 -0.39147895 -9.1969707 -3570.9618 0 1233500 -3570.9618 -3570.9618 -0.17084187 -0.3707754 -0.44999585 0.30824565 -3570.9618 0 1233600 -3570.9618 -3570.9618 0.06378674 0.08715916 -0.080940596 0.18514166 -3570.9618 0 1233700 -3570.9618 -3570.9618 0.0048683456 0.010961841 0.0034093367 0.00023385923 -3570.9618 0 1233800 -3570.9618 -3570.9618 1.3726161e-05 -9.080527e-06 9.9123035e-06 4.0346707e-05 -3570.9618 0 1233808 -3570.9618 -3570.9618 2.0391284e-05 -8.8038675e-06 5.1019764e-05 1.8957957e-05 -3570.9618 0 Loop time of 1.82699 on 1 procs for 934 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 = -3570.73303082 -3570.96183595 -3570.96183595 Force two-norm initial, final = 32.847 6.05749e-08 Force max component initial, final = 31.0072 5.3914e-08 Final line search alpha, max atom move = 1 5.3914e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 66.97 Neigh | 0.38335 | 0.38335 | 0.38335 | 0.0 | 20.98 Comm | 0.072248 | 0.072248 | 0.072248 | 0.0 | 3.95 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.05 Other | | 0.1466 | | | 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: 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 = 351 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233808 -3572.557 -3572.557 -7392.4711 -5923.6461 4497.5189 -20751.286 -3572.557 0 1233900 -3572.672 -3572.672 -164.01074 79.321846 -87.003041 -484.35103 -3572.672 0 1234000 -3572.6726 -3572.6726 32.002862 -19.488763 130.8674 -15.37005 -3572.6726 0 1234100 -3572.6727 -3572.6727 -12.104859 -39.837917 -11.30376 14.827099 -3572.6727 0 1234200 -3572.6727 -3572.6727 6.7742905 -1.1998233 18.270521 3.2521742 -3572.6727 0 1234300 -3572.6727 -3572.6727 1.0677218 0.71960607 1.5428077 0.9407517 -3572.6727 0 1234400 -3572.6727 -3572.6727 -0.02834719 -0.019893711 0.088439874 -0.15358773 -3572.6727 0 1234500 -3572.6727 -3572.6727 -0.18612832 -0.45481211 -0.63127402 0.52770117 -3572.6727 0 1234541 -3572.6727 -3572.6727 -0.098563854 -0.034409859 -0.28828322 0.027001515 -3572.6727 0 Loop time of 1.38258 on 1 procs for 733 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 = -3572.55700271 -3572.67266155 -3572.67266155 Force two-norm initial, final = 24.2602 0.000439481 Force max component initial, final = 21.9296 0.000304517 Final line search alpha, max atom move = 1 0.000304517 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93684 | 0.93684 | 0.93684 | 0.0 | 67.76 Neigh | 0.28032 | 0.28032 | 0.28032 | 0.0 | 20.28 Comm | 0.054095 | 0.054095 | 0.054095 | 0.0 | 3.91 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.05 Other | | 0.1104 | | | 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: 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 = 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 : 1234541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234541 -3573.4348 -3573.4348 -3947.4252 -7555.3489 5996.8199 -10283.747 -3573.4348 0 1234600 -3573.4595 -3573.4595 -763.73967 -1702.2917 17.614091 -606.54138 -3573.4595 0 1234700 -3573.4609 -3573.4609 -9.3640709 -32.710305 2.2261233 2.3919687 -3573.4609 0 1234800 -3573.4609 -3573.4609 8.7713337 10.831948 1.3200962 14.161957 -3573.4609 0 1234900 -3573.4609 -3573.4609 -3.0105156 -1.8175643 -3.288223 -3.9257594 -3573.4609 0 1235000 -3573.4609 -3573.4609 0.25466092 0.22517109 0.31474512 0.22406653 -3573.4609 0 1235091 -3573.4609 -3573.4609 -0.32048941 -0.41861635 -0.15208346 -0.39076844 -3573.4609 0 Loop time of 1.05423 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.43479356 -3573.46094229 -3573.46094229 Force two-norm initial, final = 15.234 0.000674675 Force max component initial, final = 10.8643 0.00044225 Final line search alpha, max atom move = 1 0.00044225 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71981 | 0.71981 | 0.71981 | 0.0 | 68.28 Neigh | 0.20559 | 0.20559 | 0.20559 | 0.0 | 19.50 Comm | 0.041322 | 0.041322 | 0.041322 | 0.0 | 3.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.05 Other | | 0.08683 | | | 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 = 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 : 1235091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235091 -3573.3113 -3573.3113 678.59769 -7588.6465 7477.6727 2146.7669 -3573.3113 0 1235100 -3573.3138 -3573.3138 367.20143 68.465834 521.78982 511.34864 -3573.3138 0 1235200 -3573.3141 -3573.3141 -72.397994 -1.068965 -108.15103 -107.97399 -3573.3141 0 1235300 -3573.3141 -3573.3141 -0.27964855 -2.6377687 -0.20484323 2.0036663 -3573.3141 0 1235400 -3573.3141 -3573.3141 -0.31325794 0.97957892 -1.103085 -0.81626771 -3573.3141 0 1235500 -3573.3141 -3573.3141 -0.31671713 -0.6619312 -0.1985486 -0.089671594 -3573.3141 0 1235600 -3573.3141 -3573.3141 0.055391711 0.020308113 0.3323491 -0.18648207 -3573.3141 0 1235700 -3573.3141 -3573.3141 0.11095929 0.1117752 0.17168929 0.049413389 -3573.3141 0 1235800 -3573.3141 -3573.3141 -0.051315007 0.13486554 -0.13391355 -0.15489701 -3573.3141 0 1235809 -3573.3141 -3573.3141 0.0053801623 -0.064732924 -0.022280554 0.10315396 -3573.3141 0 Loop time of 1.2131 on 1 procs for 718 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.31128582 -3573.31412551 -3573.31412551 Force two-norm initial, final = 11.5008 0.000143801 Force max component initial, final = 8.0158 0.000108959 Final line search alpha, max atom move = 1 0.000108959 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92288 | 0.92288 | 0.92288 | 0.0 | 76.08 Neigh | 0.13456 | 0.13456 | 0.13456 | 0.0 | 11.09 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 3.72 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.1097 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 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 : 1235809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235809 -3572.4178 -3572.4178 4114.3198 -7386.1256 8062.6698 11666.415 -3572.4178 0 1235900 -3572.4511 -3572.4511 -46.935624 25.042754 -160.94258 -4.9070491 -3572.4511 0 1236000 -3572.4515 -3572.4515 -18.874413 -108.04244 17.40922 34.009979 -3572.4515 0 1236100 -3572.4515 -3572.4515 40.245072 11.846358 63.369811 45.519048 -3572.4515 0 1236200 -3572.4515 -3572.4515 -1.9058799 4.5276058 -1.1610101 -9.0842354 -3572.4515 0 1236300 -3572.4515 -3572.4515 0.66937727 -0.92882258 0.94254906 1.9944053 -3572.4515 0 1236400 -3572.4515 -3572.4515 -0.0033360081 -0.12520684 0.095746644 0.019452171 -3572.4515 0 1236500 -3572.4515 -3572.4515 -0.00028511005 0.0022040029 0.026631368 -0.029690701 -3572.4515 0 1236600 -3572.4515 -3572.4515 0.00019687483 0.00021705358 0.00017061721 0.0002029537 -3572.4515 0 1236670 -3572.4515 -3572.4515 -9.1295885e-07 -9.7446356e-07 -2.736948e-07 -1.4907182e-06 -3572.4515 0 Loop time of 1.52173 on 1 procs for 861 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 = -3572.41777849 -3572.451501 -3572.451501 Force two-norm initial, final = 17.3196 1.99132e-09 Force max component initial, final = 12.3234 1.57459e-09 Final line search alpha, max atom move = 1 1.57459e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1047 | 1.1047 | 1.1047 | 0.0 | 72.60 Neigh | 0.22591 | 0.22591 | 0.22591 | 0.0 | 14.85 Comm | 0.058007 | 0.058007 | 0.058007 | 0.0 | 3.81 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.132 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1236670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236670 -3571.1166 -3571.1166 6290.234 -6539.822 7945.789 17464.735 -3571.1166 0 1236700 -3571.1815 -3571.1815 564.87575 -1237.712 735.88405 2196.4552 -3571.1815 0 1236800 -3571.1868 -3571.1868 -142.01341 -415.44761 156.16768 -166.76029 -3571.1868 0 1236900 -3571.187 -3571.187 32.95239 33.466738 13.054914 52.335519 -3571.187 0 1237000 -3571.187 -3571.187 -0.94343394 -10.484759 -2.9028755 10.557333 -3571.187 0 1237100 -3571.187 -3571.187 -1.6642441 3.5179516 -2.3071534 -6.2035305 -3571.187 0 1237200 -3571.187 -3571.187 0.11669904 -0.51527008 -1.0001363 1.8655035 -3571.187 0 1237275 -3571.187 -3571.187 0.17457494 0.06710314 0.34443756 0.11218413 -3571.187 0 Loop time of 1.13447 on 1 procs for 605 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 = -3571.11663389 -3571.18698912 -3571.18698912 Force two-norm initial, final = 22.1559 0.000535256 Force max component initial, final = 18.4511 0.000363927 Final line search alpha, max atom move = 1 0.000363927 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75407 | 0.75407 | 0.75407 | 0.0 | 66.47 Neigh | 0.24665 | 0.24665 | 0.24665 | 0.0 | 21.74 Comm | 0.045167 | 0.045167 | 0.045167 | 0.0 | 3.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.06 Other | | 0.08777 | | | 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: 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 = 243 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 : 1237275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237275 -3569.7186 -3569.7186 6937.4087 -5569.9255 7096.6323 19285.519 -3569.7186 0 1237300 -3569.7942 -3569.7942 2630.8819 3754.1543 -208.21502 4346.7063 -3569.7942 0 1237400 -3569.8024 -3569.8024 -50.781026 -106.45942 -60.197509 14.313846 -3569.8024 0 1237500 -3569.8026 -3569.8026 6.6226999 3.7542104 6.3155393 9.7983499 -3569.8026 0 1237600 -3569.8026 -3569.8026 -7.0141405 -1.4575161 -10.15715 -9.4277557 -3569.8026 0 1237700 -3569.8026 -3569.8026 4.9154918 1.4802256 -1.7628162 15.029066 -3569.8026 0 1237800 -3569.8026 -3569.8026 1.6385077 0.87785229 2.0942534 1.9434173 -3569.8026 0 1237900 -3569.8026 -3569.8026 -0.017706697 -0.0011431605 -0.085043097 0.033066168 -3569.8026 0 1238000 -3569.8026 -3569.8026 0.13520284 -0.22221669 0.4387346 0.18909062 -3569.8026 0 1238100 -3569.8026 -3569.8026 0.0013715982 0.0061816422 -0.012120508 0.010053661 -3569.8026 0 1238200 -3569.8026 -3569.8026 0.00045104869 0.00060125471 0.00050223985 0.00024965152 -3569.8026 0 1238300 -3569.8026 -3569.8026 1.8513471e-06 6.0702277e-06 7.4274234e-06 -7.9436099e-06 -3569.8026 0 1238346 -3569.8026 -3569.8026 2.2552603e-07 1.9264101e-06 1.3823243e-06 -2.6321563e-06 -3569.8026 0 Loop time of 2.0488 on 1 procs for 1071 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.71855905 -3569.80259262 -3569.80259262 Force two-norm initial, final = 23.3512 1.16265e-08 Force max component initial, final = 20.3796 2.78132e-09 Final line search alpha, max atom move = 1 2.78132e-09 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 74.72 Neigh | 0.24379 | 0.24379 | 0.24379 | 0.0 | 11.90 Comm | 0.079012 | 0.079012 | 0.079012 | 0.0 | 3.86 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.06 Other | | 0.1935 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 209 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238346 -3568.4179 -3568.4179 6642.3696 -4531.2197 5949.0621 18509.266 -3568.4179 0 1238400 -3568.4902 -3568.4902 603.51234 447.27219 545.57278 817.69205 -3568.4902 0 1238500 -3568.4933 -3568.4933 33.181018 -24.589706 108.89652 15.23624 -3568.4933 0 1238600 -3568.4933 -3568.4933 12.58005 7.5064754 6.1944906 24.039184 -3568.4933 0 1238700 -3568.4933 -3568.4933 1.2726659 1.3229396 0.65302256 1.8420354 -3568.4933 0 1238800 -3568.4933 -3568.4933 -5.2285981 -2.1600307 -5.5321948 -7.9935686 -3568.4933 0 1238900 -3568.4933 -3568.4933 -0.086896691 -0.56859967 0.25965266 0.048256932 -3568.4933 0 1239000 -3568.4933 -3568.4933 0.035380016 0.041270499 0.069426596 -0.0045570455 -3568.4933 0 1239100 -3568.4933 -3568.4933 0.074228298 0.058930674 0.070847384 0.092906836 -3568.4933 0 1239200 -3568.4933 -3568.4933 -0.031496453 -0.020062998 -0.032662044 -0.041764316 -3568.4933 0 1239300 -3568.4933 -3568.4933 -0.016056557 -0.019229454 -0.033101033 0.0041608168 -3568.4933 0 1239400 -3568.4933 -3568.4933 -0.00098240009 -0.0067520482 0.0072652749 -0.0034604269 -3568.4933 0 1239500 -3568.4933 -3568.4933 -1.5775732e-06 -2.438664e-06 4.9503929e-07 -2.7890949e-06 -3568.4933 0 1239600 -3568.4933 -3568.4933 1.8262044e-07 1.4217332e-07 3.5872129e-07 4.6966723e-08 -3568.4933 0 1239700 -3568.4933 -3568.4933 1.1080225e-07 6.3999227e-08 6.7603956e-08 2.0080356e-07 -3568.4933 0 1239712 -3568.4933 -3568.4933 1.6776956e-07 1.698162e-07 1.1162033e-07 2.2187216e-07 -3568.4933 0 Loop time of 2.49686 on 1 procs for 1366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.41792816 -3568.49332344 -3568.49332344 Force two-norm initial, final = 21.915 3.47489e-10 Force max component initial, final = 19.5645 2.34511e-10 Final line search alpha, max atom move = 1 2.34511e-10 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8954 | 1.8954 | 1.8954 | 0.0 | 75.91 Neigh | 0.27066 | 0.27066 | 0.27066 | 0.0 | 10.84 Comm | 0.092789 | 0.092789 | 0.092789 | 0.0 | 3.72 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.06 Other | | 0.2361 | | | 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: 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 = 231 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 : 1239712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239712 -3567.3207 -3567.3207 5631.5598 -3544.1539 4733.9453 15704.888 -3567.3207 0 1239800 -3567.3747 -3567.3747 67.957612 146.81632 118.50104 -61.444531 -3567.3747 0 1239900 -3567.3754 -3567.3754 16.25765 129.90619 -62.675061 -18.458177 -3567.3754 0 1240000 -3567.3754 -3567.3754 53.418534 62.263587 82.267877 15.724136 -3567.3754 0 1240100 -3567.3754 -3567.3754 0.76436377 0.18565829 -0.26473835 2.3721714 -3567.3754 0 1240200 -3567.3754 -3567.3754 0.012102455 0.036361408 0.021432598 -0.021486639 -3567.3754 0 1240300 -3567.3754 -3567.3754 -0.09802641 -0.020195996 -0.11663601 -0.15724723 -3567.3754 0 1240400 -3567.3754 -3567.3754 0.0008808411 -0.0012132252 0.00013517183 0.0037205767 -3567.3754 0 1240500 -3567.3754 -3567.3754 2.4667458e-08 -1.0997113e-06 8.2788053e-07 3.4583314e-07 -3567.3754 0 1240545 -3567.3754 -3567.3754 -1.0215772e-07 -8.7569624e-08 -1.4376981e-07 -7.5133735e-08 -3567.3754 0 Loop time of 1.60641 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 = -3567.32070552 -3567.37543378 -3567.37543378 Force two-norm initial, final = 18.4404 2.23573e-10 Force max component initial, final = 16.6046 1.52034e-10 Final line search alpha, max atom move = 1 1.52034e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1782 | 1.1782 | 1.1782 | 0.0 | 73.34 Neigh | 0.21718 | 0.21718 | 0.21718 | 0.0 | 13.52 Comm | 0.060698 | 0.060698 | 0.060698 | 0.0 | 3.78 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1491 | | | 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: 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 = 180 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 : 1240545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240545 -3566.4845 -3566.4845 4402.464 -2428.3461 3536.6468 12099.091 -3566.4845 0 1240600 -3566.5155 -3566.5155 135.60145 -409.59395 191.12945 625.26885 -3566.5155 0 1240700 -3566.517 -3566.517 -33.609577 -41.069216 -42.365151 -17.394365 -3566.517 0 1240800 -3566.5171 -3566.5171 -19.946771 -9.302243 -9.2046271 -41.333443 -3566.5171 0 1240900 -3566.5171 -3566.5171 -0.21016058 -0.57857045 0.40275625 -0.45466753 -3566.5171 0 1241000 -3566.5171 -3566.5171 -1.0914277 -1.1709616 0.19800069 -2.3013221 -3566.5171 0 1241055 -3566.5171 -3566.5171 0.46620732 1.1638435 0.19848133 0.036297168 -3566.5171 0 Loop time of 1.10886 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.48448812 -3566.5170766 -3566.5170766 Force two-norm initial, final = 14.1095 0.00140747 Force max component initial, final = 12.7951 0.00123107 Final line search alpha, max atom move = 1 0.00123107 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74241 | 0.74241 | 0.74241 | 0.0 | 66.95 Neigh | 0.2257 | 0.2257 | 0.2257 | 0.0 | 20.35 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 3.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.05 Other | | 0.09577 | | | 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: 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 = 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 : 1241055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241055 -3565.9359 -3565.9359 2732.2979 -1902.29 2197.7729 7901.4108 -3565.9359 0 1241100 -3565.9494 -3565.9494 532.78045 264.81971 85.129774 1248.3919 -3565.9494 0 1241200 -3565.95 -3565.95 -17.871699 4.426169 69.123442 -127.16471 -3565.95 0 1241300 -3565.95 -3565.95 3.711842 -5.6781665 13.336442 3.4772506 -3565.95 0 1241400 -3565.95 -3565.95 0.69149039 2.6694939 2.0602403 -2.655263 -3565.95 0 1241500 -3565.95 -3565.95 2.0711137 0.99519084 -0.63088116 5.8490315 -3565.95 0 1241600 -3565.95 -3565.95 -0.064530027 0.15036447 -0.12505816 -0.21889639 -3565.95 0 1241617 -3565.95 -3565.95 -0.0059502041 -0.0074311813 -0.28792105 0.27750162 -3565.95 0 Loop time of 1.25429 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.93585455 -3565.94997888 -3565.94997888 Force two-norm initial, final = 9.25231 0.000426843 Force max component initial, final = 8.35746 0.000304569 Final line search alpha, max atom move = 1 0.000304569 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83703 | 0.83703 | 0.83703 | 0.0 | 66.73 Neigh | 0.25561 | 0.25561 | 0.25561 | 0.0 | 20.38 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 4.01 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.1105 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 204 Dangerous builds = 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 : 1241617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241617 -3565.6887 -3565.6887 1350.1045 -623.96443 1009.9447 3664.3333 -3565.6887 0 1241700 -3565.6917 -3565.6917 -89.710669 17.466716 -94.909347 -191.68938 -3565.6917 0 1241800 -3565.6918 -3565.6918 -5.4823112 5.8984385 -12.536804 -9.808568 -3565.6918 0 1241900 -3565.6918 -3565.6918 1.4544 10.042277 -0.94186522 -4.737212 -3565.6918 0 1242000 -3565.6918 -3565.6918 -1.5471134 0.32135383 -1.4092282 -3.5534659 -3565.6918 0 1242100 -3565.6918 -3565.6918 -0.6282553 0.97370995 -1.3181972 -1.5402787 -3565.6918 0 1242200 -3565.6918 -3565.6918 -0.18276551 0.36547158 -0.5220373 -0.39173081 -3565.6918 0 1242300 -3565.6918 -3565.6918 -0.086431606 0.043391132 -0.23440262 -0.068283331 -3565.6918 0 1242400 -3565.6918 -3565.6918 -0.00037157599 -0.00079560132 -0.0014474603 0.0011283336 -3565.6918 0 1242500 -3565.6918 -3565.6918 -0.00017449489 -0.00060894784 0.00053869282 -0.00045322964 -3565.6918 0 1242600 -3565.6918 -3565.6918 -3.640943e-08 1.5630713e-06 7.1720728e-07 -2.3895069e-06 -3565.6918 0 1242632 -3565.6918 -3565.6918 -3.6729299e-07 1.7740565e-07 -1.2108348e-06 -6.8449785e-08 -3565.6918 0 Loop time of 2.51827 on 1 procs for 1015 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 = -3565.68871151 -3565.69175697 -3565.69175697 Force two-norm initial, final = 4.23455 1.33051e-09 Force max component initial, final = 3.87627 1.28093e-09 Final line search alpha, max atom move = 1 1.28093e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8943 | 1.8943 | 1.8943 | 0.0 | 75.22 Neigh | 0.26411 | 0.26411 | 0.26411 | 0.0 | 10.49 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 5.15 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.05 Other | | 0.2285 | | | 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: 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 = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242632 -3565.7448 -3565.7448 -108.12631 190.5113 26.447581 -541.3378 -3565.7448 0 1242700 -3565.7449 -3565.7449 -4.0131896 -6.6275313 -7.5927691 2.1807317 -3565.7449 0 1242800 -3565.7449 -3565.7449 1.0303174 -0.81834586 2.0511052 1.8581928 -3565.7449 0 1242900 -3565.7449 -3565.7449 1.3630815 1.9562769 0.36563934 1.7673281 -3565.7449 0 1243000 -3565.7449 -3565.7449 -0.70856762 -1.2344338 -0.37477119 -0.5164979 -3565.7449 0 1243100 -3565.7449 -3565.7449 0.19809721 0.43116138 -0.43126159 0.59439183 -3565.7449 0 1243200 -3565.7449 -3565.7449 -0.010909425 -0.016052718 -0.44031324 0.42363768 -3565.7449 0 1243300 -3565.7449 -3565.7449 -0.049837653 -0.016537396 -0.10595311 -0.027022459 -3565.7449 0 1243376 -3565.7449 -3565.7449 -0.020940966 0.025989831 -0.023392175 -0.065420553 -3565.7449 0 Loop time of 1.27874 on 1 procs for 744 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 = -3565.74476867 -3565.74485748 -3565.74485748 Force two-norm initial, final = 0.641011 7.93407e-05 Force max component initial, final = 0.57268 6.92086e-05 Final line search alpha, max atom move = 1 6.92086e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 81.47 Neigh | 0.071188 | 0.071188 | 0.071188 | 0.0 | 5.57 Comm | 0.042267 | 0.042267 | 0.042267 | 0.0 | 3.31 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1225 | | | 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: 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 = 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 : 1243376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243376 -3566.1052 -3566.1052 -1854.95 877.67116 -1404.5884 -5037.9328 -3566.1052 0 1243400 -3566.1103 -3566.1103 304.2361 -74.354021 838.63191 148.4304 -3566.1103 0 1243500 -3566.1109 -3566.1109 14.837453 -63.372269 -82.977323 190.86195 -3566.1109 0 1243600 -3566.1109 -3566.1109 7.4203724 -3.3635084 23.13805 2.4865757 -3566.1109 0 1243700 -3566.1109 -3566.1109 -6.2823341 -6.5966059 -6.2078918 -6.0425045 -3566.1109 0 1243800 -3566.1109 -3566.1109 -1.3424727 0.13620493 -1.4643842 -2.6992389 -3566.1109 0 1243807 -3566.1109 -3566.1109 -0.55342411 -0.58198452 -0.22037608 -0.85791172 -3566.1109 0 Loop time of 1.55598 on 1 procs for 431 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 = -3566.10523548 -3566.11094194 -3566.11094194 Force two-norm initial, final = 5.81689 0.00129785 Force max component initial, final = 5.32959 0.000907584 Final line search alpha, max atom move = 1 0.000907584 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 68.95 Neigh | 0.32399 | 0.32399 | 0.32399 | 0.0 | 20.82 Comm | 0.056316 | 0.056316 | 0.056316 | 0.0 | 3.62 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.03 Other | | 0.1022 | | | 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: 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 = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243807 -3566.7631 -3566.7631 -3080.3822 2038.6262 -2470.2822 -8809.4906 -3566.7631 0 1243900 -3566.7816 -3566.7816 -96.589294 -116.72433 -391.08063 218.03708 -3566.7816 0 1244000 -3566.7817 -3566.7817 7.1398938 -4.1806691 -4.0028931 29.603244 -3566.7817 0 1244100 -3566.7817 -3566.7817 -17.071266 -1.4946777 -42.629537 -7.0895821 -3566.7817 0 1244200 -3566.7817 -3566.7817 -0.95648126 -0.1864419 -0.96075477 -1.7222471 -3566.7817 0 1244300 -3566.7817 -3566.7817 0.010048632 -0.040998242 0.90062057 -0.82947643 -3566.7817 0 1244400 -3566.7817 -3566.7817 -0.27821296 -0.2387691 -0.037109801 -0.55875999 -3566.7817 0 1244500 -3566.7817 -3566.7817 -0.011735308 -0.13940842 0.0037199788 0.10048251 -3566.7817 0 1244600 -3566.7817 -3566.7817 -0.0019838471 -0.0047553175 -0.0031019018 0.0019056779 -3566.7817 0 1244700 -3566.7817 -3566.7817 -1.591917e-05 -2.344105e-05 -2.7747211e-05 3.4307508e-06 -3566.7817 0 1244800 -3566.7817 -3566.7817 6.042916e-07 -9.0496044e-07 3.462962e-06 -7.4512677e-07 -3566.7817 0 1244830 -3566.7817 -3566.7817 9.4677311e-07 7.7014292e-07 1.6798102e-06 3.9036619e-07 -3566.7817 0 Loop time of 2.52439 on 1 procs for 1023 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 = -3566.7631209 -3566.78169054 -3566.78169054 Force two-norm initial, final = 10.2971 2.10183e-09 Force max component initial, final = 9.31875 1.77671e-09 Final line search alpha, max atom move = 1 1.77671e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.873 | 1.873 | 1.873 | 0.0 | 74.20 Neigh | 0.36814 | 0.36814 | 0.36814 | 0.0 | 14.58 Comm | 0.089328 | 0.089328 | 0.089328 | 0.0 | 3.54 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.04 Other | | 0.1925 | | | 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: 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 = 238 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 : 1244830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244830 -3567.6984 -3567.6984 -4431.4388 2677.0999 -3584.7946 -12386.622 -3567.6984 0 1244900 -3567.7346 -3567.7346 803.75462 1084.8968 401.46772 924.89931 -3567.7346 0 1245000 -3567.7357 -3567.7357 160.45487 150.80105 120.68911 209.87446 -3567.7357 0 1245100 -3567.7357 -3567.7357 -20.274131 34.598545 -82.586121 -12.834817 -3567.7357 0 1245200 -3567.7357 -3567.7357 -5.0031163 -8.6719575 -1.9624551 -4.3749363 -3567.7357 0 1245300 -3567.7357 -3567.7357 -1.7119912 -0.27341985 1.5581392 -6.4206929 -3567.7357 0 1245375 -3567.7357 -3567.7357 -0.34036243 -0.56020379 -0.29305187 -0.16783164 -3567.7357 0 Loop time of 1.33539 on 1 procs for 545 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 = -3567.69836352 -3567.73572772 -3567.73572772 Force two-norm initial, final = 14.4683 0.00112847 Force max component initial, final = 13.1009 0.000592361 Final line search alpha, max atom move = 1 0.000592361 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79546 | 0.79546 | 0.79546 | 0.0 | 59.57 Neigh | 0.35678 | 0.35678 | 0.35678 | 0.0 | 26.72 Comm | 0.065004 | 0.065004 | 0.065004 | 0.0 | 4.87 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.1174 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 288 Dangerous builds = 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 : 1245375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245375 -3568.873 -3568.873 -5547.745 3456.4633 -4724.1774 -15375.521 -3568.873 0 1245400 -3568.9266 -3568.9266 -1122.197 807.58781 -4139.6986 -34.48022 -3568.9266 0 1245500 -3568.9312 -3568.9312 -39.082062 -156.52628 -51.408765 90.688855 -3568.9312 0 1245600 -3568.9312 -3568.9312 7.1886859 -12.90392 16.021398 18.44858 -3568.9312 0 1245700 -3568.9312 -3568.9312 -2.955525 -5.5912099 -6.226201 2.9508358 -3568.9312 0 1245800 -3568.9312 -3568.9312 -1.7387951 2.670328 -3.6465333 -4.2401802 -3568.9312 0 1245900 -3568.9312 -3568.9312 -0.32702402 -0.23376729 -0.05803146 -0.68927332 -3568.9312 0 1246000 -3568.9312 -3568.9312 0.12191953 0.13536979 -0.036246113 0.26663492 -3568.9312 0 1246100 -3568.9312 -3568.9312 -0.26424003 -0.21470561 -0.25085455 -0.32715993 -3568.9312 0 1246200 -3568.9312 -3568.9312 -6.4752951e-05 -8.9702809e-05 -1.6658614e-05 -8.7897431e-05 -3568.9312 0 1246300 -3568.9312 -3568.9312 -8.4739294e-08 -1.0302665e-07 4.0010781e-07 -5.5129904e-07 -3568.9312 0 1246400 -3568.9312 -3568.9312 -2.6503658e-07 -3.4587096e-07 -2.8235481e-07 -1.6688397e-07 -3568.9312 0 1246458 -3568.9312 -3568.9312 -6.2768569e-07 -4.041023e-07 -1.1604912e-06 -3.1846359e-07 -3568.9312 0 Loop time of 2.29351 on 1 procs for 1083 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 = -3568.87298846 -3568.93124901 -3568.93124901 Force two-norm initial, final = 18.0616 1.34669e-09 Force max component initial, final = 16.259 1.22694e-09 Final line search alpha, max atom move = 1 1.22694e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 72.12 Neigh | 0.28844 | 0.28844 | 0.28844 | 0.0 | 12.58 Comm | 0.093171 | 0.093171 | 0.093171 | 0.0 | 4.06 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.05 Other | | 0.2562 | | | 11.17 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 238 Dangerous builds = 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 : 1246458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246458 -3570.2145 -3570.2145 -6251.2502 4314.8241 -5734.3735 -17334.201 -3570.2145 0 1246500 -3570.2851 -3570.2851 -905.47215 -572.66351 -1349.3882 -794.36476 -3570.2851 0 1246600 -3570.2889 -3570.2889 -166.56053 -0.80834291 -47.434632 -451.43861 -3570.2889 0 1246700 -3570.2891 -3570.2891 8.3178227 -9.5828664 3.6177288 30.918606 -3570.2891 0 1246800 -3570.2891 -3570.2891 -2.9130297 -2.1718502 -0.52214389 -6.045095 -3570.2891 0 1246900 -3570.2891 -3570.2891 -9.8705369 -9.3496873 -9.7480534 -10.51387 -3570.2891 0 1247000 -3570.2891 -3570.2891 -1.3168514 1.2605114 -1.8350354 -3.3760302 -3570.2891 0 1247100 -3570.2891 -3570.2891 -5.3062724 -3.9458003 -2.9991162 -8.9739007 -3570.2891 0 1247200 -3570.2891 -3570.2891 0.017245704 0.067401469 -0.44131976 0.42565541 -3570.2891 0 1247253 -3570.2891 -3570.2891 -0.19447761 -0.77525597 -0.17839742 0.37022058 -3570.2891 0 Loop time of 2.21807 on 1 procs for 795 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 = -3570.21446288 -3570.28907406 -3570.28907406 Force two-norm initial, final = 20.5739 0.0011218 Force max component initial, final = 18.3258 0.000819287 Final line search alpha, max atom move = 1 0.000819287 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5047 | 1.5047 | 1.5047 | 0.0 | 67.84 Neigh | 0.45512 | 0.45512 | 0.45512 | 0.0 | 20.52 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 3.29 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.04 Other | | 0.1843 | | | 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: 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 = 290 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 : 1247253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247253 -3571.5923 -3571.5923 -6143.3775 5365.1407 -6635.959 -17159.314 -3571.5923 0 1247300 -3571.666 -3571.666 -1073.4595 -1734.2407 -1173.6155 -312.52225 -3571.666 0 1247400 -3571.6692 -3571.6692 -428.99802 -155.02152 -338.66197 -793.31057 -3571.6692 0 1247500 -3571.6692 -3571.6692 -19.077625 -52.750538 -11.375312 6.8929737 -3571.6692 0 1247600 -3571.6692 -3571.6692 -1.4814246 -2.5601701 -4.0431209 2.1590173 -3571.6692 0 1247688 -3571.6692 -3571.6692 0.21682615 -0.076961138 0.6121715 0.11526808 -3571.6692 0 Loop time of 1.34584 on 1 procs for 435 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 = -3571.59232213 -3571.66924761 -3571.66924761 Force two-norm initial, final = 20.9974 0.00077478 Force max component initial, final = 18.1361 0.000646919 Final line search alpha, max atom move = 1 0.000646919 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87584 | 0.87584 | 0.87584 | 0.0 | 65.08 Neigh | 0.35006 | 0.35006 | 0.35006 | 0.0 | 26.01 Comm | 0.036503 | 0.036503 | 0.036503 | 0.0 | 2.71 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.04 Other | | 0.08287 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247688 -3572.7908 -3572.7908 -5247.6896 6239.2373 -7315.9026 -14666.403 -3572.7908 0 1247700 -3572.8369 -3572.8369 -1465.2039 -3254.6277 -1230.4912 89.507349 -3572.8369 0 1247800 -3572.8469 -3572.8469 323.44713 156.93081 250.19807 563.21252 -3572.8469 0 1247900 -3572.8475 -3572.8475 117.21785 214.81277 153.2695 -16.428703 -3572.8475 0 1248000 -3572.8475 -3572.8475 13.914081 -2.6772206 27.927329 16.492134 -3572.8475 0 1248100 -3572.8475 -3572.8475 -4.1273266 7.5674377 0.40259446 -20.352012 -3572.8475 0 1248200 -3572.8475 -3572.8475 0.41988919 0.68575055 -0.60671026 1.1806273 -3572.8475 0 1248300 -3572.8475 -3572.8475 -0.078008789 -0.12759119 -0.080819259 -0.025615916 -3572.8475 0 1248400 -3572.8475 -3572.8475 0.013122684 0.030872332 -0.019864123 0.028359842 -3572.8475 0 1248500 -3572.8475 -3572.8475 3.2255695e-08 -1.0631069e-06 7.1146933e-07 4.4840462e-07 -3572.8475 0 1248549 -3572.8475 -3572.8475 -7.4203657e-07 -9.0098603e-07 -1.0812449e-06 -2.4387874e-07 -3572.8475 0 Loop time of 2.7157 on 1 procs for 861 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 = -3572.79081882 -3572.84748066 -3572.84748066 Force two-norm initial, final = 19.1341 1.64292e-09 Force max component initial, final = 15.4972 1.14242e-09 Final line search alpha, max atom move = 1 1.14242e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.955 | 1.955 | 1.955 | 0.0 | 71.99 Neigh | 0.42676 | 0.42676 | 0.42676 | 0.0 | 15.71 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 3.91 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.04 Other | | 0.2265 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 264 Dangerous builds = 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 : 1248549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248549 -3573.502 -3573.502 -2961.3888 7181.4803 -7486.9024 -8578.7444 -3573.502 0 1248600 -3573.5216 -3573.5216 -63.893861 -81.976803 -90.545886 -19.158894 -3573.5216 0 1248700 -3573.5225 -3573.5225 11.382737 25.779696 20.374365 -12.00585 -3573.5225 0 1248800 -3573.5225 -3573.5225 2.5784356 12.155626 -3.5453619 -0.87495773 -3573.5225 0 1248900 -3573.5225 -3573.5225 -0.074864426 -0.86702601 0.25796506 0.38446767 -3573.5225 0 1249000 -3573.5225 -3573.5225 2.3076554 1.5602765 5.6938487 -0.33115899 -3573.5225 0 1249100 -3573.5225 -3573.5225 0.01146433 0.026299602 0.013286627 -0.00519324 -3573.5225 0 1249200 -3573.5225 -3573.5225 0.00018742408 0.00038340056 5.7414589e-05 0.00012145709 -3573.5225 0 1249300 -3573.5225 -3573.5225 -1.1248429e-06 -1.2644449e-06 -7.1167531e-07 -1.3984085e-06 -3573.5225 0 1249348 -3573.5225 -3573.5225 -1.3986698e-08 3.2973287e-09 1.360343e-08 -5.8860854e-08 -3573.5225 0 Loop time of 1.74277 on 1 procs for 799 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 = -3573.5020107 -3573.52251716 -3573.52251716 Force two-norm initial, final = 14.4963 8.47027e-11 Force max component initial, final = 9.06275 6.21845e-11 Final line search alpha, max atom move = 1 6.21845e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 69.20 Neigh | 0.35182 | 0.35182 | 0.35182 | 0.0 | 20.19 Comm | 0.064732 | 0.064732 | 0.064732 | 0.0 | 3.71 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1191 | | | 6.83 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: 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 = 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 : 1249348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249348 -3573.3888 -3573.3888 687.11509 7639.9376 -7082.2282 1503.6358 -3573.3888 0 1249400 -3573.3909 -3573.3909 -153.51923 -231.45456 -90.484862 -138.61828 -3573.3909 0 1249500 -3573.3909 -3573.3909 1.0402859 1.1381776 1.2186214 0.76405883 -3573.3909 0 1249600 -3573.3909 -3573.3909 0.17902776 -0.32747626 -0.4549479 1.3195074 -3573.3909 0 1249700 -3573.3909 -3573.3909 0.019587385 0.047717226 0.011083131 -3.8200814e-05 -3573.3909 0 1249746 -3573.3909 -3573.3909 0.10581242 0.015933092 0.16959284 0.13191131 -3573.3909 0 Loop time of 0.657903 on 1 procs for 398 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.38880617 -3573.39094712 -3573.39094712 Force two-norm initial, final = 11.129 0.000228333 Force max component initial, final = 8.07004 0.000179182 Final line search alpha, max atom move = 1 0.000179182 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 72.48 Neigh | 0.098716 | 0.098716 | 0.098716 | 0.0 | 15.00 Comm | 0.025353 | 0.025353 | 0.025353 | 0.0 | 3.85 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.06 Other | | 0.0565 | | | 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: 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 = 92 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 : 1249746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249746 -3572.2434 -3572.2434 5477.4899 7547.4764 -5934.8863 14819.88 -3572.2434 0 1249800 -3572.2926 -3572.2926 676.87538 171.93301 1160.667 698.02614 -3572.2926 0 1249900 -3572.2946 -3572.2946 -4.9609166 9.7044099 13.194317 -37.781477 -3572.2946 0 1250000 -3572.2947 -3572.2947 44.003338 50.595702 62.546737 18.867574 -3572.2947 0 1250100 -3572.2947 -3572.2947 -2.6882384 -2.1189167 0.20449806 -6.1502966 -3572.2947 0 1250200 -3572.2947 -3572.2947 -1.6267853 -1.7609869 -1.546993 -1.572376 -3572.2947 0 1250300 -3572.2947 -3572.2947 0.52686828 1.7516596 -0.5951538 0.42409903 -3572.2947 0 1250400 -3572.2947 -3572.2947 0.12138916 0.16569824 0.033289199 0.16518004 -3572.2947 0 1250500 -3572.2947 -3572.2947 -0.4377294 -0.47155169 -0.38364205 -0.45799445 -3572.2947 0 1250600 -3572.2947 -3572.2947 -0.2770292 -0.48170236 -0.15611538 -0.19326987 -3572.2947 0 1250700 -3572.2947 -3572.2947 0.013774327 0.011283136 0.0099592834 0.020080561 -3572.2947 0 1250800 -3572.2947 -3572.2947 -0.017369246 -0.083494754 0.057805687 -0.026418671 -3572.2947 0 1250900 -3572.2947 -3572.2947 0.0074850658 0.0077349635 0.0061878636 0.0085323701 -3572.2947 0 1251000 -3572.2947 -3572.2947 1.279776e-06 1.0418553e-05 6.0904772e-06 -1.2669702e-05 -3572.2947 0 1251100 -3572.2947 -3572.2947 5.3367885e-08 -8.2174586e-08 5.5526728e-08 1.8675151e-07 -3572.2947 0 1251143 -3572.2947 -3572.2947 -9.2525346e-08 -6.8826657e-08 -1.4395797e-07 -6.4791412e-08 -3572.2947 0 Loop time of 3.54453 on 1 procs for 1397 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 = -3572.24340023 -3572.29468808 -3572.29468808 Force two-norm initial, final = 19.2567 2.64421e-10 Force max component initial, final = 15.6546 1.52124e-10 Final line search alpha, max atom move = 1 1.52124e-10 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7169 | 2.7169 | 2.7169 | 0.0 | 76.65 Neigh | 0.36734 | 0.36734 | 0.36734 | 0.0 | 10.36 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 3.75 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.01 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.05 Other | | 0.3253 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 218 Dangerous builds = 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 : 1251143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251143 -3570.1569 -3570.1569 9948.2118 6525.6357 -4401.453 27720.453 -3570.1569 0 1251200 -3570.3177 -3570.3177 -520.89212 -1603.8085 30.172722 10.959424 -3570.3177 0 1251300 -3570.3258 -3570.3258 13.825757 102.99831 -115.67968 54.158639 -3570.3258 0 1251400 -3570.326 -3570.326 154.3921 308.87227 128.21248 26.091542 -3570.326 0 1251500 -3570.326 -3570.326 1.5916376 4.0916092 0.55036989 0.13293386 -3570.326 0 1251600 -3570.326 -3570.326 -0.21217321 2.6904588 -2.7819407 -0.54503771 -3570.326 0 1251697 -3570.326 -3570.326 0.74715272 0.86417847 0.99666076 0.38061895 -3570.326 0 Loop time of 1.43151 on 1 procs for 554 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 = -3570.15693067 -3570.32601425 -3570.32601425 Force two-norm initial, final = 31.761 0.00159323 Force max component initial, final = 29.2878 0.00105351 Final line search alpha, max atom move = 1 0.00105351 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92882 | 0.92882 | 0.92882 | 0.0 | 64.88 Neigh | 0.31046 | 0.31046 | 0.31046 | 0.0 | 21.69 Comm | 0.060561 | 0.060561 | 0.060561 | 0.0 | 4.23 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.05 Other | | 0.1308 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 1251697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251697 -3567.4797 -3567.4797 13398.062 5014.5007 -2784.8603 37964.546 -3567.4797 0 1251700 -3567.5235 -3567.5235 17072.044 6192.41 7495.4372 37528.284 -3567.5235 0 1251800 -3567.7774 -3567.7774 431.89273 1115.6417 -238.78047 418.81699 -3567.7774 0 1251900 -3567.7782 -3567.7782 -0.71170212 -4.6688064 9.3815712 -6.8478712 -3567.7782 0 1252000 -3567.7782 -3567.7782 -83.055042 -65.667891 -70.100659 -113.39657 -3567.7782 0 1252100 -3567.7782 -3567.7782 2.7209958 2.3101301 1.3559697 4.4968876 -3567.7782 0 1252200 -3567.7783 -3567.7783 2.8177149 2.5286797 2.7329074 3.1915576 -3567.7783 0 1252300 -3567.7783 -3567.7783 0.014735768 0.034904893 -0.055684413 0.064986823 -3567.7783 0 1252400 -3567.7783 -3567.7783 0.0025735372 0.00065654522 0.0061724719 0.00089159454 -3567.7783 0 1252435 -3567.7783 -3567.7783 -0.00011364623 0.00077895612 -0.00097897919 -0.00014091561 -3567.7783 0 Loop time of 1.91422 on 1 procs for 738 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 = -3567.47972546 -3567.77825219 -3567.77825219 Force two-norm initial, final = 42.3798 1.42243e-06 Force max component initial, final = 40.1256 1.03526e-06 Final line search alpha, max atom move = 1 1.03526e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 64.90 Neigh | 0.43241 | 0.43241 | 0.43241 | 0.0 | 22.59 Comm | 0.082535 | 0.082535 | 0.082535 | 0.0 | 4.31 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1559 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 296 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252435 -3564.6149 -3564.6149 14891.222 2919.4052 -1565.0461 43319.307 -3564.6149 0 1252500 -3564.975 -3564.975 80.894489 -142.29737 164.45401 220.52683 -3564.975 0 1252600 -3564.9871 -3564.9871 -143.80343 -252.28007 -31.077664 -148.05257 -3564.9871 0 1252700 -3564.9873 -3564.9873 1.6246687 -3.4569651 -23.263792 31.594763 -3564.9873 0 1252800 -3564.9873 -3564.9873 -66.101885 -56.225691 -51.934961 -90.145003 -3564.9873 0 1252900 -3564.9873 -3564.9873 1.2086612 -0.98462133 2.4234423 2.1871625 -3564.9873 0 1253000 -3564.9873 -3564.9873 -0.21165193 -1.0094762 -0.13980173 0.51432212 -3564.9873 0 1253100 -3564.9873 -3564.9873 -0.04376602 -0.19386007 -0.027387102 0.089949108 -3564.9873 0 1253200 -3564.9873 -3564.9873 -5.4529163e-05 -5.5712832e-05 -5.8946244e-05 -4.8928412e-05 -3564.9873 0 1253238 -3564.9873 -3564.9873 2.6040384e-08 -1.4612838e-07 3.1350642e-07 -8.9256892e-08 -3564.9873 0 Loop time of 2.10287 on 1 procs for 803 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 = -3564.61493597 -3564.987334 -3564.987334 Force two-norm initial, final = 47.962 1.51345e-09 Force max component initial, final = 45.8081 3.317e-10 Final line search alpha, max atom move = 1 3.317e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 66.56 Neigh | 0.39436 | 0.39436 | 0.39436 | 0.0 | 18.75 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 4.82 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.2061 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 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 : 1253238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253238 -3561.8333 -3561.8333 14958.248 1033.3242 -684.51285 44525.933 -3561.8333 0 1253300 -3562.207 -3562.207 612.21509 1879.1073 -804.87301 762.41093 -3562.207 0 1253400 -3562.2158 -3562.2158 259.67788 498.17883 93.362694 187.49212 -3562.2158 0 1253500 -3562.2158 -3562.2158 48.40826 106.06975 48.784233 -9.6292008 -3562.2158 0 1253600 -3562.2159 -3562.2159 -5.4492984 -2.4036484 -5.3495448 -8.594702 -3562.2159 0 1253700 -3562.2159 -3562.2159 -11.947089 -13.194831 -19.34448 -3.3019567 -3562.2159 0 1253800 -3562.2159 -3562.2159 0.25645541 2.1492508 -3.2966938 1.9168093 -3562.2159 0 1253900 -3562.2159 -3562.2159 -0.179982 -0.080902845 -0.38974597 -0.069297178 -3562.2159 0 1254000 -3562.2159 -3562.2159 -0.00039248961 0.0021573459 -0.0040881932 0.00075337851 -3562.2159 0 1254075 -3562.2159 -3562.2159 1.6752739e-06 1.6643218e-06 1.7947862e-06 1.5667136e-06 -3562.2159 0 Loop time of 1.87366 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.8333261 -3562.21587731 -3562.21587731 Force two-norm initial, final = 49.1468 4.73494e-09 Force max component initial, final = 47.1109 1.90003e-09 Final line search alpha, max atom move = 1 1.90003e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 66.23 Neigh | 0.38459 | 0.38459 | 0.38459 | 0.0 | 20.53 Comm | 0.076583 | 0.076583 | 0.076583 | 0.0 | 4.09 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.05 Other | | 0.1704 | | | 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 = 305 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 : 1254075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254075 -3559.2839 -3559.2839 14139.378 -308.22866 -177.21558 42903.578 -3559.2839 0 1254100 -3559.5983 -3559.5983 -2297.1836 -5881.1795 -4859.0115 3848.6402 -3559.5983 0 1254200 -3559.6301 -3559.6301 -95.733488 109.8624 -469.21793 72.155059 -3559.6301 0 1254300 -3559.6314 -3559.6314 6.5175488 -17.104898 -106.2231 142.88064 -3559.6314 0 1254400 -3559.6314 -3559.6314 -4.4895201 -7.8967245 -6.8306716 1.2588358 -3559.6314 0 1254500 -3559.6314 -3559.6314 -4.0495355 2.8324406 -19.578103 4.5970557 -3559.6314 0 1254600 -3559.6314 -3559.6314 -1.4829001 0.14116604 4.7587281 -9.3485945 -3559.6314 0 1254700 -3559.6314 -3559.6314 0.06557111 0.055420227 0.43870581 -0.2974127 -3559.6314 0 1254800 -3559.6314 -3559.6314 -0.070753171 -0.19735917 -0.096618579 0.081718232 -3559.6314 0 1254900 -3559.6314 -3559.6314 -0.00029711476 0.00021998828 -0.00069323879 -0.00041809376 -3559.6314 0 1254924 -3559.6314 -3559.6314 -6.7786009e-05 -8.4568659e-05 -6.6573408e-05 -5.221596e-05 -3559.6314 0 Loop time of 2.04099 on 1 procs for 849 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 = -3559.2838947 -3559.63140704 -3559.63140704 Force two-norm initial, final = 47.2911 1.3706e-07 Force max component initial, final = 45.4216 8.95944e-08 Final line search alpha, max atom move = 1 8.95944e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 63.51 Neigh | 0.47387 | 0.47387 | 0.47387 | 0.0 | 23.22 Comm | 0.095774 | 0.095774 | 0.095774 | 0.0 | 4.69 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.1738 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 321 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254924 -3557.0253 -3557.0253 12706.945 -1068.4536 61.935978 39127.353 -3557.0253 0 1255000 -3557.3114 -3557.3114 145.51169 253.73989 -1493.9663 1676.7614 -3557.3114 0 1255100 -3557.3145 -3557.3145 -295.12528 -163.92948 -350.41131 -371.03504 -3557.3145 0 1255200 -3557.3148 -3557.3148 -25.92833 -36.564474 -12.684504 -28.536013 -3557.3148 0 1255300 -3557.3148 -3557.3148 23.278212 48.729475 13.616144 7.4890178 -3557.3148 0 1255400 -3557.3148 -3557.3148 -1.1429798 -3.2389718 -4.1816452 3.9916777 -3557.3148 0 1255500 -3557.3148 -3557.3148 2.1692558 -1.349435 10.654147 -2.7969444 -3557.3148 0 1255600 -3557.3148 -3557.3148 -0.071255277 -0.74753655 0.58225263 -0.048481911 -3557.3148 0 1255700 -3557.3148 -3557.3148 -0.12670202 -0.13512769 -0.10431289 -0.14066548 -3557.3148 0 1255800 -3557.3148 -3557.3148 0.019955794 0.0094928873 0.025569706 0.02480479 -3557.3148 0 1255900 -3557.3148 -3557.3148 -0.015480658 0.0024097836 -0.017140836 -0.03171092 -3557.3148 0 1256000 -3557.3148 -3557.3148 0.021790349 -0.0036727034 0.017219881 0.051823869 -3557.3148 0 1256100 -3557.3148 -3557.3148 9.615413e-06 -0.00013986268 9.5381537e-05 7.3327382e-05 -3557.3148 0 1256200 -3557.3148 -3557.3148 2.2392944e-06 1.334733e-05 -6.3315631e-06 -2.9788403e-07 -3557.3148 0 1256260 -3557.3148 -3557.3148 8.2761182e-07 1.2037521e-06 6.8222629e-07 5.9685711e-07 -3557.3148 0 Loop time of 3.36868 on 1 procs for 1336 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 = -3557.02532542 -3557.31483717 -3557.31483717 Force two-norm initial, final = 43.1267 1.63096e-09 Force max component initial, final = 41.4481 1.27597e-09 Final line search alpha, max atom move = 1 1.27597e-09 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4256 | 2.4256 | 2.4256 | 0.0 | 72.00 Neigh | 0.45229 | 0.45229 | 0.45229 | 0.0 | 13.43 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 3.92 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.05 Other | | 0.3567 | | | 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: 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 = 331 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 : 1256260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256260 -3557.7545 -3557.7545 -2240.358 -530.80358 636.55372 -6826.8241 -3557.7545 0 1256300 -3557.7642 -3557.7642 -481.19628 -51.093633 -711.77857 -680.71662 -3557.7642 0 1256400 -3557.7648 -3557.7648 7.1741659 -11.184906 17.661059 15.046344 -3557.7648 0 1256500 -3557.7648 -3557.7648 4.6035807 -3.3050132 10.110331 7.0054242 -3557.7648 0 1256600 -3557.7648 -3557.7648 -10.585114 1.6849386 -24.234985 -9.2052943 -3557.7648 0 1256700 -3557.7648 -3557.7648 1.0580779 0.019593937 3.4526395 -0.29799964 -3557.7648 0 1256770 -3557.7648 -3557.7648 -0.33988789 -0.65556225 -0.46802817 0.10392676 -3557.7648 0 Loop time of 1.55436 on 1 procs for 510 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 = -3557.7544847 -3557.76481751 -3557.76481751 Force two-norm initial, final = 7.5678 0.00086985 Force max component initial, final = 7.23575 0.000694757 Final line search alpha, max atom move = 1 0.000694757 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 68.47 Neigh | 0.24932 | 0.24932 | 0.24932 | 0.0 | 16.04 Comm | 0.08606 | 0.08606 | 0.08606 | 0.0 | 5.54 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.04 Other | | 0.1541 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 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 : 1256770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256770 -3555.5271 -3555.5271 11187.951 -1385.1419 431.67083 34517.323 -3555.5271 0 1256800 -3555.735 -3555.735 -3706.0731 -7179.9944 -2208.0529 -1730.1719 -3555.735 0 1256900 -3555.752 -3555.752 -267.35991 -476.00003 -361.98009 35.900388 -3555.752 0 1257000 -3555.7522 -3555.7522 -22.161046 -11.958813 -32.416168 -22.108157 -3555.7522 0 1257100 -3555.7522 -3555.7522 -2.3938086 -8.9926493 -12.910331 14.721554 -3555.7522 0 1257200 -3555.7522 -3555.7522 24.606844 36.418473 40.388945 -2.9868849 -3555.7522 0 1257300 -3555.7522 -3555.7522 0.77442219 0.10838196 0.77414034 1.4407443 -3555.7522 0 1257400 -3555.7522 -3555.7522 -0.021898349 -0.043564992 -0.037542635 0.015412578 -3555.7522 0 1257404 -3555.7522 -3555.7522 -0.0030147009 0.019807681 0.0066005557 -0.035452339 -3555.7522 0 Loop time of 2.13856 on 1 procs for 634 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 = -3555.52712798 -3555.7522034 -3555.7522034 Force two-norm initial, final = 38.0372 9.95573e-05 Force max component initial, final = 36.5809 3.75713e-05 Final line search alpha, max atom move = 1 3.75713e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 62.00 Neigh | 0.52111 | 0.52111 | 0.52111 | 0.0 | 24.37 Comm | 0.1545 | 0.1545 | 0.1545 | 0.0 | 7.22 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.1361 | | | 6.36 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: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 Neighbor list builds = 296 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 : 1257404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257404 -3553.8759 -3553.8759 9333.0987 -1914.3253 419.35023 29494.271 -3553.8759 0 1257500 -3554.0413 -3554.0413 -261.80526 455.65518 -1245.4446 4.373673 -3554.0413 0 1257600 -3554.0423 -3554.0423 -74.85883 -22.323269 93.742292 -295.99551 -3554.0423 0 1257700 -3554.0424 -3554.0424 -21.596382 -2.2742892 -20.265601 -42.249257 -3554.0424 0 1257800 -3554.0424 -3554.0424 -19.201378 10.722968 -58.479935 -9.8471676 -3554.0424 0 1257900 -3554.0424 -3554.0424 1.7148223 0.0094465205 3.7150688 1.4199516 -3554.0424 0 1258000 -3554.0424 -3554.0424 -0.023907584 0.54375834 -0.49704883 -0.11843226 -3554.0424 0 1258100 -3554.0424 -3554.0424 -0.057200305 -0.34526591 0.22218752 -0.048522529 -3554.0424 0 1258200 -3554.0424 -3554.0424 0.00057557981 0.0008741091 -0.013095545 0.013948176 -3554.0424 0 1258300 -3554.0424 -3554.0424 6.2800582e-05 0.00085530033 -0.00052224699 -0.0001446516 -3554.0424 0 1258400 -3554.0424 -3554.0424 1.8994946e-05 0.00021838725 0.00011902549 -0.0002804279 -3554.0424 0 1258500 -3554.0424 -3554.0424 1.3956695e-06 -3.6444704e-07 -5.4400284e-07 5.0954585e-06 -3554.0424 0 1258535 -3554.0424 -3554.0424 -8.6071515e-07 -5.9418827e-07 -7.8532318e-07 -1.202634e-06 -3554.0424 0 Loop time of 2.83072 on 1 procs for 1131 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 = -3553.87587899 -3554.04235954 -3554.04235954 Force two-norm initial, final = 32.5393 1.70726e-09 Force max component initial, final = 31.2732 1.27516e-09 Final line search alpha, max atom move = 1 1.27516e-09 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9453 | 1.9453 | 1.9453 | 0.0 | 68.72 Neigh | 0.44267 | 0.44267 | 0.44267 | 0.0 | 15.64 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 4.20 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.05 Other | | 0.3221 | | | 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: 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 = 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 : 1258535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258535 -3552.5144 -3552.5144 7790.3322 -1732.4559 451.16519 24652.287 -3552.5144 0 1258600 -3552.6282 -3552.6282 639.89648 538.69427 1739.1717 -358.1765 -3552.6282 0 1258700 -3552.6312 -3552.6312 29.46583 -10.819641 99.627451 -0.41031993 -3552.6312 0 1258800 -3552.6312 -3552.6312 -15.462231 0.67397913 -5.7747976 -41.285873 -3552.6312 0 1258900 -3552.6312 -3552.6312 4.3031062 -0.26033389 1.4526577 11.716995 -3552.6312 0 1259000 -3552.6312 -3552.6312 -1.5632819 -1.8804046 -2.5702623 -0.23917886 -3552.6312 0 1259100 -3552.6312 -3552.6312 -1.0860857 -1.1483367 -2.2924758 0.18255539 -3552.6312 0 1259137 -3552.6312 -3552.6312 -0.27489611 0.048491547 -0.28896147 -0.5842184 -3552.6312 0 Loop time of 1.57209 on 1 procs for 602 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 = -3552.51442757 -3552.63121759 -3552.63121759 Force two-norm initial, final = 27.1919 0.000736304 Force max component initial, final = 26.1506 0.000619727 Final line search alpha, max atom move = 1 0.000619727 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 66.07 Neigh | 0.31925 | 0.31925 | 0.31925 | 0.0 | 20.31 Comm | 0.04981 | 0.04981 | 0.04981 | 0.0 | 3.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.1636 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 227 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 : 1259137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259137 -3551.4304 -3551.4304 6031.4145 -1682.2279 253.64057 19522.831 -3551.4304 0 1259200 -3551.504 -3551.504 -693.49758 71.351572 -875.0128 -1276.8315 -3551.504 0 1259300 -3551.5055 -3551.5055 36.854215 -38.906081 -10.134734 159.60346 -3551.5055 0 1259400 -3551.5056 -3551.5056 -1.3113155 5.7702449 -4.2059535 -5.498238 -3551.5056 0 1259500 -3551.5056 -3551.5056 -1.9975237 -3.300949 -0.61434241 -2.0772798 -3551.5056 0 1259600 -3551.5056 -3551.5056 -0.69970917 -3.4771263 4.3531339 -2.975135 -3551.5056 0 1259700 -3551.5056 -3551.5056 -0.13916433 0.14488481 -0.77533156 0.21295375 -3551.5056 0 1259800 -3551.5056 -3551.5056 0.87009266 0.20658722 1.6463178 0.75737296 -3551.5056 0 1259900 -3551.5056 -3551.5056 -0.14914144 -0.20171617 -0.16926863 -0.076439529 -3551.5056 0 1260000 -3551.5056 -3551.5056 -0.00081067546 0.0085850855 0.0083192382 -0.01933635 -3551.5056 0 1260100 -3551.5056 -3551.5056 -0.035035504 0.0045336724 -0.039268804 -0.07037138 -3551.5056 0 1260124 -3551.5056 -3551.5056 -0.012161368 -0.01083327 -0.019632827 -0.006018007 -3551.5056 0 Loop time of 2.43954 on 1 procs for 987 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 = -3551.4303646 -3551.50558233 -3551.50558233 Force two-norm initial, final = 21.5635 3.05882e-05 Force max component initial, final = 20.7172 2.08396e-05 Final line search alpha, max atom move = 1 2.08396e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7103 | 1.7103 | 1.7103 | 0.0 | 70.11 Neigh | 0.43266 | 0.43266 | 0.43266 | 0.0 | 17.74 Comm | 0.089576 | 0.089576 | 0.089576 | 0.0 | 3.67 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.04 Other | | 0.2057 | | | 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 = 244 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 : 1260124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260124 -3550.6118 -3550.6118 4451.7447 -1482.3409 173.44436 14664.131 -3550.6118 0 1260200 -3550.6543 -3550.6543 202.7736 -275.40905 349.02807 534.70179 -3550.6543 0 1260300 -3550.655 -3550.655 45.029427 138.44783 -16.869668 13.510122 -3550.655 0 1260400 -3550.6551 -3550.6551 -11.512847 24.206825 -50.533984 -8.2113813 -3550.6551 0 1260500 -3550.6551 -3550.6551 -3.4114 -6.1581388 -14.842832 10.766771 -3550.6551 0 1260600 -3550.6551 -3550.6551 -0.24464141 -0.14122665 -0.30165882 -0.29103875 -3550.6551 0 1260700 -3550.6551 -3550.6551 -0.0090854113 -0.005809574 -0.010841456 -0.010605204 -3550.6551 0 1260800 -3550.6551 -3550.6551 -0.020906615 -0.029151722 -0.0076291099 -0.025939013 -3550.6551 0 1260900 -3550.6551 -3550.6551 -1.3438144e-08 -2.0828467e-08 -5.3689234e-08 3.4203269e-08 -3550.6551 0 1260975 -3550.6551 -3550.6551 3.7850056e-08 8.1337396e-09 9.0769483e-08 1.4646946e-08 -3550.6551 0 Loop time of 2.6778 on 1 procs for 851 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 = -3550.6118199 -3550.65507188 -3550.65507188 Force two-norm initial, final = 16.2208 1.71735e-10 Force max component initial, final = 15.566 9.63717e-11 Final line search alpha, max atom move = 1 9.63717e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7212 | 1.7212 | 1.7212 | 0.0 | 64.28 Neigh | 0.55918 | 0.55918 | 0.55918 | 0.0 | 20.88 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 4.74 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.04 Other | | 0.2692 | | | 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: 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 = 258 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 : 1260975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260975 -3550.0463 -3550.0463 3139.0674 -999.01999 187.59832 10228.624 -3550.0463 0 1261000 -3550.0654 -3550.0654 24.310005 70.129002 176.53642 -173.73541 -3550.0654 0 1261100 -3550.0673 -3550.0673 -1.3705182 -73.425859 32.801014 36.513291 -3550.0673 0 1261200 -3550.0674 -3550.0674 -9.2656065 -9.4094719 5.6007342 -23.988082 -3550.0674 0 1261300 -3550.0674 -3550.0674 -1.0291022 -1.8216941 2.1387166 -3.4043292 -3550.0674 0 1261400 -3550.0674 -3550.0674 -0.77356087 1.9080312 -0.93218369 -3.2965301 -3550.0674 0 1261500 -3550.0674 -3550.0674 -0.19330227 -0.299321 -0.1015765 -0.17900931 -3550.0674 0 1261600 -3550.0674 -3550.0674 0.26668822 -0.02496348 0.47484542 0.35018273 -3550.0674 0 1261700 -3550.0674 -3550.0674 8.2465836e-05 0.00052739953 -0.0098412649 0.0095612629 -3550.0674 0 1261800 -3550.0674 -3550.0674 0.0025254555 3.5011082e-05 0.00083399399 0.0067073614 -3550.0674 0 1261900 -3550.0674 -3550.0674 -0.00014900795 -0.00011890725 -0.00027141525 -5.6701356e-05 -3550.0674 0 1261990 -3550.0674 -3550.0674 -5.0183154e-06 -3.5000077e-06 -6.9809508e-06 -4.5739877e-06 -3550.0674 0 Loop time of 2.75584 on 1 procs for 1015 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 = -3550.04631648 -3550.06735754 -3550.06735754 Force two-norm initial, final = 11.3016 9.62236e-09 Force max component initial, final = 10.8602 7.41307e-09 Final line search alpha, max atom move = 1 7.41307e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0057 | 2.0057 | 2.0057 | 0.0 | 72.78 Neigh | 0.33194 | 0.33194 | 0.33194 | 0.0 | 12.04 Comm | 0.096938 | 0.096938 | 0.096938 | 0.0 | 3.52 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.04 Other | | 0.3198 | | | 11.60 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: 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 = 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 : 1261990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261990 -3549.7262 -3549.7262 1835.4019 -444.91877 173.29566 5777.8289 -3549.7262 0 1262000 -3549.7316 -3549.7316 20.054504 1020.311 106.85588 -1067.0034 -3549.7316 0 1262100 -3549.733 -3549.733 19.922183 -14.966252 159.50036 -84.767558 -3549.733 0 1262200 -3549.733 -3549.733 -4.365539 3.5311998 4.3383022 -20.966119 -3549.733 0 1262300 -3549.733 -3549.733 -10.175364 -14.272683 -18.898895 2.6454877 -3549.733 0 1262400 -3549.733 -3549.733 0.78010679 0.24178548 1.5350951 0.56343974 -3549.733 0 1262500 -3549.733 -3549.733 0.11575346 0.20842047 0.08162691 0.057213007 -3549.733 0 1262600 -3549.733 -3549.733 -0.36672714 -0.51482886 -0.34427301 -0.24107954 -3549.733 0 1262700 -3549.733 -3549.733 0.10466533 0.15276654 0.36717853 -0.20594908 -3549.733 0 1262800 -3549.733 -3549.733 -0.00052068397 0.005516862 0.0013180833 -0.0083969972 -3549.733 0 1262900 -3549.733 -3549.733 4.3854713e-06 3.9552124e-05 4.2998318e-05 -6.9394029e-05 -3549.733 0 1263000 -3549.733 -3549.733 -4.6310629e-06 4.8812499e-06 6.5456771e-06 -2.5320116e-05 -3549.733 0 1263060 -3549.733 -3549.733 -3.3051816e-07 -5.9210744e-07 -3.0134843e-08 -3.693122e-07 -3549.733 0 Loop time of 1.97096 on 1 procs for 1070 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 = -3549.72620472 -3549.73303593 -3549.73303593 Force two-norm initial, final = 6.37411 7.98999e-10 Force max component initial, final = 6.13558 6.28833e-10 Final line search alpha, max atom move = 1 6.28833e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 78.94 Neigh | 0.15405 | 0.15405 | 0.15405 | 0.0 | 7.82 Comm | 0.067196 | 0.067196 | 0.067196 | 0.0 | 3.41 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.06 Other | | 0.1925 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 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 : 1263060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263060 -3549.6494 -3549.6494 469.272 -82.376045 21.764138 1468.4279 -3549.6494 0 1263100 -3549.6498 -3549.6498 -22.697756 -31.663598 -23.530684 -12.898985 -3549.6498 0 1263200 -3549.6498 -3549.6498 -0.73213473 -0.48684351 -6.0811554 4.3715947 -3549.6498 0 1263300 -3549.6498 -3549.6498 2.5236382 0.2792841 3.5986805 3.6929501 -3549.6498 0 1263400 -3549.6498 -3549.6498 -0.69357255 -0.77429015 -0.37137329 -0.93505422 -3549.6498 0 1263500 -3549.6498 -3549.6498 -0.020510271 -0.094377911 0.12451091 -0.091663814 -3549.6498 0 1263600 -3549.6498 -3549.6498 -0.044752308 -0.03520465 -0.024138311 -0.074913962 -3549.6498 0 1263653 -3549.6498 -3549.6498 0.011261196 -0.12267843 0.040517624 0.1159444 -3549.6498 0 Loop time of 1.39964 on 1 procs for 593 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 = -3549.64939699 -3549.64983601 -3549.64983601 Force two-norm initial, final = 1.61545 0.000201223 Force max component initial, final = 1.5595 0.000130291 Final line search alpha, max atom move = 1 0.000130291 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 72.95 Neigh | 0.16825 | 0.16825 | 0.16825 | 0.0 | 12.02 Comm | 0.079281 | 0.079281 | 0.079281 | 0.0 | 5.66 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.04 Other | | 0.1303 | | | 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: 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 = 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 : 1263653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263653 -3549.8142 -3549.8142 -856.64542 219.27518 -19.432327 -2769.7791 -3549.8142 0 1263700 -3549.8158 -3549.8158 37.790927 -16.871602 90.637866 39.606518 -3549.8158 0 1263800 -3549.8159 -3549.8159 4.2635644 1.8444306 9.1493531 1.7969095 -3549.8159 0 1263900 -3549.8159 -3549.8159 9.3160266 10.25952 7.5865382 10.102021 -3549.8159 0 1264000 -3549.8159 -3549.8159 0.39604986 0.1713774 1.2102206 -0.19344839 -3549.8159 0 1264100 -3549.8159 -3549.8159 -0.012543233 0.0026657525 -0.17524251 0.13494706 -3549.8159 0 1264200 -3549.8159 -3549.8159 -0.14926331 -0.17248475 -0.030824434 -0.24448074 -3549.8159 0 1264300 -3549.8159 -3549.8159 0.12518239 0.13388434 0.10141495 0.14024789 -3549.8159 0 1264324 -3549.8159 -3549.8159 -0.027716999 -0.060573888 -0.088565511 0.065988402 -3549.8159 0 Loop time of 1.32052 on 1 procs for 671 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 = -3549.81424475 -3549.81586523 -3549.81586523 Force two-norm initial, final = 3.05432 0.000173202 Force max component initial, final = 2.94164 9.40568e-05 Final line search alpha, max atom move = 1 9.40568e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99418 | 0.99418 | 0.99418 | 0.0 | 75.29 Neigh | 0.15641 | 0.15641 | 0.15641 | 0.0 | 11.84 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 3.70 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1201 | | | 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: 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 = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264324 -3550.2211 -3550.2211 -2125.107 674.65888 -182.65293 -6867.3269 -3550.2211 0 1264400 -3550.2311 -3550.2311 -167.11394 -147.30184 -355.54379 1.5038251 -3550.2311 0 1264500 -3550.2313 -3550.2313 -7.5231986 -13.050444 17.091969 -26.611121 -3550.2313 0 1264600 -3550.2313 -3550.2313 6.6310771 -3.5030138 12.00823 11.388015 -3550.2313 0 1264700 -3550.2313 -3550.2313 0.74673685 2.5590669 0.65701594 -0.97587227 -3550.2313 0 1264800 -3550.2313 -3550.2313 0.41194823 -0.11915548 1.1694853 0.18551487 -3550.2313 0 1264900 -3550.2313 -3550.2313 0.22844343 0.012242306 0.55246472 0.12062326 -3550.2313 0 1264951 -3550.2313 -3550.2313 -0.21328867 -0.42336116 0.17836448 -0.39486935 -3550.2313 0 Loop time of 1.9002 on 1 procs for 627 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 = -3550.22109035 -3550.23126765 -3550.23126765 Force two-norm initial, final = 7.58809 0.000739076 Force max component initial, final = 7.2931 0.000449552 Final line search alpha, max atom move = 1 0.000449552 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 67.35 Neigh | 0.36907 | 0.36907 | 0.36907 | 0.0 | 19.42 Comm | 0.057693 | 0.057693 | 0.057693 | 0.0 | 3.04 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.04 Other | | 0.1927 | | | 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: 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 = 218 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 : 1264951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264951 -3550.8763 -3550.8763 -3352.6092 941.69679 -147.06871 -10852.456 -3550.8763 0 1265000 -3550.9014 -3550.9014 -426.34185 -1172.0831 -336.49034 229.54791 -3550.9014 0 1265100 -3550.9023 -3550.9023 -274.31672 -70.297231 -255.89078 -496.76215 -3550.9023 0 1265200 -3550.9023 -3550.9023 -2.9223371 10.922388 4.5295598 -24.218959 -3550.9023 0 1265300 -3550.9023 -3550.9023 -4.6590749 -80.355106 0.3344952 66.043386 -3550.9023 0 1265400 -3550.9023 -3550.9023 -0.19053695 3.3143559 -5.1428263 1.2568595 -3550.9023 0 1265500 -3550.9023 -3550.9023 -1.155398 -0.57062059 -2.8416376 -0.053935886 -3550.9023 0 1265600 -3550.9023 -3550.9023 -0.87726464 -1.1693537 -1.0783278 -0.38411247 -3550.9023 0 1265700 -3550.9023 -3550.9023 -0.54869448 1.6654421 -2.5722027 -0.73932284 -3550.9023 0 1265800 -3550.9023 -3550.9023 -0.014475403 0.015682022 -0.064441658 0.0053334275 -3550.9023 0 1265900 -3550.9023 -3550.9023 -0.0083095209 -0.026349984 0.016702851 -0.015281429 -3550.9023 0 1266000 -3550.9023 -3550.9023 -0.010343242 -0.016443444 0.00035775052 -0.014944033 -3550.9023 0 1266100 -3550.9023 -3550.9023 -1.1414338e-06 6.1805211e-06 8.7732744e-06 -1.8378097e-05 -3550.9023 0 1266200 -3550.9023 -3550.9023 2.4514756e-07 4.4303424e-07 4.547281e-07 -1.6231966e-07 -3550.9023 0 1266213 -3550.9023 -3550.9023 -1.1701249e-06 -1.1142564e-06 3.9059579e-07 -2.7867143e-06 -3550.9023 0 Loop time of 3.5444 on 1 procs for 1262 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 = -3550.87631993 -3550.90233937 -3550.90233937 Force two-norm initial, final = 11.9801 3.28448e-09 Force max component initial, final = 11.5239 2.95913e-09 Final line search alpha, max atom move = 1 2.95913e-09 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5149 | 2.5149 | 2.5149 | 0.0 | 70.95 Neigh | 0.53568 | 0.53568 | 0.53568 | 0.0 | 15.11 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 3.20 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.04 Other | | 0.3785 | | | 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: 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 = 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 : 1266213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266213 -3551.7896 -3551.7896 -4629.4073 1204.3837 -259.79641 -14832.809 -3551.7896 0 1266300 -3551.8385 -3551.8385 -1063.1014 -618.53066 -459.90024 -2110.8734 -3551.8385 0 1266400 -3551.839 -3551.839 -2.0964838 11.391923 2.8494788 -20.530853 -3551.839 0 1266500 -3551.839 -3551.839 -21.273535 -10.18159 -56.763839 3.1248246 -3551.839 0 1266600 -3551.8391 -3551.8391 -5.6587058 -52.683505 19.899033 15.808354 -3551.8391 0 1266700 -3551.8391 -3551.8391 0.11195226 -1.7513624 -0.79408962 2.8813088 -3551.8391 0 1266800 -3551.8391 -3551.8391 -0.017778789 -0.024938634 -0.012216761 -0.016180972 -3551.8391 0 1266900 -3551.8391 -3551.8391 0.0015561207 0.0014030868 0.0013422248 0.0019230505 -3551.8391 0 1267000 -3551.8391 -3551.8391 -1.249029e-06 -2.6455514e-06 -1.0743923e-06 -2.7143305e-08 -3551.8391 0 1267076 -3551.8391 -3551.8391 2.0867253e-08 -1.182246e-07 2.7990298e-07 -9.907662e-08 -3551.8391 0 Loop time of 1.86719 on 1 procs for 863 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 = -3551.78958813 -3551.83905265 -3551.83905265 Force two-norm initial, final = 16.3671 3.72754e-10 Force max component initial, final = 15.7476 2.97097e-10 Final line search alpha, max atom move = 1 2.97097e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 73.65 Neigh | 0.26539 | 0.26539 | 0.26539 | 0.0 | 14.21 Comm | 0.076053 | 0.076053 | 0.076053 | 0.0 | 4.07 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.1496 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 238 Dangerous builds = 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 : 1267076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267076 -3552.9728 -3552.9728 -5824.2695 1443.5083 -295.56641 -18620.751 -3552.9728 0 1267100 -3553.0451 -3553.0451 -1461.7891 -1239.726 -2560.1922 -585.44893 -3553.0451 0 1267200 -3553.0528 -3553.0528 -675.56403 -1018.9958 -307.69157 -700.00467 -3553.0528 0 1267300 -3553.0531 -3553.0531 -10.920381 -12.681805 -12.065337 -8.0139996 -3553.0531 0 1267400 -3553.0531 -3553.0531 -0.6916074 -4.6986155 4.5599481 -1.9361547 -3553.0531 0 1267500 -3553.0531 -3553.0531 6.7768286 8.4519873 6.2468492 5.6316492 -3553.0531 0 1267600 -3553.0531 -3553.0531 2.0014151 1.9977019 2.4653022 1.541241 -3553.0531 0 1267700 -3553.0531 -3553.0531 0.044700374 0.16280891 0.041164918 -0.069872707 -3553.0531 0 1267800 -3553.0531 -3553.0531 0.0030400123 0.0012083029 0.0061125382 0.0017991959 -3553.0531 0 1267900 -3553.0531 -3553.0531 0.00021958491 -0.00053028356 0.00023170226 0.00095733603 -3553.0531 0 1268000 -3553.0531 -3553.0531 8.462968e-06 1.7072968e-05 7.1819517e-06 1.1339837e-06 -3553.0531 0 1268059 -3553.0531 -3553.0531 -2.2192856e-07 -2.0098825e-07 -3.5002339e-08 -4.297951e-07 -3553.0531 0 Loop time of 2.10707 on 1 procs for 983 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 = -3552.97280109 -3553.05311689 -3553.05311689 Force two-norm initial, final = 20.5502 5.13614e-10 Force max component initial, final = 19.7641 4.56184e-10 Final line search alpha, max atom move = 1 4.56184e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 71.17 Neigh | 0.32748 | 0.32748 | 0.32748 | 0.0 | 15.54 Comm | 0.091532 | 0.091532 | 0.091532 | 0.0 | 4.34 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Other | | 0.1871 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 266 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 : 1268059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268059 -3554.4394 -3554.4394 -7072.068 1524.2533 -364.51518 -22375.942 -3554.4394 0 1268100 -3554.5509 -3554.5509 -2067.6976 -2058.6278 -2584.0228 -1560.4423 -3554.5509 0 1268200 -3554.5576 -3554.5576 203.28943 134.11336 218.59567 257.15926 -3554.5576 0 1268300 -3554.5577 -3554.5577 12.734507 8.0295434 14.51511 15.658868 -3554.5577 0 1268400 -3554.5577 -3554.5577 0.54402119 20.292421 -7.8193076 -10.84105 -3554.5577 0 1268500 -3554.5577 -3554.5577 -0.35714176 -0.34308319 -0.21154029 -0.51680179 -3554.5577 0 1268600 -3554.5577 -3554.5577 0.0039015768 -0.010488923 -0.003728555 0.025922209 -3554.5577 0 1268700 -3554.5577 -3554.5577 0.049485746 0.039488851 0.084757411 0.024210975 -3554.5577 0 1268800 -3554.5577 -3554.5577 -0.00012365508 -0.00028635041 -0.00067817266 0.00059355784 -3554.5577 0 1268900 -3554.5577 -3554.5577 -6.5079427e-06 -9.0846817e-06 1.5869214e-05 -2.6308361e-05 -3554.5577 0 1269000 -3554.5577 -3554.5577 5.8368695e-07 6.7892929e-07 5.8176585e-07 4.903657e-07 -3554.5577 0 1269044 -3554.5577 -3554.5577 -3.9893054e-07 -2.4131182e-07 -4.7113742e-07 -4.8434238e-07 -3554.5577 0 Loop time of 2.13541 on 1 procs for 985 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 = -3554.43936859 -3554.55772168 -3554.55772168 Force two-norm initial, final = 24.6855 7.88239e-10 Force max component initial, final = 23.7421 5.13914e-10 Final line search alpha, max atom move = 1 5.13914e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 72.33 Neigh | 0.27732 | 0.27732 | 0.27732 | 0.0 | 12.99 Comm | 0.11021 | 0.11021 | 0.11021 | 0.0 | 5.16 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.05 Other | | 0.202 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 221 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269044 -3556.1981 -3556.1981 -8350.1842 1408.8217 -367.69614 -26091.678 -3556.1981 0 1269100 -3556.3558 -3556.3558 320.90209 510.50138 -895.81446 1348.0193 -3556.3558 0 1269200 -3556.3615 -3556.3615 -55.596278 -135.72233 76.336005 -107.40251 -3556.3615 0 1269300 -3556.3616 -3556.3616 -10.465176 15.002498 2.4249956 -48.823021 -3556.3616 0 1269400 -3556.3616 -3556.3616 3.8011088 7.9504808 0.53210483 2.9207407 -3556.3616 0 1269500 -3556.3616 -3556.3616 7.2662492 0.18832077 15.165511 6.444916 -3556.3616 0 1269600 -3556.3616 -3556.3616 1.2560927 -0.57558919 5.7420891 -1.3982217 -3556.3616 0 1269700 -3556.3616 -3556.3616 -0.11333364 0.15832979 -0.038055921 -0.46027479 -3556.3616 0 1269800 -3556.3616 -3556.3616 0.04802097 0.093417855 0.094940637 -0.044295582 -3556.3616 0 1269900 -3556.3616 -3556.3616 -0.021771737 -0.0077942857 -0.00017012372 -0.057350801 -3556.3616 0 1270000 -3556.3616 -3556.3616 -0.0031441716 -0.0050194459 -0.0046561047 0.0002430357 -3556.3616 0 1270100 -3556.3616 -3556.3616 -5.6773155e-06 5.0721997e-05 -5.3966301e-05 -1.3787643e-05 -3556.3616 0 1270200 -3556.3616 -3556.3616 1.7469588e-07 1.1849329e-07 1.8961089e-07 2.1598347e-07 -3556.3616 0 1270300 -3556.3616 -3556.3616 -3.2085906e-07 -7.6597595e-08 -4.829025e-07 -4.0307708e-07 -3556.3616 0 1270311 -3556.3616 -3556.3616 1.0583437e-07 1.3610764e-07 2.025789e-08 1.6113757e-07 -3556.3616 0 Loop time of 2.75755 on 1 procs for 1267 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 = -3556.19806558 -3556.36164489 -3556.36164489 Force two-norm initial, final = 28.76 2.8048e-10 Force max component initial, final = 27.6738 1.7091e-10 Final line search alpha, max atom move = 1 1.7091e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9961 | 1.9961 | 1.9961 | 0.0 | 72.39 Neigh | 0.41319 | 0.41319 | 0.41319 | 0.0 | 14.98 Comm | 0.095898 | 0.095898 | 0.095898 | 0.0 | 3.48 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.05 Other | | 0.2506 | | | 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: 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 = 320 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 : 1270311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270311 -3558.2528 -3558.2528 -9517.0459 1092.0699 -252.82346 -29390.384 -3558.2528 0 1270400 -3558.4635 -3558.4635 985.94429 144.44634 1657.3695 1156.017 -3558.4635 0 1270500 -3558.4659 -3558.4659 -39.744855 -21.64928 -176.02644 78.441158 -3558.4659 0 1270600 -3558.4661 -3558.4661 -37.145439 -95.843619 -30.145766 14.553068 -3558.4661 0 1270700 -3558.4661 -3558.4661 -5.6804972 8.5535856 -14.554087 -11.04099 -3558.4661 0 1270800 -3558.4661 -3558.4661 -3.1954064 -0.26315289 -5.5634465 -3.7596197 -3558.4661 0 1270900 -3558.4661 -3558.4661 0.39751638 0.40144344 0.35685659 0.43424911 -3558.4661 0 1271000 -3558.4661 -3558.4661 -0.2494909 -0.15168796 -0.61279115 0.01600641 -3558.4661 0 1271100 -3558.4661 -3558.4661 0.061135895 0.074069235 0.046318702 0.06301975 -3558.4661 0 1271200 -3558.4661 -3558.4661 0.00052380283 0.00095474495 0.00025939115 0.00035727238 -3558.4661 0 1271300 -3558.4661 -3558.4661 2.7665643e-05 9.2891876e-05 -7.8728084e-05 6.8833139e-05 -3558.4661 0 1271400 -3558.4661 -3558.4661 -2.8580888e-07 -1.9069455e-07 -1.1580974e-07 -5.5092235e-07 -3558.4661 0 1271493 -3558.4661 -3558.4661 -3.3556712e-08 -2.0985164e-08 -2.9002507e-08 -5.0682464e-08 -3558.4661 0 Loop time of 2.90893 on 1 procs for 1182 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 = -3558.25281951 -3558.46614074 -3558.46614074 Force two-norm initial, final = 32.3834 1.15003e-10 Force max component initial, final = 31.1583 5.3732e-11 Final line search alpha, max atom move = 1 5.3732e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1985 | 2.1985 | 2.1985 | 0.0 | 75.58 Neigh | 0.32016 | 0.32016 | 0.32016 | 0.0 | 11.01 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 4.31 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.04 Other | | 0.2634 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 277 Dangerous builds = 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 : 1271493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271493 -3560.5922 -3560.5922 -10531.452 767.26976 -147.67311 -32213.952 -3560.5922 0 1271500 -3560.7674 -3560.7674 811.22726 883.49168 -647.35783 2197.5479 -3560.7674 0 1271600 -3560.8506 -3560.8506 -3183.4062 -3310.1843 -3671.4857 -2568.5486 -3560.8506 0 1271700 -3560.8529 -3560.8529 30.143051 24.98533 36.539576 28.904248 -3560.8529 0 1271800 -3560.853 -3560.853 7.2588011 -2.7303503 -0.19845766 24.705211 -3560.853 0 1271900 -3560.853 -3560.853 -25.49771 -35.641218 -25.575786 -15.276126 -3560.853 0 1272000 -3560.853 -3560.853 0.59056384 -0.73445587 1.0169694 1.489178 -3560.853 0 1272100 -3560.853 -3560.853 0.50996764 0.23423927 0.80490461 0.49075903 -3560.853 0 1272200 -3560.853 -3560.853 -0.040018286 -0.57988318 1.4933956 -1.0335673 -3560.853 0 1272300 -3560.853 -3560.853 -0.27772848 -0.18662073 -0.54672121 -0.099843506 -3560.853 0 1272400 -3560.853 -3560.853 -0.13076151 -0.25459753 -0.063532917 -0.074154094 -3560.853 0 1272500 -3560.853 -3560.853 -0.07204224 -0.093338776 -0.03850255 -0.084285393 -3560.853 0 1272600 -3560.853 -3560.853 0.13892147 0.13098275 0.060019434 0.22576221 -3560.853 0 1272700 -3560.853 -3560.853 -0.00036913152 -0.0032822419 0.0065575882 -0.0043827409 -3560.853 0 1272800 -3560.853 -3560.853 -2.5385855e-05 -0.00023319098 4.1592673e-05 0.00011544074 -3560.853 0 1272900 -3560.853 -3560.853 -5.1861668e-06 -4.4969502e-06 -5.3507375e-06 -5.7108126e-06 -3560.853 0 1273000 -3560.853 -3560.853 -1.5352614e-07 -1.0313764e-06 -5.7195239e-08 6.2799316e-07 -3560.853 0 1273023 -3560.853 -3560.853 9.2504916e-08 1.6280664e-07 1.0401236e-07 1.0695752e-08 -3560.853 0 Loop time of 3.83976 on 1 procs for 1530 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 = -3560.5922468 -3560.85300196 -3560.85300196 Force two-norm initial, final = 35.4919 2.5485e-10 Force max component initial, final = 34.1339 1.72396e-10 Final line search alpha, max atom move = 1 1.72396e-10 Iterations, force evaluations = 1530 3060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7777 | 2.7777 | 2.7777 | 0.0 | 72.34 Neigh | 0.43367 | 0.43367 | 0.43367 | 0.0 | 11.29 Comm | 0.16131 | 0.16131 | 0.16131 | 0.0 | 4.20 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.05 Other | | 0.4649 | | | 12.11 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: 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 = 331 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 : 1273023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273023 -3563.1647 -3563.1647 -11189.897 66.600573 268.36791 -33904.66 -3563.1647 0 1273100 -3563.4529 -3563.4529 -698.8472 -1437.176 254.54212 -913.90777 -3563.4529 0 1273200 -3563.4609 -3563.4609 -142.17937 -327.2328 -400.34512 301.03982 -3563.4609 0 1273300 -3563.4611 -3563.4611 -34.799101 31.907428 30.317697 -166.62243 -3563.4611 0 1273400 -3563.4611 -3563.4611 -41.672904 -27.834219 -87.872423 -9.3120705 -3563.4611 0 1273500 -3563.4611 -3563.4611 0.1345731 -0.2771158 2.6078101 -1.926975 -3563.4611 0 1273600 -3563.4611 -3563.4611 -3.6350781 -8.4320109 -2.9359183 0.46269479 -3563.4611 0 1273700 -3563.4611 -3563.4611 -0.56811713 -1.5937319 -1.5937483 1.4831288 -3563.4611 0 1273800 -3563.4611 -3563.4611 -0.20438849 -0.39362437 -0.012024447 -0.20751665 -3563.4611 0 1273890 -3563.4611 -3563.4611 -0.15211352 -0.018231312 -0.13812552 -0.29998373 -3563.4611 0 Loop time of 2.47334 on 1 procs for 867 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 = -3563.16470366 -3563.4610962 -3563.4610962 Force two-norm initial, final = 37.3753 0.000526885 Force max component initial, final = 35.9052 0.000317703 Final line search alpha, max atom move = 1 0.000317703 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.602 | 1.602 | 1.602 | 0.0 | 64.77 Neigh | 0.53214 | 0.53214 | 0.53214 | 0.0 | 21.51 Comm | 0.14478 | 0.14478 | 0.14478 | 0.0 | 5.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.04 Other | | 0.1932 | | | 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: 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 = 329 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 : 1273890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273890 -3565.8544 -3565.8544 -11579.423 -1121.8405 539.59312 -34156.022 -3565.8544 0 1273900 -3566.0963 -3566.0963 -5219.5537 -4282.1826 -8996.0844 -2380.3942 -3566.0963 0 1274000 -3566.1564 -3566.1564 -692.19844 -809.07409 790.04019 -2057.5614 -3566.1564 0 1274100 -3566.1606 -3566.1606 -37.876766 -43.823394 -5.2503606 -64.556543 -3566.1606 0 1274200 -3566.1606 -3566.1606 -77.420826 -153.30205 -63.038556 -15.921869 -3566.1606 0 1274300 -3566.1606 -3566.1606 0.083650041 -0.63759323 -1.7621593 2.6507026 -3566.1606 0 1274400 -3566.1606 -3566.1606 -7.326041 -9.1956617 -5.3210657 -7.4613955 -3566.1606 0 1274500 -3566.1606 -3566.1606 2.3911706 2.7108927 3.18898 1.2736391 -3566.1606 0 1274600 -3566.1606 -3566.1606 1.5214049 0.99751269 1.7623393 1.8043628 -3566.1606 0 1274700 -3566.1606 -3566.1606 0.097861467 0.04953521 0.09917815 0.14487104 -3566.1606 0 1274800 -3566.1606 -3566.1606 0.0066997546 -0.00012200025 -0.0048980378 0.025119302 -3566.1606 0 1274900 -3566.1606 -3566.1606 3.2533949e-05 1.636373e-05 -5.61324e-05 0.00013737052 -3566.1606 0 1275000 -3566.1606 -3566.1606 -7.7439979e-07 -4.2359736e-06 -4.7208227e-06 6.6335969e-06 -3566.1606 0 1275068 -3566.1606 -3566.1606 4.1784261e-07 3.3492921e-07 3.8666908e-07 5.3192953e-07 -3566.1606 0 Loop time of 2.93985 on 1 procs for 1178 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 = -3565.85440038 -3566.16061048 -3566.16061048 Force two-norm initial, final = 37.6955 8.2154e-10 Force max component initial, final = 36.1506 5.63036e-10 Final line search alpha, max atom move = 1 5.63036e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0788 | 2.0788 | 2.0788 | 0.0 | 70.71 Neigh | 0.45316 | 0.45316 | 0.45316 | 0.0 | 15.41 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 3.62 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.05 Other | | 0.2998 | | | 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: 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 = 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 : 1275068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275068 -3568.4635 -3568.4635 -11149.568 -2631.5039 1216.0774 -32033.276 -3568.4635 0 1275100 -3568.7153 -3568.7153 -1012.6703 -1276.1146 1370.4554 -3132.3518 -3568.7153 0 1275200 -3568.7346 -3568.7346 -548.35216 -628.53066 -124.91147 -891.61434 -3568.7346 0 1275300 -3568.7349 -3568.7349 13.607794 16.633868 4.2825435 19.90697 -3568.7349 0 1275400 -3568.7349 -3568.7349 2.8921998 0.95584582 4.1668826 3.5538711 -3568.7349 0 1275500 -3568.7349 -3568.7349 -4.2305303 -12.460618 5.6677575 -5.898731 -3568.7349 0 1275600 -3568.7349 -3568.7349 -1.1048614 -4.8797529 -3.888401 5.4535697 -3568.7349 0 1275700 -3568.7349 -3568.7349 0.54858126 0.25904073 0.71483701 0.67186604 -3568.7349 0 1275800 -3568.7349 -3568.7349 -0.12299418 -0.34800742 -0.11345996 0.092484838 -3568.7349 0 1275900 -3568.7349 -3568.7349 0.042565477 -0.032167749 0.05800243 0.10186175 -3568.7349 0 1276000 -3568.7349 -3568.7349 -0.025987651 -0.20471808 0.15644276 -0.029687629 -3568.7349 0 1276100 -3568.7349 -3568.7349 9.765358e-05 1.2834098e-06 0.0073447091 -0.0070530317 -3568.7349 0 1276200 -3568.7349 -3568.7349 2.4906357e-07 1.3613789e-06 -1.0351331e-06 4.2094493e-07 -3568.7349 0 1276207 -3568.7349 -3568.7349 -1.7329006e-07 -6.393796e-07 3.2055568e-07 -2.0104626e-07 -3568.7349 0 Loop time of 2.44867 on 1 procs for 1139 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 = -3568.4634534 -3568.73494195 -3568.73494195 Force two-norm initial, final = 35.4794 8.9687e-10 Force max component initial, final = 33.8847 6.75913e-10 Final line search alpha, max atom move = 1 6.75913e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7657 | 1.7657 | 1.7657 | 0.0 | 72.11 Neigh | 0.35219 | 0.35219 | 0.35219 | 0.0 | 14.38 Comm | 0.080732 | 0.080732 | 0.080732 | 0.0 | 3.30 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.05 Other | | 0.2485 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276207 -3570.6914 -3570.6914 -9299.6096 -4094.0251 2499.0232 -26303.827 -3570.6914 0 1276300 -3570.8736 -3570.8736 -259.39609 -313.20963 -205.64809 -259.33056 -3570.8736 0 1276400 -3570.8748 -3570.8748 -15.177246 -19.036478 -24.778558 -1.7167032 -3570.8748 0 1276500 -3570.8749 -3570.8749 4.4365066 4.2486803 5.5579133 3.5029262 -3570.8749 0 1276600 -3570.8749 -3570.8749 0.47276677 0.50805123 -0.10213254 1.0123816 -3570.8749 0 1276700 -3570.8749 -3570.8749 0.36820888 -2.6907902 2.8936354 0.90178144 -3570.8749 0 1276800 -3570.8749 -3570.8749 -0.090944684 -0.087759175 -0.2051842 0.020109326 -3570.8749 0 1276900 -3570.8749 -3570.8749 -0.10094854 -0.2004239 0.042743514 -0.14516523 -3570.8749 0 1277000 -3570.8749 -3570.8749 -0.00038709897 -0.00054344682 -0.0014994707 0.00088162064 -3570.8749 0 1277100 -3570.8749 -3570.8749 -4.9546662e-07 3.0694961e-06 -3.3306509e-06 -1.225245e-06 -3570.8749 0 1277164 -3570.8749 -3570.8749 1.709699e-08 -6.7763949e-08 1.7378329e-07 -5.4728368e-08 -3570.8749 0 Loop time of 2.39546 on 1 procs for 957 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 = -3570.69138809 -3570.87489743 -3570.87489743 Force two-norm initial, final = 29.4955 2.37907e-10 Force max component initial, final = 27.8095 1.83646e-10 Final line search alpha, max atom move = 1 1.83646e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 72.20 Neigh | 0.38495 | 0.38495 | 0.38495 | 0.0 | 16.07 Comm | 0.088722 | 0.088722 | 0.088722 | 0.0 | 3.70 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.04 Other | | 0.1911 | | | 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: 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 = 276 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 : 1277164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277164 -3572.1767 -3572.1767 -6160.7579 -5489.3267 4049.6444 -17042.591 -3572.1767 0 1277200 -3572.2476 -3572.2476 1133.657 1643.7561 -306.35128 2063.5663 -3572.2476 0 1277300 -3572.2523 -3572.2523 -422.4047 -643.55995 -84.015578 -539.63857 -3572.2523 0 1277400 -3572.2529 -3572.2529 -15.016692 -21.334036 -10.549829 -13.166212 -3572.2529 0 1277500 -3572.2529 -3572.2529 -0.26549851 8.078083 -7.5887213 -1.2858572 -3572.2529 0 1277600 -3572.2529 -3572.2529 0.52187007 0.62071944 -1.315 2.2598907 -3572.2529 0 1277700 -3572.2529 -3572.2529 -0.16340644 2.0900082 -3.111239 0.53101156 -3572.2529 0 1277800 -3572.2529 -3572.2529 0.51395962 1.6559807 0.15039887 -0.26450068 -3572.2529 0 1277900 -3572.2529 -3572.2529 0.42120053 0.88426495 -0.99542486 1.3747615 -3572.2529 0 1278000 -3572.2529 -3572.2529 0.0016065153 0.042204306 -0.012371821 -0.025012939 -3572.2529 0 1278100 -3572.2529 -3572.2529 -4.6487686e-06 -5.6311352e-06 -8.6048386e-07 -7.4546866e-06 -3572.2529 0 1278200 -3572.2529 -3572.2529 1.3301798e-07 1.656088e-07 -8.7057075e-08 3.205022e-07 -3572.2529 0 1278258 -3572.2529 -3572.2529 4.0325473e-08 4.1441644e-10 1.1650079e-07 4.0612073e-09 -3572.2529 0 Loop time of 2.09593 on 1 procs for 1094 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 = -3572.1767092 -3572.25294964 -3572.25294964 Force two-norm initial, final = 20.172 1.30504e-10 Force max component initial, final = 18.0108 1.23072e-10 Final line search alpha, max atom move = 1 1.23072e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 72.80 Neigh | 0.28801 | 0.28801 | 0.28801 | 0.0 | 13.74 Comm | 0.08785 | 0.08785 | 0.08785 | 0.0 | 4.19 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Other | | 0.1929 | | | 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: 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 = 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 : 1278258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278258 -3572.6759 -3572.6759 -2057.6583 -6593.5309 5727.0507 -5306.4946 -3572.6759 0 1278300 -3572.6837 -3572.6837 32.982537 5.5612544 -81.175182 174.56154 -3572.6837 0 1278400 -3572.684 -3572.684 3.2607577 0.35192437 -8.4411296 17.871478 -3572.684 0 1278500 -3572.684 -3572.684 7.5101161 20.484992 -6.3396583 8.3850141 -3572.684 0 1278600 -3572.684 -3572.684 -1.2576313 -2.3463733 -3.3739092 1.9473885 -3572.684 0 1278700 -3572.684 -3572.684 0.10650633 -0.078827212 0.04947351 0.34887269 -3572.684 0 1278800 -3572.684 -3572.684 -0.095226853 -0.066209398 -0.04038973 -0.17908143 -3572.684 0 1278900 -3572.684 -3572.684 0.0080580408 0.013257466 0.0068727436 0.0040439131 -3572.684 0 1279000 -3572.684 -3572.684 6.9601078e-05 -0.00026776177 -0.00036578472 0.00084234973 -3572.684 0 1279042 -3572.684 -3572.684 -9.6369088e-07 3.4121624e-06 -3.1363926e-06 -3.1668425e-06 -3572.684 0 Loop time of 1.42431 on 1 procs for 784 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 = -3572.67588153 -3572.68404663 -3572.68404663 Force two-norm initial, final = 10.936 6.34687e-09 Force max component initial, final = 6.96632 3.60536e-09 Final line search alpha, max atom move = 1 3.60536e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 72.58 Neigh | 0.21007 | 0.21007 | 0.21007 | 0.0 | 14.75 Comm | 0.053767 | 0.053767 | 0.053767 | 0.0 | 3.77 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.1256 | | | 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: 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 = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279042 -3572.2206 -3572.2206 1987.4994 -6988.9804 6901.3119 6050.1669 -3572.2206 0 1279100 -3572.2309 -3572.2309 -670.41463 -548.77413 -583.78259 -878.68718 -3572.2309 0 1279200 -3572.2313 -3572.2313 -56.275181 -45.558956 -51.636721 -71.629864 -3572.2313 0 1279300 -3572.2313 -3572.2313 -1.334331 -0.85524641 -0.63020971 -2.5175368 -3572.2313 0 1279400 -3572.2313 -3572.2313 0.69722534 3.5022741 0.56430799 -1.974906 -3572.2313 0 1279500 -3572.2313 -3572.2313 0.29617409 -1.1999829 1.3818641 0.70664105 -3572.2313 0 1279600 -3572.2313 -3572.2313 0.00022568788 -0.0011379092 0.0029768915 -0.0011619187 -3572.2313 0 1279700 -3572.2313 -3572.2313 6.1180455e-05 9.4305803e-05 2.2775227e-05 6.6460334e-05 -3572.2313 0 1279772 -3572.2313 -3572.2313 -1.515233e-07 4.2543122e-07 -2.7496549e-07 -6.0503562e-07 -3572.2313 0 Loop time of 1.33046 on 1 procs for 730 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 = -3572.22064011 -3572.23130913 -3572.23130913 Force two-norm initial, final = 12.3561 8.46393e-10 Force max component initial, final = 7.38351 6.39168e-10 Final line search alpha, max atom move = 1 6.39168e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94901 | 0.94901 | 0.94901 | 0.0 | 71.33 Neigh | 0.20852 | 0.20852 | 0.20852 | 0.0 | 15.67 Comm | 0.052156 | 0.052156 | 0.052156 | 0.0 | 3.92 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1198 | | | 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: 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 = 192 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279772 -3571.099 -3571.099 5205.9863 -6625.5042 7339.5429 14903.92 -3571.099 0 1279800 -3571.1466 -3571.1466 8.5955975 437.43121 -971.74721 560.10279 -3571.1466 0 1279900 -3571.1512 -3571.1512 -25.723538 -26.10417 -16.204171 -34.862272 -3571.1512 0 1280000 -3571.1513 -3571.1513 -7.8842111 9.643403 -13.79519 -19.500846 -3571.1513 0 1280100 -3571.1513 -3571.1513 31.686574 37.913589 69.734887 -12.588753 -3571.1513 0 1280200 -3571.1513 -3571.1513 0.1752439 1.0138082 -0.47258196 -0.015494546 -3571.1513 0 1280300 -3571.1513 -3571.1513 0.11748562 0.012847841 0.18948132 0.1501277 -3571.1513 0 1280400 -3571.1513 -3571.1513 0.011258484 0.001625049 0.021168563 0.010981838 -3571.1513 0 1280500 -3571.1513 -3571.1513 4.3007799e-05 0.00010072447 9.3036247e-05 -6.4737323e-05 -3571.1513 0 1280600 -3571.1513 -3571.1513 -1.2167721e-07 -6.0048323e-07 -2.6167433e-07 4.9712593e-07 -3571.1513 0 1280679 -3571.1513 -3571.1513 -1.0460366e-06 -1.5764577e-06 -2.2093193e-07 -1.3407201e-06 -3571.1513 0 Loop time of 2.37955 on 1 procs for 907 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 = -3571.09897634 -3571.15134444 -3571.15134444 Force two-norm initial, final = 19.5127 2.20852e-09 Force max component initial, final = 15.7464 1.66626e-09 Final line search alpha, max atom move = 1 1.66626e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.549 | 1.549 | 1.549 | 0.0 | 65.09 Neigh | 0.5279 | 0.5279 | 0.5279 | 0.0 | 22.18 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 4.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.04 Other | | 0.1933 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 222 Dangerous builds = 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 : 1280679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280679 -3569.6732 -3569.6732 6996.0856 -5862.7335 7049.5762 19801.414 -3569.6732 0 1280700 -3569.7485 -3569.7485 -11.454978 1437.0189 303.74696 -1775.1307 -3569.7485 0 1280800 -3569.7589 -3569.7589 -312.21406 -197.64832 -314.5454 -424.44847 -3569.7589 0 1280900 -3569.7598 -3569.7598 -87.647163 -132.43519 -58.264903 -72.241393 -3569.7598 0 1281000 -3569.7598 -3569.7598 2.3552927 -19.342462 33.16648 -6.7581396 -3569.7598 0 1281100 -3569.7598 -3569.7598 -1.9179478 -2.7128319 0.11973462 -3.160746 -3569.7598 0 1281200 -3569.7598 -3569.7598 -0.34563316 -0.33185495 -0.34212548 -0.36291905 -3569.7598 0 1281300 -3569.7598 -3569.7598 0.25009642 -0.16323425 -0.021224631 0.93474813 -3569.7598 0 1281400 -3569.7598 -3569.7598 0.089171114 0.17412662 -0.037868177 0.1312549 -3569.7598 0 1281500 -3569.7598 -3569.7598 -0.00079623332 -0.010309302 0.023923712 -0.016003109 -3569.7598 0 1281600 -3569.7598 -3569.7598 -0.00027732673 -0.0030648265 0.0030922366 -0.00085939029 -3569.7598 0 1281700 -3569.7598 -3569.7598 0.00031547728 -0.0018707682 0.0022938369 0.00052336314 -3569.7598 0 1281800 -3569.7598 -3569.7598 0.00023259174 0.00024566963 0.00022072022 0.00023138536 -3569.7598 0 1281868 -3569.7598 -3569.7598 -3.0719572e-07 -9.8114268e-07 -1.0284028e-07 1.6239582e-07 -3569.7598 0 Loop time of 2.72552 on 1 procs for 1189 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 = -3569.67321704 -3569.75980213 -3569.75980213 Force two-norm initial, final = 23.9162 1.0662e-09 Force max component initial, final = 20.9249 1.03727e-09 Final line search alpha, max atom move = 1 1.03727e-09 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0473 | 2.0473 | 2.0473 | 0.0 | 75.11 Neigh | 0.31139 | 0.31139 | 0.31139 | 0.0 | 11.43 Comm | 0.090388 | 0.090388 | 0.090388 | 0.0 | 3.32 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.05 Other | | 0.2747 | | | 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: 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 = 217 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281868 -3568.2189 -3568.2189 7346.3486 -5013.4017 6364.7159 20687.731 -3568.2189 0 1281900 -3568.3062 -3568.3062 -274.58861 -100.1374 -630.75917 -92.869268 -3568.3062 0 1282000 -3568.3123 -3568.3123 51.896812 15.0422 79.751157 60.897079 -3568.3123 0 1282100 -3568.3129 -3568.3129 -17.521942 -5.3410699 -17.717514 -29.507243 -3568.3129 0 1282200 -3568.3129 -3568.3129 -2.3214231 -1.5786794 -2.339117 -3.0464727 -3568.3129 0 1282300 -3568.3129 -3568.3129 -6.5171458 10.329481 -26.433374 -3.4475441 -3568.3129 0 1282400 -3568.3129 -3568.3129 -0.2137811 -0.17488738 -0.22584942 -0.2406065 -3568.3129 0 1282500 -3568.3129 -3568.3129 0.0065006366 0.050851127 -0.018639731 -0.012709485 -3568.3129 0 1282600 -3568.3129 -3568.3129 -7.6369518e-05 -0.00019587632 -1.8587877e-05 -1.4644354e-05 -3568.3129 0 1282700 -3568.3129 -3568.3129 -1.1681081e-08 -1.7455821e-07 -7.2560353e-08 2.1207532e-07 -3568.3129 0 1282747 -3568.3129 -3568.3129 -2.0035362e-08 8.977404e-08 -3.3123267e-08 -1.1675686e-07 -3568.3129 0 Loop time of 1.8497 on 1 procs for 879 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 = -3568.21894774 -3568.31289771 -3568.31289771 Force two-norm initial, final = 24.4022 1.66467e-10 Force max component initial, final = 21.8673 1.23407e-10 Final line search alpha, max atom move = 1 1.23407e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 72.46 Neigh | 0.26941 | 0.26941 | 0.26941 | 0.0 | 14.56 Comm | 0.066318 | 0.066318 | 0.066318 | 0.0 | 3.59 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.05 Other | | 0.1725 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 219 Dangerous builds = 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 : 1282747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282747 -3566.9007 -3566.9007 6759.8802 -4155.7588 5344.1384 19091.261 -3566.9007 0 1282800 -3566.9776 -3566.9776 -673.72083 -447.5805 -1697.0055 123.42353 -3566.9776 0 1282900 -3566.9801 -3566.9801 99.699841 244.32076 -122.96504 177.7438 -3566.9801 0 1283000 -3566.9803 -3566.9803 -13.2879 0.93781845 -4.4253616 -36.376156 -3566.9803 0 1283100 -3566.9803 -3566.9803 -0.035171437 1.3297127 -1.7859871 0.35076015 -3566.9803 0 1283200 -3566.9803 -3566.9803 -0.13228891 0.31444847 -0.49567863 -0.21563657 -3566.9803 0 1283300 -3566.9803 -3566.9803 -0.22512619 -0.1886592 -0.21509899 -0.27162039 -3566.9803 0 1283400 -3566.9803 -3566.9803 0.05103348 0.094638445 0.05722585 0.0012361467 -3566.9803 0 1283484 -3566.9803 -3566.9803 -5.7374571e-06 1.9651928e-05 -2.9653028e-05 -7.2112713e-06 -3566.9803 0 Loop time of 1.52927 on 1 procs for 737 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 = -3566.90071858 -3566.98026215 -3566.98026215 Force two-norm initial, final = 22.2685 1.74445e-07 Force max component initial, final = 20.1856 4.29718e-08 Final line search alpha, max atom move = 1 4.29718e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 68.61 Neigh | 0.29015 | 0.29015 | 0.29015 | 0.0 | 18.97 Comm | 0.057594 | 0.057594 | 0.057594 | 0.0 | 3.77 Output | 0.0034328 | 0.0034328 | 0.0034328 | 0.0 | 0.22 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.128 | | | 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: 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 = 225 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283484 -3565.8032 -3565.8032 5664.6588 -3292.7401 4201.7512 16084.965 -3565.8032 0 1283500 -3565.8501 -3565.8501 4420.7198 4245.3187 1593.6431 7423.1974 -3565.8501 0 1283600 -3565.8595 -3565.8595 45.747451 -0.42472945 109.54502 28.122064 -3565.8595 0 1283700 -3565.8597 -3565.8597 54.134157 97.874981 15.907634 48.619855 -3565.8597 0 1283800 -3565.8597 -3565.8597 3.6158047 -2.7198261 1.007737 12.559503 -3565.8597 0 1283900 -3565.8597 -3565.8597 -1.5226835 -2.2579482 -11.702494 9.3923918 -3565.8597 0 1284000 -3565.8597 -3565.8597 0.41776944 1.5337161 0.40999683 -0.69040464 -3565.8597 0 1284100 -3565.8597 -3565.8597 -0.34254011 0.20479767 -0.21414407 -1.0182739 -3565.8597 0 1284200 -3565.8597 -3565.8597 0.00025650741 0.00041604199 0.00021962628 0.00013385394 -3565.8597 0 1284257 -3565.8597 -3565.8597 -4.9737555e-05 -0.00014568254 9.1483028e-05 -9.5013156e-05 -3565.8597 0 Loop time of 1.69206 on 1 procs for 773 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 = -3565.80315248 -3565.85966995 -3565.85966995 Force two-norm initial, final = 18.6352 7.50265e-07 Force max component initial, final = 17.0116 1.77988e-07 Final line search alpha, max atom move = 1 1.77988e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 70.93 Neigh | 0.27158 | 0.27158 | 0.27158 | 0.0 | 16.05 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 3.68 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.1569 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 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 : 1284257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284257 -3564.9746 -3564.9746 4410.234 -2213.7878 3138.4432 12306.047 -3564.9746 0 1284300 -3565.0058 -3565.0058 125.9934 -385.16593 265.45698 497.68915 -3565.0058 0 1284400 -3565.0076 -3565.0076 -54.93526 -119.73134 22.970834 -68.045279 -3565.0076 0 1284500 -3565.0076 -3565.0076 -1.9613403 14.775583 -12.824843 -7.8347613 -3565.0076 0 1284600 -3565.0076 -3565.0076 29.371164 14.588956 22.374779 51.149757 -3565.0076 0 1284700 -3565.0076 -3565.0076 0.73706388 0.52710163 0.97001864 0.71407136 -3565.0076 0 1284800 -3565.0076 -3565.0076 -0.05714159 0.51014669 -0.21697526 -0.46459619 -3565.0076 0 1284900 -3565.0076 -3565.0076 -0.5231751 -1.3926535 -0.047336417 -0.12953539 -3565.0076 0 1284939 -3565.0076 -3565.0076 0.04257873 0.33435225 -0.2158545 0.0092384389 -3565.0076 0 Loop time of 1.75386 on 1 procs for 682 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 = -3564.97459204 -3565.00763717 -3565.00763717 Force two-norm initial, final = 14.1737 0.000452491 Force max component initial, final = 13.018 0.000353775 Final line search alpha, max atom move = 1 0.000353775 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 67.56 Neigh | 0.32732 | 0.32732 | 0.32732 | 0.0 | 18.66 Comm | 0.095541 | 0.095541 | 0.095541 | 0.0 | 5.45 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.1452 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 256 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 : 1284939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284939 -3564.4345 -3564.4345 2725.2536 -1695.8375 1913.5673 7958.0311 -3564.4345 0 1285000 -3564.4481 -3564.4481 -25.220649 -85.084759 113.36277 -103.93996 -3564.4481 0 1285100 -3564.4486 -3564.4486 -199.2751 -70.141244 -115.95774 -411.72632 -3564.4486 0 1285200 -3564.4487 -3564.4487 -0.72433575 -2.4948165 9.8484505 -9.5266412 -3564.4487 0 1285300 -3564.4487 -3564.4487 0.075211716 -3.1336597 3.7074604 -0.34816549 -3564.4487 0 1285400 -3564.4487 -3564.4487 0.043308879 -0.017945404 -0.19584743 0.34371947 -3564.4487 0 1285500 -3564.4487 -3564.4487 0.27246765 0.11744037 0.39707785 0.30288474 -3564.4487 0 1285600 -3564.4487 -3564.4487 0.02587902 0.2330312 -0.093617339 -0.061776796 -3564.4487 0 1285700 -3564.4487 -3564.4487 0.0056785887 -0.22269641 -0.073722096 0.31345427 -3564.4487 0 1285800 -3564.4487 -3564.4487 0.0042235647 0.01387307 0.0037288331 -0.0049312086 -3564.4487 0 1285858 -3564.4487 -3564.4487 0.0041239109 0.003290134 0.0031750942 0.0059065044 -3564.4487 0 Loop time of 1.63752 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.43454718 -3564.4486578 -3564.4486578 Force two-norm initial, final = 9.19209 9.0654e-06 Force max component initial, final = 8.41999 6.24928e-06 Final line search alpha, max atom move = 1 6.24928e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 75.19 Neigh | 0.18789 | 0.18789 | 0.18789 | 0.0 | 11.47 Comm | 0.062598 | 0.062598 | 0.062598 | 0.0 | 3.82 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.06 Other | | 0.1545 | | | 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: 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 = 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 : 1285858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285858 -3564.1932 -3564.1932 1295.3704 -635.98294 872.30288 3649.7913 -3564.1932 0 1285900 -3564.196 -3564.196 -4.0310116 -77.183715 10.821495 54.269185 -3564.196 0 1286000 -3564.1962 -3564.1962 -5.6720045 -13.536325 -11.587869 8.1081801 -3564.1962 0 1286100 -3564.1962 -3564.1962 -3.9597508 -11.774713 -8.0361803 7.9316407 -3564.1962 0 1286200 -3564.1962 -3564.1962 2.5642022 1.6711629 1.2601734 4.7612702 -3564.1962 0 1286300 -3564.1962 -3564.1962 -0.039044701 0.010816633 -0.10064728 -0.02730346 -3564.1962 0 1286400 -3564.1962 -3564.1962 -0.0063491806 -0.00054375967 -0.011256658 -0.0072471239 -3564.1962 0 1286500 -3564.1962 -3564.1962 -0.00024098235 -0.00010046087 -0.00046145208 -0.00016103409 -3564.1962 0 1286600 -3564.1962 -3564.1962 -1.3842202e-06 -0.00011214405 0.00011270677 -4.7153809e-06 -3564.1962 0 1286612 -3564.1962 -3564.1962 6.5342843e-08 -2.4369164e-06 3.5720713e-06 -9.3912636e-07 -3564.1962 0 Loop time of 1.48897 on 1 procs for 754 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 = -3564.19320475 -3564.19618201 -3564.19618201 Force two-norm initial, final = 4.18497 6.82177e-09 Force max component initial, final = 3.86211 3.78006e-09 Final line search alpha, max atom move = 1 3.78006e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 75.39 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 11.42 Comm | 0.05556 | 0.05556 | 0.05556 | 0.0 | 3.73 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1398 | | | 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: 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 = 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 : 1286612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286612 -3564.251 -3564.251 -257.31342 136.90353 -169.41366 -739.43011 -3564.251 0 1286700 -3564.2511 -3564.2511 -11.082315 -14.36802 10.957751 -29.836677 -3564.2511 0 1286800 -3564.2511 -3564.2511 1.5628936 2.7351591 1.219915 0.73360667 -3564.2511 0 1286900 -3564.2511 -3564.2511 -0.13789639 -0.1351092 -0.10542351 -0.17315645 -3564.2511 0 1287000 -3564.2511 -3564.2511 -0.014069743 -0.020824986 -0.023411061 0.0020268189 -3564.2511 0 1287100 -3564.2511 -3564.2511 -0.00014597222 3.9993081e-06 -9.1283011e-05 -0.00035063295 -3564.2511 0 1287164 -3564.2511 -3564.2511 -0.00029187518 -0.00012692378 -0.00035912983 -0.00038957192 -3564.2511 0 Loop time of 1.01381 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.25099675 -3564.25111746 -3564.25111746 Force two-norm initial, final = 0.846227 5.78787e-07 Force max component initial, final = 0.782489 4.12258e-07 Final line search alpha, max atom move = 1 4.12258e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76951 | 0.76951 | 0.76951 | 0.0 | 75.90 Neigh | 0.10292 | 0.10292 | 0.10292 | 0.0 | 10.15 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 3.85 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.06 Other | | 0.1016 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1287164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287164 -3564.6096 -3564.6096 -1744.6513 956.98656 -1132.8219 -5058.1187 -3564.6096 0 1287200 -3564.6149 -3564.6149 2.3958673 231.70633 -145.90806 -78.610674 -3564.6149 0 1287300 -3564.6154 -3564.6154 3.2300641 -21.114209 -7.0582297 37.862631 -3564.6154 0 1287400 -3564.6154 -3564.6154 -3.7950866 -8.1256146 3.4328939 -6.6925391 -3564.6154 0 1287500 -3564.6154 -3564.6154 -0.058542011 -0.01245711 1.4930869 -1.6562558 -3564.6154 0 1287600 -3564.6154 -3564.6154 -0.24738224 -0.69524434 0.41670914 -0.46361152 -3564.6154 0 1287700 -3564.6154 -3564.6154 -0.29327664 -0.24935234 -0.15009522 -0.48038236 -3564.6154 0 1287800 -3564.6154 -3564.6154 -0.051662083 -0.14303911 0.072779161 -0.0847263 -3564.6154 0 1287900 -3564.6154 -3564.6154 -0.0034454718 -0.020066509 0.022789462 -0.013059369 -3564.6154 0 1288000 -3564.6154 -3564.6154 -0.030039784 -0.087649628 0.039085981 -0.041555705 -3564.6154 0 1288100 -3564.6154 -3564.6154 -0.0076300907 -0.010241106 -0.0072365631 -0.005412603 -3564.6154 0 1288200 -3564.6154 -3564.6154 -4.625097e-05 -0.00044642552 0.00040168248 -9.4009869e-05 -3564.6154 0 1288210 -3564.6154 -3564.6154 -0.00042531292 -0.00044578301 -0.00025728783 -0.00057286792 -3564.6154 0 Loop time of 2.71008 on 1 procs for 1046 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 = -3564.60963528 -3564.61539272 -3564.61539272 Force two-norm initial, final = 5.78834 1.13604e-06 Force max component initial, final = 5.3526 6.06226e-07 Final line search alpha, max atom move = 1 6.06226e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1227 | 2.1227 | 2.1227 | 0.0 | 78.32 Neigh | 0.20491 | 0.20491 | 0.20491 | 0.0 | 7.56 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 3.96 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.04 Other | | 0.2738 | | | 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: 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 = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288210 -3565.265 -3565.265 -3130.8245 1806.6902 -2206.2612 -8992.9027 -3565.265 0 1288300 -3565.2838 -3565.2838 162.56027 84.589683 -379.37953 782.47066 -3565.2838 0 1288400 -3565.2841 -3565.2841 -0.54574776 3.9356464 -14.184566 8.6116759 -3565.2841 0 1288500 -3565.2841 -3565.2841 5.6335777 16.779697 -5.1941592 5.3151951 -3565.2841 0 1288600 -3565.2841 -3565.2841 0.50497251 0.70477254 0.23416097 0.57598404 -3565.2841 0 1288700 -3565.2841 -3565.2841 0.0021594091 -0.0089360776 0.013304002 0.0021103033 -3565.2841 0 1288727 -3565.2841 -3565.2841 0.0011905644 -0.00074949449 0.0028080759 0.0015131119 -3565.2841 0 Loop time of 1.52791 on 1 procs for 517 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 = -3565.26504384 -3565.28406886 -3565.28406886 Force two-norm initial, final = 10.3686 3.47478e-06 Force max component initial, final = 9.51573 2.97097e-06 Final line search alpha, max atom move = 1 2.97097e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9853 | 0.9853 | 0.9853 | 0.0 | 64.49 Neigh | 0.37857 | 0.37857 | 0.37857 | 0.0 | 24.78 Comm | 0.069178 | 0.069178 | 0.069178 | 0.0 | 4.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.04 Other | | 0.09418 | | | 6.16 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: 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 : 1288727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288727 -3566.2005 -3566.2005 -4442.6959 2465.0367 -3152.319 -12640.805 -3566.2005 0 1288800 -3566.2375 -3566.2375 -153.87441 -296.39311 490.41269 -655.6428 -3566.2375 0 1288900 -3566.2389 -3566.2389 -16.613785 -13.811549 -27.419139 -8.6106667 -3566.2389 0 1289000 -3566.2389 -3566.2389 -0.64584566 -5.6414477 7.1232767 -3.419366 -3566.2389 0 1289100 -3566.2389 -3566.2389 -0.7484906 -0.85198611 -0.67636542 -0.71712027 -3566.2389 0 1289200 -3566.2389 -3566.2389 -2.2958641 -2.555507 -1.42975 -2.9023354 -3566.2389 0 1289300 -3566.2389 -3566.2389 -0.040255842 -0.02682041 -0.094534194 0.00058707991 -3566.2389 0 1289339 -3566.2389 -3566.2389 0.19321117 0.40069872 0.17403691 0.0048978814 -3566.2389 0 Loop time of 1.19325 on 1 procs for 612 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 = -3566.20050527 -3566.23891074 -3566.23891074 Force two-norm initial, final = 14.5757 0.000464183 Force max component initial, final = 13.3738 0.00042383 Final line search alpha, max atom move = 1 0.00042383 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81217 | 0.81217 | 0.81217 | 0.0 | 68.06 Neigh | 0.22873 | 0.22873 | 0.22873 | 0.0 | 19.17 Comm | 0.047886 | 0.047886 | 0.047886 | 0.0 | 4.01 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.1037 | | | 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: 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 = 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 : 1289339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289339 -3567.3845 -3567.3845 -5523.0568 3238.3512 -4112.1482 -15695.373 -3567.3845 0 1289400 -3567.4431 -3567.4431 -105.09166 -686.40995 -200.03278 571.16774 -3567.4431 0 1289500 -3567.4451 -3567.4451 -27.09713 14.661194 -259.18405 163.23147 -3567.4451 0 1289600 -3567.4452 -3567.4452 -13.261819 -2.7039694 -59.908777 22.827291 -3567.4452 0 1289700 -3567.4452 -3567.4452 -5.9888298 3.158389 -13.797172 -7.3277068 -3567.4452 0 1289800 -3567.4452 -3567.4452 -1.0831794 -0.92660911 -0.59339144 -1.7295377 -3567.4452 0 1289900 -3567.4452 -3567.4452 -0.88071254 -1.2019801 0.11896685 -1.5591243 -3567.4452 0 1290000 -3567.4452 -3567.4452 -0.21377666 -0.50967505 -0.16884085 0.037185906 -3567.4452 0 1290100 -3567.4452 -3567.4452 0.2992241 0.55669102 0.098006988 0.2429743 -3567.4452 0 1290200 -3567.4452 -3567.4452 -0.033697856 -0.13557418 -0.14402943 0.17851004 -3567.4452 0 1290300 -3567.4452 -3567.4452 -0.0045647679 -0.029956518 0.041064894 -0.024802679 -3567.4452 0 1290327 -3567.4452 -3567.4452 -0.036511177 -0.056908267 0.094384856 -0.14701012 -3567.4452 0 Loop time of 1.90633 on 1 procs for 988 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 = -3567.38449636 -3567.44517727 -3567.44517727 Force two-norm initial, final = 18.1861 0.000203043 Force max component initial, final = 16.6022 0.000155509 Final line search alpha, max atom move = 1 0.000155509 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 70.76 Neigh | 0.31528 | 0.31528 | 0.31528 | 0.0 | 16.54 Comm | 0.073968 | 0.073968 | 0.073968 | 0.0 | 3.88 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.06 Other | | 0.1668 | | | 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: 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 = 245 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 : 1290327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290327 -3568.7587 -3568.7587 -6303.441 3951.8817 -5047.5623 -17814.642 -3568.7587 0 1290400 -3568.836 -3568.836 118.38278 -86.993902 381.41789 60.724354 -3568.836 0 1290500 -3568.8386 -3568.8386 21.133822 -27.653137 44.650544 46.404057 -3568.8386 0 1290600 -3568.8386 -3568.8386 32.711163 -67.980103 50.616498 115.49709 -3568.8386 0 1290700 -3568.8386 -3568.8386 0.42173281 -0.69901022 2.850207 -0.88599836 -3568.8386 0 1290800 -3568.8386 -3568.8386 -10.424993 -7.5976494 -17.990747 -5.6865836 -3568.8386 0 1290856 -3568.8386 -3568.8386 -1.2788308 -1.3711289 -1.82334 -0.64202358 -3568.8386 0 Loop time of 1.10955 on 1 procs for 529 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 = -3568.7586794 -3568.83860186 -3568.83860186 Force two-norm initial, final = 20.8044 0.0025975 Force max component initial, final = 18.8393 0.00192779 Final line search alpha, max atom move = 1 0.00192779 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.681 | 0.681 | 0.681 | 0.0 | 61.38 Neigh | 0.29437 | 0.29437 | 0.29437 | 0.0 | 26.53 Comm | 0.047019 | 0.047019 | 0.047019 | 0.0 | 4.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.08647 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 270 Dangerous builds = 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 : 1290856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290856 -3570.2112 -3570.2112 -6488.9 4808.3456 -5863.4951 -18411.55 -3570.2112 0 1290900 -3570.2933 -3570.2933 884.86989 -2314.7816 1039.7386 3929.6527 -3570.2933 0 1291000 -3570.2977 -3570.2977 -75.200753 -54.533717 -97.1725 -73.896041 -3570.2977 0 1291100 -3570.2979 -3570.2979 -0.48827837 -9.2873016 9.5885335 -1.7660671 -3570.2979 0 1291200 -3570.2979 -3570.2979 -1.3364073 -3.0594197 -2.3991974 1.4493954 -3570.2979 0 1291300 -3570.2979 -3570.2979 1.0867215 1.7016405 1.7630276 -0.20450362 -3570.2979 0 1291400 -3570.2979 -3570.2979 0.63222116 -2.3304085 2.0223987 2.2046733 -3570.2979 0 1291500 -3570.2979 -3570.2979 -0.22165672 -1.7241676 1.6911226 -0.63192521 -3570.2979 0 1291600 -3570.2979 -3570.2979 -0.12737128 1.1194689 -0.58179036 -0.91979238 -3570.2979 0 1291700 -3570.2979 -3570.2979 0.12158916 0.38450917 -0.3142567 0.29451502 -3570.2979 0 1291800 -3570.2979 -3570.2979 -0.00064415549 0.0012258711 -0.0062117702 0.0030534326 -3570.2979 0 1291900 -3570.2979 -3570.2979 -0.0007676493 -0.00083967857 -0.0011865345 -0.0002767348 -3570.2979 0 1292000 -3570.2979 -3570.2979 -4.3151816e-07 2.1685725e-06 8.1508541e-08 -3.5446355e-06 -3570.2979 0 1292070 -3570.2979 -3570.2979 8.1467128e-07 -1.9929066e-07 1.16707e-06 1.4762345e-06 -3570.2979 0 Loop time of 2.54031 on 1 procs for 1214 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 = -3570.21122416 -3570.29786611 -3570.29786611 Force two-norm initial, final = 21.8592 2.00758e-09 Force max component initial, final = 19.465 1.5608e-09 Final line search alpha, max atom move = 1 1.5608e-09 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9688 | 1.9688 | 1.9688 | 0.0 | 77.50 Neigh | 0.25518 | 0.25518 | 0.25518 | 0.0 | 10.05 Comm | 0.079884 | 0.079884 | 0.079884 | 0.0 | 3.14 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.05 Other | | 0.2349 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1292070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292070 -3571.5505 -3571.5505 -5957.5796 5535.0437 -6488.266 -16919.516 -3571.5505 0 1292100 -3571.6139 -3571.6139 621.16803 -149.56505 615.8767 1397.1924 -3571.6139 0 1292200 -3571.6225 -3571.6225 -132.53433 -466.75427 233.91441 -164.76314 -3571.6225 0 1292300 -3571.6231 -3571.6231 -7.5911735 14.553489 13.406753 -50.733762 -3571.6231 0 1292400 -3571.6231 -3571.6231 -1.2846348 -1.1819556 -1.6082119 -1.0637369 -3571.6231 0 1292438 -3571.6231 -3571.6231 -0.039888912 -0.061111543 0.049226996 -0.10778219 -3571.6231 0 Loop time of 1.03356 on 1 procs for 368 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 = -3571.55050481 -3571.62313788 -3571.62313788 Force two-norm initial, final = 20.7353 0.00063187 Force max component initial, final = 17.8826 0.000119934 Final line search alpha, max atom move = 1 0.000119934 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55905 | 0.55905 | 0.55905 | 0.0 | 54.09 Neigh | 0.36142 | 0.36142 | 0.36142 | 0.0 | 34.97 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 3.58 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.04 Other | | 0.0756 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292438 -3572.4965 -3572.4965 -4008.9944 6270.7573 -6718.2143 -11579.526 -3572.4965 0 1292500 -3572.5312 -3572.5312 536.36259 747.52414 766.57833 94.985295 -3572.5312 0 1292600 -3572.532 -3572.532 -58.371642 -178.5325 41.122874 -37.705302 -3572.532 0 1292700 -3572.5321 -3572.5321 14.497759 100.32635 14.526373 -71.359451 -3572.5321 0 1292800 -3572.5321 -3572.5321 11.477878 16.897599 18.352167 -0.81613117 -3572.5321 0 1292900 -3572.5321 -3572.5321 0.15282812 -1.8477054 -1.0830859 3.3892756 -3572.5321 0 1293000 -3572.5321 -3572.5321 -0.56466022 -1.2450217 -0.39989889 -0.049060102 -3572.5321 0 1293100 -3572.5321 -3572.5321 -0.091963426 -0.1874988 0.10164202 -0.1900335 -3572.5321 0 1293200 -3572.5321 -3572.5321 -0.010240311 -0.052280886 -0.047428937 0.06898889 -3572.5321 0 1293250 -3572.5321 -3572.5321 0.0033845048 0.0033946741 0.0032748615 0.0034839788 -3572.5321 0 Loop time of 1.74762 on 1 procs for 812 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 = -3572.49652928 -3572.53209984 -3572.53209984 Force two-norm initial, final = 16.0681 8.25423e-06 Force max component initial, final = 12.2356 3.68158e-06 Final line search alpha, max atom move = 1 3.68158e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 64.50 Neigh | 0.39137 | 0.39137 | 0.39137 | 0.0 | 22.39 Comm | 0.075453 | 0.075453 | 0.075453 | 0.0 | 4.32 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.1526 | | | 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: 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 = 292 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 : 1293250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293250 -3572.7086 -3572.7086 -628.08691 6759.5842 -6387.1906 -2256.6544 -3572.7086 0 1293300 -3572.7115 -3572.7115 -48.995404 -86.757234 -42.9262 -17.302778 -3572.7115 0 1293400 -3572.7115 -3572.7115 -17.95363 -30.455716 -4.7490296 -18.656146 -3572.7115 0 1293500 -3572.7115 -3572.7115 0.53803673 0.24956143 0.73659238 0.62795638 -3572.7115 0 1293600 -3572.7115 -3572.7115 -0.77415914 -0.79851414 -0.82852998 -0.69543329 -3572.7115 0 1293700 -3572.7115 -3572.7115 -0.0030285747 -0.013477159 0.0068010666 -0.0024096315 -3572.7115 0 1293800 -3572.7115 -3572.7115 -0.00078845167 -0.0012569669 -0.00057554173 -0.00053284641 -3572.7115 0 1293900 -3572.7115 -3572.7115 -1.6062679e-05 -7.4714161e-05 1.8292564e-05 8.233561e-06 -3572.7115 0 1293950 -3572.7115 -3572.7115 -2.3174751e-06 -1.5374487e-07 -4.3213761e-06 -2.4773044e-06 -3572.7115 0 Loop time of 2.14851 on 1 procs for 700 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.7086446 -3572.71151977 -3572.71151977 Force two-norm initial, final = 10.1435 7.9518e-09 Force max component initial, final = 7.14142 4.5662e-09 Final line search alpha, max atom move = 1 4.5662e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 73.37 Neigh | 0.31994 | 0.31994 | 0.31994 | 0.0 | 14.89 Comm | 0.057543 | 0.057543 | 0.057543 | 0.0 | 2.68 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.03 Other | | 0.1938 | | | 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: 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 = 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 : 1293950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293950 -3571.9278 -3571.9278 3704.8993 6652.542 -5462.9243 9925.0803 -3571.9278 0 1294000 -3571.9508 -3571.9508 92.741386 103.8077 125.80881 48.60765 -3571.9508 0 1294100 -3571.9519 -3571.9519 -35.541409 41.968643 -45.556029 -103.03684 -3571.9519 0 1294200 -3571.9519 -3571.9519 6.6036451 12.697754 7.3355909 -0.2224091 -3571.9519 0 1294300 -3571.9519 -3571.9519 -3.1000298 -7.6184956 -0.93105019 -0.75054362 -3571.9519 0 1294400 -3571.9519 -3571.9519 0.12278363 1.2932285 -0.37065862 -0.55421899 -3571.9519 0 1294500 -3571.9519 -3571.9519 0.13368809 0.39856786 0.11368494 -0.11118853 -3571.9519 0 1294600 -3571.9519 -3571.9519 -0.0049548844 0.25186176 0.12396817 -0.39069458 -3571.9519 0 1294679 -3571.9519 -3571.9519 0.042015691 0.018387858 0.066889775 0.040769439 -3571.9519 0 Loop time of 2.31186 on 1 procs for 729 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 = -3571.92784869 -3571.95193371 -3571.95193371 Force two-norm initial, final = 14.2542 0.000124077 Force max component initial, final = 10.4855 7.06876e-05 Final line search alpha, max atom move = 1 7.06876e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7047 | 1.7047 | 1.7047 | 0.0 | 73.74 Neigh | 0.29999 | 0.29999 | 0.29999 | 0.0 | 12.98 Comm | 0.087513 | 0.087513 | 0.087513 | 0.0 | 3.79 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.03 Other | | 0.2186 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1294679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294679 -3570.1576 -3570.1576 8370.43 5851.4993 -4045.7897 23305.58 -3570.1576 0 1294700 -3570.2655 -3570.2655 145.85263 -1002.5545 1102.0731 338.03929 -3570.2655 0 1294800 -3570.2779 -3570.2779 -520.83163 -657.78679 -461.561 -443.14711 -3570.2779 0 1294900 -3570.2788 -3570.2788 -64.90329 -12.630093 -202.12465 20.04487 -3570.2788 0 1295000 -3570.2788 -3570.2788 4.4961555 16.134402 -0.79695859 -1.8489766 -3570.2788 0 1295100 -3570.2788 -3570.2788 0.19183009 -2.5165237 7.8570353 -4.7650214 -3570.2788 0 1295200 -3570.2788 -3570.2788 0.013048759 0.10236341 -0.0021681859 -0.061048943 -3570.2788 0 1295300 -3570.2788 -3570.2788 0.030033055 -0.0013219488 0.053493826 0.037927287 -3570.2788 0 1295400 -3570.2788 -3570.2788 -0.00038190073 -0.001559098 -7.7567425e-05 0.0004909632 -3570.2788 0 1295500 -3570.2788 -3570.2788 -4.0150789e-07 -2.3771511e-06 -2.756377e-07 1.4482652e-06 -3570.2788 0 1295600 -3570.2788 -3570.2788 -1.583711e-07 -2.6671255e-07 2.1242203e-07 -4.2082277e-07 -3570.2788 0 1295606 -3570.2788 -3570.2788 7.6932919e-08 1.6111541e-08 -1.0430864e-08 2.2511808e-07 -3570.2788 0 Loop time of 2.44245 on 1 procs for 927 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 = -3570.15755577 -3570.27880316 -3570.27880316 Force two-norm initial, final = 26.842 3.20141e-10 Force max component initial, final = 24.6249 2.37843e-10 Final line search alpha, max atom move = 1 2.37843e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7148 | 1.7148 | 1.7148 | 0.0 | 70.21 Neigh | 0.37994 | 0.37994 | 0.37994 | 0.0 | 15.56 Comm | 0.084059 | 0.084059 | 0.084059 | 0.0 | 3.44 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.04 Other | | 0.2623 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 258 Dangerous builds = 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 : 1295606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295606 -3567.6977 -3567.6977 12160.361 4550.2556 -2506.9591 34437.788 -3567.6977 0 1295700 -3567.9442 -3567.9442 -725.21907 -1175.9125 152.34252 -1152.0873 -3567.9442 0 1295800 -3567.9462 -3567.9462 0.086206832 -24.952606 -25.105831 50.317058 -3567.9462 0 1295900 -3567.9462 -3567.9462 5.2485448 25.017024 9.2375458 -18.508936 -3567.9462 0 1296000 -3567.9462 -3567.9462 3.8098511 15.143612 -8.771378 5.0573192 -3567.9462 0 1296100 -3567.9462 -3567.9462 -0.9622332 -2.6709772 0.69266589 -0.90838828 -3567.9462 0 1296200 -3567.9462 -3567.9462 -0.06034135 -0.78088484 0.7027004 -0.10283961 -3567.9462 0 1296300 -3567.9462 -3567.9462 -0.0011604076 -0.024126644 0.0054063585 0.015239062 -3567.9462 0 1296400 -3567.9462 -3567.9462 -0.00020410243 -0.00041048918 -0.00037655654 0.00017473842 -3567.9462 0 1296450 -3567.9462 -3567.9462 1.4440551e-05 1.1880205e-05 1.8920686e-05 1.2520764e-05 -3567.9462 0 Loop time of 1.91467 on 1 procs for 844 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 = -3567.69773679 -3567.94621126 -3567.94621126 Force two-norm initial, final = 38.4406 2.78922e-08 Force max component initial, final = 36.3985 2.00078e-08 Final line search alpha, max atom move = 1 2.00078e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 74.21 Neigh | 0.27506 | 0.27506 | 0.27506 | 0.0 | 14.37 Comm | 0.064094 | 0.064094 | 0.064094 | 0.0 | 3.35 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.1534 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 1296450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296450 -3564.9548 -3564.9548 14064.755 2621.7034 -1317.7726 40890.334 -3564.9548 0 1296500 -3565.2748 -3565.2748 -576.92589 -518.44631 -662.88177 -549.44959 -3565.2748 0 1296600 -3565.2898 -3565.2898 -598.9422 -4.6902719 -1182.6156 -609.52073 -3565.2898 0 1296700 -3565.2902 -3565.2902 -25.32391 -3.3088016 -57.636017 -15.026912 -3565.2902 0 1296800 -3565.2903 -3565.2903 31.317701 47.89565 9.412179 36.645273 -3565.2903 0 1296900 -3565.2903 -3565.2903 -0.44221724 -0.60823485 -0.44174292 -0.27667395 -3565.2903 0 1296983 -3565.2903 -3565.2903 0.12444186 0.13168598 0.16010577 0.081533827 -3565.2903 0 Loop time of 1.58448 on 1 procs for 533 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 = -3564.95482148 -3565.29027945 -3565.29027945 Force two-norm initial, final = 45.2608 0.000298495 Force max component initial, final = 43.2382 0.000169387 Final line search alpha, max atom move = 1 0.000169387 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98824 | 0.98824 | 0.98824 | 0.0 | 62.37 Neigh | 0.42086 | 0.42086 | 0.42086 | 0.0 | 26.56 Comm | 0.05617 | 0.05617 | 0.05617 | 0.0 | 3.54 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.04 Other | | 0.1185 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 262 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 : 1296983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296983 -3562.2331 -3562.2331 14495.153 909.96887 -473.96409 43049.455 -3562.2331 0 1297000 -3562.5436 -3562.5436 4391.9066 5911.3431 5652.3449 1612.0319 -3562.5436 0 1297100 -3562.5931 -3562.5931 44.900383 499.05039 -356.73779 -7.611452 -3562.5931 0 1297200 -3562.5934 -3562.5934 -40.884796 -46.80146 -10.803013 -65.049915 -3562.5934 0 1297300 -3562.5934 -3562.5934 2.5768725 4.7665192 2.2171152 0.74698314 -3562.5934 0 1297400 -3562.5934 -3562.5934 -0.22768899 -0.67143445 0.12800241 -0.13963493 -3562.5934 0 1297500 -3562.5934 -3562.5934 -1.792843 2.4937404 -5.9271826 -1.9450869 -3562.5934 0 1297600 -3562.5934 -3562.5934 -0.78987629 -0.77404057 -1.3959814 -0.1996069 -3562.5934 0 1297700 -3562.5934 -3562.5934 -0.23679903 -0.70533201 -0.035741467 0.030676392 -3562.5934 0 1297782 -3562.5934 -3562.5934 -0.0093667907 -0.0097095512 -0.020916517 0.0025256959 -3562.5934 0 Loop time of 1.90209 on 1 procs for 799 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 = -3562.23312537 -3562.59339618 -3562.59339618 Force two-norm initial, final = 47.5145 2.63018e-05 Force max component initial, final = 45.5458 2.21411e-05 Final line search alpha, max atom move = 1 2.21411e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 68.26 Neigh | 0.34724 | 0.34724 | 0.34724 | 0.0 | 18.26 Comm | 0.09482 | 0.09482 | 0.09482 | 0.0 | 4.99 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.1605 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1297782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297782 -3559.7091 -3559.7091 13794.681 -351.05554 -118.00708 41853.106 -3559.7091 0 1297800 -3559.9986 -3559.9986 2089.0747 -1188.7548 5567.5117 1888.4673 -3559.9986 0 1297900 -3560.0437 -3560.0437 105.48946 61.259035 102.17535 153.03401 -3560.0437 0 1298000 -3560.0442 -3560.0442 -10.162728 42.940011 -0.71561509 -72.712579 -3560.0442 0 1298100 -3560.0443 -3560.0443 -11.333712 -20.01702 -19.757619 5.7735023 -3560.0443 0 1298200 -3560.0443 -3560.0443 -0.45307454 -0.27838338 -0.33843186 -0.74240837 -3560.0443 0 1298300 -3560.0443 -3560.0443 0.27301241 0.55098103 0.12520915 0.14284704 -3560.0443 0 1298400 -3560.0443 -3560.0443 -0.29901851 0.10147504 -0.64421861 -0.35431196 -3560.0443 0 1298500 -3560.0443 -3560.0443 -0.14217362 -0.22071363 -0.067440319 -0.1383669 -3560.0443 0 1298600 -3560.0443 -3560.0443 0.0057988746 0.0076057093 -0.0010312141 0.010822129 -3560.0443 0 1298700 -3560.0443 -3560.0443 2.1490753e-05 8.4218788e-05 0.0001051754 -0.00012492193 -3560.0443 0 1298800 -3560.0443 -3560.0443 -8.8942273e-06 -1.0413299e-05 -1.7089774e-06 -1.4560406e-05 -3560.0443 0 1298900 -3560.0443 -3560.0443 4.6925284e-07 -1.1308789e-07 1.117812e-06 4.0303437e-07 -3560.0443 0 1298974 -3560.0443 -3560.0443 -2.8076672e-08 -2.9808301e-09 -6.1711619e-08 -1.9537566e-08 -3560.0443 0 Loop time of 2.80536 on 1 procs for 1192 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 = -3559.70908975 -3560.04427788 -3560.04427788 Force two-norm initial, final = 46.1529 7.44765e-11 Force max component initial, final = 44.3056 6.53617e-11 Final line search alpha, max atom move = 1 6.53617e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1022 | 2.1022 | 2.1022 | 0.0 | 74.94 Neigh | 0.23894 | 0.23894 | 0.23894 | 0.0 | 8.52 Comm | 0.099443 | 0.099443 | 0.099443 | 0.0 | 3.54 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.05 Other | | 0.3631 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 197 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298974 -3557.4578 -3557.4578 12605.367 -1144.8319 298.10405 38662.83 -3557.4578 0 1299000 -3557.714 -3557.714 -344.55883 108.94228 -441.7988 -700.81996 -3557.714 0 1299100 -3557.7413 -3557.7413 -58.101217 -60.721191 -43.966199 -69.616261 -3557.7413 0 1299200 -3557.7416 -3557.7416 7.2332002 -33.126317 32.581476 22.244442 -3557.7416 0 1299300 -3557.7416 -3557.7416 -6.2184869 -2.1061323 -3.6971628 -12.852166 -3557.7416 0 1299400 -3557.7416 -3557.7416 -2.7980012 -1.962352 -1.7259633 -4.7056883 -3557.7416 0 1299500 -3557.7416 -3557.7416 -0.095415455 0.034042363 0.63410842 -0.95439714 -3557.7416 0 1299600 -3557.7416 -3557.7416 0.060035174 0.18175655 0.17506528 -0.17671631 -3557.7416 0 1299700 -3557.7416 -3557.7416 -0.0089253433 -0.010414225 -0.004764603 -0.011597202 -3557.7416 0 1299800 -3557.7416 -3557.7416 -5.4781346e-05 -0.00012287579 0.00027145324 -0.00031292149 -3557.7416 0 1299900 -3557.7416 -3557.7416 8.0172465e-10 -8.3208406e-08 3.0541134e-08 5.5072447e-08 -3557.7416 0 1299938 -3557.7416 -3557.7416 8.9787031e-08 1.2283452e-07 3.8005305e-08 1.0852127e-07 -3557.7416 0 Loop time of 2.58426 on 1 procs for 964 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 = -3557.45778985 -3557.74159418 -3557.74159418 Force two-norm initial, final = 42.6226 2.36708e-10 Force max component initial, final = 40.952 1.3019e-10 Final line search alpha, max atom move = 1 1.3019e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8733 | 1.8733 | 1.8733 | 0.0 | 72.49 Neigh | 0.33897 | 0.33897 | 0.33897 | 0.0 | 13.12 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 4.20 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.04 Other | | 0.262 | | | 10.14 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: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 257 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 : 1299938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299938 -3558.2688 -3558.2688 -2616.2832 -599.60212 844.86197 -8094.1093 -3558.2688 0 1300000 -3558.2829 -3558.2829 153.7312 -412.21333 642.73851 230.6684 -3558.2829 0 1300100 -3558.2834 -3558.2834 -122.65415 -283.21754 -166.28094 81.536029 -3558.2834 0 1300200 -3558.2835 -3558.2835 7.3416612 9.3325379 3.6223237 9.0701221 -3558.2835 0 1300300 -3558.2835 -3558.2835 -4.9039589 -15.879382 -4.2315805 5.3990858 -3558.2835 0 1300400 -3558.2835 -3558.2835 0.93439566 0.3933922 2.0794554 0.33033939 -3558.2835 0 1300500 -3558.2835 -3558.2835 -0.22100812 1.119151 -1.9231144 0.140939 -3558.2835 0 1300600 -3558.2835 -3558.2835 0.039016911 0.038305425 0.029525434 0.049219875 -3558.2835 0 1300694 -3558.2835 -3558.2835 -0.0028379259 -0.0040357821 -0.0066122998 0.0021343041 -3558.2835 0 Loop time of 1.85935 on 1 procs for 756 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 = -3558.26875923 -3558.2834765 -3558.2834765 Force two-norm initial, final = 8.98273 9.21611e-06 Force max component initial, final = 8.57804 7.00662e-06 Final line search alpha, max atom move = 1 7.00662e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 64.53 Neigh | 0.41572 | 0.41572 | 0.41572 | 0.0 | 22.36 Comm | 0.057081 | 0.057081 | 0.057081 | 0.0 | 3.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.04 Other | | 0.1857 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 258 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 : 1300694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300694 -3556.0509 -3556.0509 11150.392 -1462.7046 560.83928 34353.043 -3556.0509 0 1300700 -3556.198 -3556.198 -1209.6208 -768.20948 695.5737 -3556.2266 -3556.198 0 1300800 -3556.2729 -3556.2729 -96.045608 -43.455296 -91.58712 -153.09441 -3556.2729 0 1300900 -3556.2738 -3556.2738 28.856169 -31.388802 87.188939 30.768368 -3556.2738 0 1301000 -3556.2738 -3556.2738 0.2789821 -34.963435 -8.0418557 43.842237 -3556.2738 0 1301100 -3556.2738 -3556.2738 0.0065405963 0.033167881 0.18028615 -0.19383224 -3556.2738 0 1301141 -3556.2738 -3556.2738 -0.38597445 -0.42970931 0.09873428 -0.82694831 -3556.2738 0 Loop time of 1.26559 on 1 procs for 447 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 = -3556.05094259 -3556.27383286 -3556.27383286 Force two-norm initial, final = 37.8562 0.00100004 Force max component initial, final = 36.4021 0.000876262 Final line search alpha, max atom move = 1 0.000876262 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69835 | 0.69835 | 0.69835 | 0.0 | 55.18 Neigh | 0.42933 | 0.42933 | 0.42933 | 0.0 | 33.92 Comm | 0.052814 | 0.052814 | 0.052814 | 0.0 | 4.17 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.04 Other | | 0.08448 | | | 6.68 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: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 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 : 1301141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301141 -3554.3958 -3554.3958 9337.5046 -1958.0645 625.63679 29344.942 -3554.3958 0 1301200 -3554.5568 -3554.5568 -1693.7842 -1043.715 -1162.4625 -2875.175 -3554.5568 0 1301300 -3554.5611 -3554.5611 79.67407 138.45579 80.203079 20.363342 -3554.5611 0 1301400 -3554.5612 -3554.5612 6.2200557 -17.868214 20.406822 16.121559 -3554.5612 0 1301500 -3554.5612 -3554.5612 -1.1872519 -1.0489764 -1.6770678 -0.83571138 -3554.5612 0 1301600 -3554.5612 -3554.5612 -6.4552594 -2.1581194 -10.96702 -6.2406392 -3554.5612 0 1301700 -3554.5612 -3554.5612 0.31926443 -0.43275117 1.1135015 0.27704294 -3554.5612 0 1301800 -3554.5612 -3554.5612 -7.6640079e-06 -0.00033253154 0.00081358373 -0.00050404422 -3554.5612 0 1301900 -3554.5612 -3554.5612 4.0154102e-07 -3.7694297e-06 4.6021417e-06 3.7191108e-07 -3554.5612 0 1301912 -3554.5612 -3554.5612 2.4715118e-07 -6.9227699e-07 7.08812e-06 -5.6543895e-06 -3554.5612 0 Loop time of 1.72714 on 1 procs for 771 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 = -3554.39578317 -3554.5611782 -3554.5611782 Force two-norm initial, final = 32.3856 9.69163e-09 Force max component initial, final = 31.1109 7.51756e-09 Final line search alpha, max atom move = 1 7.51756e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 66.20 Neigh | 0.37718 | 0.37718 | 0.37718 | 0.0 | 21.84 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 3.42 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.05 Other | | 0.1463 | | | 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: 59507 ave 59507 max 59507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59507 Ave neighs/atom = 512.991 Neighbor list builds = 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 : 1301912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301912 -3553.0274 -3553.0274 7738.0222 -1819.2415 529.96093 24503.347 -3553.0274 0 1302000 -3553.1426 -3553.1426 -184.81549 -100.66033 -357.51339 -96.272746 -3553.1426 0 1302100 -3553.1435 -3553.1435 43.029191 -24.798702 98.355252 55.531024 -3553.1435 0 1302200 -3553.1436 -3553.1436 -0.35167082 -114.90945 -0.6381298 114.49257 -3553.1436 0 1302300 -3553.1436 -3553.1436 0.77589941 0.21599834 1.5152859 0.596414 -3553.1436 0 1302400 -3553.1436 -3553.1436 -0.81224898 0.014871824 -3.2486457 0.79702691 -3553.1436 0 1302500 -3553.1436 -3553.1436 0.19556886 0.94909939 0.45010551 -0.81249831 -3553.1436 0 1302600 -3553.1436 -3553.1436 -0.15662538 0.13148061 -0.68193671 0.08057995 -3553.1436 0 1302618 -3553.1436 -3553.1436 -0.30759451 -0.34918125 -0.31609033 -0.25751196 -3553.1436 0 Loop time of 1.64846 on 1 procs for 706 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 = -3553.02736911 -3553.1435715 -3553.1435715 Force two-norm initial, final = 27.0443 0.000667403 Force max component initial, final = 25.9892 0.000370507 Final line search alpha, max atom move = 1 0.000370507 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1451 | 1.1451 | 1.1451 | 0.0 | 69.47 Neigh | 0.29947 | 0.29947 | 0.29947 | 0.0 | 18.17 Comm | 0.069459 | 0.069459 | 0.069459 | 0.0 | 4.21 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.1335 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1302618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302618 -3551.937 -3551.937 6013.873 -1779.8761 359.41509 19462.08 -3551.937 0 1302700 -3552.011 -3552.011 -324.93212 150.33879 -654.26257 -470.87257 -3552.011 0 1302800 -3552.0119 -3552.0119 10.417146 26.657946 6.439856 -1.8463635 -3552.0119 0 1302900 -3552.0119 -3552.0119 -18.834986 -43.908763 3.069645 -15.665841 -3552.0119 0 1303000 -3552.0119 -3552.0119 -7.9882597 -3.882093 -13.848477 -6.2342087 -3552.0119 0 1303100 -3552.0119 -3552.0119 -1.0109291 -1.7164091 -1.6853782 0.36900001 -3552.0119 0 1303200 -3552.0119 -3552.0119 -0.17903495 -0.59311568 0.1311696 -0.075158764 -3552.0119 0 1303300 -3552.0119 -3552.0119 -0.0030320154 0.00061612742 0.014405177 -0.02411735 -3552.0119 0 1303400 -3552.0119 -3552.0119 -1.7848816e-06 -0.00017987175 4.0549155e-05 0.00013396795 -3552.0119 0 1303500 -3552.0119 -3552.0119 -2.8523241e-07 6.3876193e-07 2.9985387e-07 -1.794313e-06 -3552.0119 0 1303552 -3552.0119 -3552.0119 7.7088869e-08 8.9900809e-08 1.0276744e-07 3.8598354e-08 -3552.0119 0 Loop time of 2.75498 on 1 procs for 934 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 = -3551.93704267 -3552.01192817 -3552.01192817 Force two-norm initial, final = 21.5118 1.84849e-10 Force max component initial, final = 20.6499 1.09069e-10 Final line search alpha, max atom move = 1 1.09069e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0076 | 2.0076 | 2.0076 | 0.0 | 72.87 Neigh | 0.42827 | 0.42827 | 0.42827 | 0.0 | 15.55 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 3.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.04 Other | | 0.2129 | | | 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: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 238 Dangerous builds = 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 : 1303552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303552 -3551.1127 -3551.1127 4599.8698 -1349.1131 334.38177 14814.341 -3551.1127 0 1303600 -3551.1546 -3551.1546 7.0763463 336.84577 -216.70584 -98.910897 -3551.1546 0 1303700 -3551.1563 -3551.1563 -93.882013 28.870369 -0.48705682 -310.02935 -3551.1563 0 1303800 -3551.1564 -3551.1564 46.023793 22.833331 34.336015 80.902033 -3551.1564 0 1303900 -3551.1564 -3551.1564 6.1051405 20.281119 0.8697363 -2.8354343 -3551.1564 0 1304000 -3551.1564 -3551.1564 -0.3928811 0.017077526 -1.3048904 0.10916961 -3551.1564 0 1304100 -3551.1564 -3551.1564 -0.63088307 -0.77018076 -0.31718848 -0.80527996 -3551.1564 0 1304200 -3551.1564 -3551.1564 0.052271823 0.094424073 0.017251818 0.045139578 -3551.1564 0 1304300 -3551.1564 -3551.1564 0.0023591272 -0.00022945881 0.00021287316 0.0070939671 -3551.1564 0 1304400 -3551.1564 -3551.1564 -3.7129095e-07 -5.2976232e-07 -2.0934524e-07 -3.7476529e-07 -3551.1564 0 1304493 -3551.1564 -3551.1564 -3.9701315e-09 6.6148371e-08 4.4004498e-08 -1.2206326e-07 -3551.1564 0 Loop time of 2.22405 on 1 procs for 941 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 = -3551.11271519 -3551.15638481 -3551.15638481 Force two-norm initial, final = 16.3663 2.36881e-10 Force max component initial, final = 15.7232 1.29552e-10 Final line search alpha, max atom move = 1 1.29552e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 72.86 Neigh | 0.27602 | 0.27602 | 0.27602 | 0.0 | 12.41 Comm | 0.089749 | 0.089749 | 0.089749 | 0.0 | 4.04 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.2363 | | | 10.63 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: 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 = 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 : 1304493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304493 -3550.5445 -3550.5445 3171.2351 -1001.3069 298.98533 10216.027 -3550.5445 0 1304500 -3550.558 -3550.558 793.54151 659.18806 648.40587 1073.0306 -3550.558 0 1304600 -3550.5651 -3550.5651 -72.042859 -407.49152 72.189297 119.17365 -3550.5651 0 1304700 -3550.5656 -3550.5656 18.632109 29.561782 5.8599612 20.474583 -3550.5656 0 1304800 -3550.5656 -3550.5656 3.0949769 3.9407267 -0.36433528 5.7085393 -3550.5656 0 1304900 -3550.5656 -3550.5656 0.45169108 0.1145457 0.13005013 1.1104774 -3550.5656 0 1305000 -3550.5656 -3550.5656 0.10494195 0.19124553 0.24394273 -0.12036243 -3550.5656 0 1305100 -3550.5656 -3550.5656 -0.062179592 -0.1549025 0.29635056 -0.32798684 -3550.5656 0 1305136 -3550.5656 -3550.5656 0.30061662 0.61854159 0.40035361 -0.11704533 -3550.5656 0 Loop time of 1.47924 on 1 procs for 643 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 = -3550.54452769 -3550.56556246 -3550.56556246 Force two-norm initial, final = 11.2917 0.000847155 Force max component initial, final = 10.8453 0.000656758 Final line search alpha, max atom move = 1 0.000656758 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 68.27 Neigh | 0.2765 | 0.2765 | 0.2765 | 0.0 | 18.69 Comm | 0.057859 | 0.057859 | 0.057859 | 0.0 | 3.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.134 | | | 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: 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 = 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 : 1305136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305136 -3550.2238 -3550.2238 1832.9186 -391.01101 113.40638 5776.3604 -3550.2238 0 1305200 -3550.2304 -3550.2304 278.34465 130.4531 -428.88638 1133.4672 -3550.2304 0 1305300 -3550.2306 -3550.2306 20.537542 15.244418 7.1347056 39.233502 -3550.2306 0 1305400 -3550.2306 -3550.2306 -0.24977134 1.1784832 0.55270009 -2.4804973 -3550.2306 0 1305500 -3550.2306 -3550.2306 0.3219512 0.075934514 0.39337591 0.49654318 -3550.2306 0 1305600 -3550.2306 -3550.2306 -0.23902644 -0.15991348 -0.46562086 -0.091544981 -3550.2306 0 1305700 -3550.2306 -3550.2306 -0.078716069 -0.096590749 0.038107155 -0.17766461 -3550.2306 0 1305800 -3550.2306 -3550.2306 -0.11450393 -0.18357679 -0.047226059 -0.11270895 -3550.2306 0 1305900 -3550.2306 -3550.2306 0.00029262414 -0.0017842385 0.0028358453 -0.00017373433 -3550.2306 0 1305921 -3550.2306 -3550.2306 -0.019568156 -0.026840028 -0.01596488 -0.01589956 -3550.2306 0 Loop time of 1.85617 on 1 procs for 785 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 = -3550.22376875 -3550.23055794 -3550.23055794 Force two-norm initial, final = 6.36549 4.13127e-05 Force max component initial, final = 6.13317 2.85008e-05 Final line search alpha, max atom move = 1 2.85008e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 70.91 Neigh | 0.28696 | 0.28696 | 0.28696 | 0.0 | 15.46 Comm | 0.06527 | 0.06527 | 0.06527 | 0.0 | 3.52 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.05 Other | | 0.1865 | | | 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: 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 = 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 : 1305921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305921 -3550.1493 -3550.1493 429.87664 -163.3982 59.969844 1393.0583 -3550.1493 0 1306000 -3550.1497 -3550.1497 -9.4265088 -15.418569 -5.5457349 -7.3152226 -3550.1497 0 1306100 -3550.1497 -3550.1497 -6.0211424 -13.174122 -10.792806 5.9035014 -3550.1497 0 1306200 -3550.1497 -3550.1497 0.55549225 1.170235 0.54924736 -0.053005609 -3550.1497 0 1306300 -3550.1497 -3550.1497 0.3068365 0.27665915 0.2265953 0.41725506 -3550.1497 0 1306400 -3550.1497 -3550.1497 -0.16023525 -0.161586 -0.28247013 -0.036649623 -3550.1497 0 1306500 -3550.1497 -3550.1497 -0.00094663037 0.00040021425 -0.0029431924 -0.00029691293 -3550.1497 0 1306600 -3550.1497 -3550.1497 -5.2515026e-06 4.1319508e-06 -1.4180813e-05 -5.7056458e-06 -3550.1497 0 1306665 -3550.1497 -3550.1497 -1.6945796e-07 5.6172276e-06 -2.5964291e-06 -3.5291724e-06 -3550.1497 0 Loop time of 1.74397 on 1 procs for 744 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 = -3550.14926663 -3550.14967269 -3550.14967269 Force two-norm initial, final = 1.54342 7.90827e-09 Force max component initial, final = 1.47925 5.96493e-09 Final line search alpha, max atom move = 1 5.96493e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 75.80 Neigh | 0.18857 | 0.18857 | 0.18857 | 0.0 | 10.81 Comm | 0.069361 | 0.069361 | 0.069361 | 0.0 | 3.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.163 | | | 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: 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 = 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 : 1306665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306665 -3550.3183 -3550.3183 -821.82753 354.18088 -32.437325 -2787.2262 -3550.3183 0 1306700 -3550.3198 -3550.3198 67.952416 -92.951125 230.45893 66.349441 -3550.3198 0 1306800 -3550.32 -3550.32 8.8746656 28.137646 23.797123 -25.310773 -3550.32 0 1306900 -3550.32 -3550.32 4.2006776 -1.5569537 22.423038 -8.2640515 -3550.32 0 1307000 -3550.32 -3550.32 -0.65804171 1.5155549 -0.24452846 -3.2451516 -3550.32 0 1307100 -3550.32 -3550.32 -0.043204499 -0.21504794 0.228039 -0.14260455 -3550.32 0 1307200 -3550.32 -3550.32 8.4897427e-05 0.024846547 -0.032745022 0.0081531677 -3550.32 0 1307300 -3550.32 -3550.32 0.003783689 0.0022924296 0.0041608073 0.0048978301 -3550.32 0 1307400 -3550.32 -3550.32 -1.1878027e-05 4.5886178e-07 -3.8738168e-05 2.6452243e-06 -3550.32 0 1307500 -3550.32 -3550.32 -2.5016594e-07 -6.2153352e-07 -9.1606711e-08 -3.7357601e-08 -3550.32 0 1307542 -3550.32 -3550.32 6.0837253e-07 2.5603416e-07 8.707802e-07 6.9830324e-07 -3550.32 0 Loop time of 1.98853 on 1 procs for 877 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 = -3550.3182868 -3550.3199517 -3550.3199517 Force two-norm initial, final = 3.09004 1.32124e-09 Force max component initial, final = 2.95975 9.2464e-10 Final line search alpha, max atom move = 1 9.2464e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5364 | 1.5364 | 1.5364 | 0.0 | 77.26 Neigh | 0.1776 | 0.1776 | 0.1776 | 0.0 | 8.93 Comm | 0.067451 | 0.067451 | 0.067451 | 0.0 | 3.39 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.06 Other | | 0.2057 | | | 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: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 134 Dangerous builds = 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 : 1307542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307542 -3550.732 -3550.732 -2125.8274 711.15871 -158.47672 -6930.1641 -3550.732 0 1307600 -3550.7421 -3550.7421 -84.537945 -71.358782 -84.849164 -97.405889 -3550.7421 0 1307700 -3550.7424 -3550.7424 55.563863 -35.987753 114.08768 88.591662 -3550.7424 0 1307800 -3550.7424 -3550.7424 -6.3798779 -3.8147863 -5.1047608 -10.220086 -3550.7424 0 1307900 -3550.7424 -3550.7424 0.67525594 5.2322882 -5.7438237 2.5373033 -3550.7424 0 1308000 -3550.7424 -3550.7424 0.81533951 0.39882227 1.6281182 0.41907811 -3550.7424 0 1308100 -3550.7424 -3550.7424 0.38027918 0.90122694 -0.12590587 0.36551645 -3550.7424 0 1308200 -3550.7424 -3550.7424 0.28789946 0.46614997 0.40281254 -0.0052641304 -3550.7424 0 1308300 -3550.7424 -3550.7424 0.068554595 0.64233792 0.48120143 -0.91787556 -3550.7424 0 1308400 -3550.7424 -3550.7424 0.029198254 0.13533801 -0.0098230656 -0.037920186 -3550.7424 0 1308500 -3550.7424 -3550.7424 0.1029576 0.29501191 0.052050317 -0.038189429 -3550.7424 0 1308600 -3550.7424 -3550.7424 -0.20434958 0.18329672 -1.2739118 0.47756637 -3550.7424 0 1308700 -3550.7424 -3550.7424 0.0046881763 0.033403475 0.0001527745 -0.019491721 -3550.7424 0 1308800 -3550.7424 -3550.7424 0.00068673387 0.0032998707 -0.00027714134 -0.00096252771 -3550.7424 0 1308846 -3550.7424 -3550.7424 4.7136726e-05 9.0690464e-05 5.8673946e-05 -7.9542304e-06 -3550.7424 0 Loop time of 2.70445 on 1 procs for 1304 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 = -3550.73199886 -3550.74238318 -3550.74238318 Force two-norm initial, final = 7.66059 1.47075e-07 Force max component initial, final = 7.35878 9.62872e-08 Final line search alpha, max atom move = 1 9.62872e-08 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0901 | 2.0901 | 2.0901 | 0.0 | 77.28 Neigh | 0.23496 | 0.23496 | 0.23496 | 0.0 | 8.69 Comm | 0.097852 | 0.097852 | 0.097852 | 0.0 | 3.62 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.06 Other | | 0.2795 | | | 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: 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 = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308846 -3551.3971 -3551.3971 -3415.4386 953.0436 -264.09904 -10935.26 -3551.3971 0 1308900 -3551.4229 -3551.4229 -1157.1318 -1042.0567 -1598.3497 -830.98887 -3551.4229 0 1309000 -3551.4236 -3551.4236 -38.897295 -100.40804 107.12034 -123.40418 -3551.4236 0 1309100 -3551.4236 -3551.4236 44.176427 52.583024 46.238176 33.708082 -3551.4236 0 1309200 -3551.4236 -3551.4236 -2.5347552 -7.3332973 -5.0489659 4.7779976 -3551.4236 0 1309300 -3551.4236 -3551.4236 0.41017245 0.34917825 0.46786011 0.41347899 -3551.4236 0 1309400 -3551.4236 -3551.4236 0.0039612287 -0.2003137 0.71276098 -0.5005636 -3551.4236 0 1309500 -3551.4236 -3551.4236 0.20596549 -0.23920883 0.45375721 0.4033481 -3551.4236 0 1309600 -3551.4236 -3551.4236 0.020561475 -0.011741491 0.036496289 0.036929627 -3551.4236 0 1309700 -3551.4236 -3551.4236 0.010446844 -0.03619528 0.078242303 -0.010706493 -3551.4236 0 1309800 -3551.4236 -3551.4236 3.4940051e-05 -0.00017713646 -0.00010274546 0.00038470208 -3551.4236 0 1309900 -3551.4236 -3551.4236 2.5857295e-06 -1.4128231e-06 -1.7793013e-07 9.3479417e-06 -3551.4236 0 1310000 -3551.4236 -3551.4236 -7.014161e-07 2.0537619e-07 -2.1540499e-06 -1.555746e-07 -3551.4236 0 1310009 -3551.4236 -3551.4236 2.794844e-07 6.8263236e-07 -1.395955e-07 2.9541634e-07 -3551.4236 0 Loop time of 2.53853 on 1 procs for 1163 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 = -3551.39713065 -3551.42359715 -3551.42359715 Force two-norm initial, final = 12.0751 8.15993e-10 Force max component initial, final = 11.6102 7.2462e-10 Final line search alpha, max atom move = 1 7.2462e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9129 | 1.9129 | 1.9129 | 0.0 | 75.35 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 9.80 Comm | 0.098624 | 0.098624 | 0.098624 | 0.0 | 3.89 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.05 Other | | 0.2765 | | | 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: 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 = 197 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310009 -3552.3224 -3552.3224 -4614.9916 1248.3271 -219.94549 -14873.356 -3552.3224 0 1310100 -3552.3716 -3552.3716 12.169503 -83.474327 -9.1924766 129.17531 -3552.3716 0 1310200 -3552.3723 -3552.3723 -6.29816 67.272662 25.244991 -111.41213 -3552.3723 0 1310300 -3552.3723 -3552.3723 -0.084910694 10.81248 -13.962761 2.8955493 -3552.3723 0 1310400 -3552.3723 -3552.3723 0.41870544 0.50836686 0.56708311 0.18066635 -3552.3723 0 1310500 -3552.3723 -3552.3723 -0.13201749 0.0031814004 -0.18090253 -0.21833133 -3552.3723 0 1310600 -3552.3723 -3552.3723 -0.12439598 -0.29664344 -0.12486064 0.04831615 -3552.3723 0 1310700 -3552.3723 -3552.3723 -0.21059727 -0.085196845 -0.026582005 -0.52001295 -3552.3723 0 1310800 -3552.3723 -3552.3723 -0.0019219425 -0.00058264316 -0.002915698 -0.0022674864 -3552.3723 0 1310900 -3552.3723 -3552.3723 -7.4760483e-05 0.00010677843 -0.00013087402 -0.00020018585 -3552.3723 0 1311000 -3552.3723 -3552.3723 -4.3249569e-06 -1.2568129e-05 2.6698979e-05 -2.7105721e-05 -3552.3723 0 1311100 -3552.3723 -3552.3723 -8.4843286e-07 -7.7175836e-07 -5.2523753e-07 -1.2483027e-06 -3552.3723 0 1311200 -3552.3723 -3552.3723 -4.3509756e-08 -1.3231937e-08 -4.3248549e-08 -7.4048783e-08 -3552.3723 0 1311222 -3552.3723 -3552.3723 -4.024236e-08 -7.2207204e-08 4.5986297e-08 -9.4506174e-08 -3552.3723 0 Loop time of 2.76404 on 1 procs for 1213 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 = -3552.32239961 -3552.37234739 -3552.37234739 Force two-norm initial, final = 16.4181 1.62534e-10 Force max component initial, final = 15.7884 1.0032e-10 Final line search alpha, max atom move = 1 1.0032e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0879 | 2.0879 | 2.0879 | 0.0 | 75.54 Neigh | 0.28103 | 0.28103 | 0.28103 | 0.0 | 10.17 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 3.87 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.06 Other | | 0.2863 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1311222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311222 -3553.5178 -3553.5178 -5970.7477 1397.805 -499.98101 -18810.067 -3553.5178 0 1311300 -3553.5974 -3553.5974 -174.72452 129.12113 -534.20907 -119.08563 -3553.5974 0 1311400 -3553.599 -3553.599 -45.664288 0.26753007 -73.943442 -63.316953 -3553.599 0 1311500 -3553.5991 -3553.5991 -8.0251185 -10.304351 6.461973 -20.232978 -3553.5991 0 1311600 -3553.5991 -3553.5991 11.232113 14.924096 26.844933 -8.0726912 -3553.5991 0 1311700 -3553.5991 -3553.5991 0.28737539 0.57811584 -0.20442163 0.48843197 -3553.5991 0 1311800 -3553.5991 -3553.5991 0.22202162 0.57940627 -0.66795567 0.75461424 -3553.5991 0 1311891 -3553.5991 -3553.5991 0.046521417 -0.23441664 -0.88115985 1.2551407 -3553.5991 0 Loop time of 1.80197 on 1 procs for 669 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 = -3553.51778964 -3553.59908232 -3553.59908232 Force two-norm initial, final = 20.7528 0.0018541 Force max component initial, final = 19.9622 0.00133202 Final line search alpha, max atom move = 1 0.00133202 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 63.59 Neigh | 0.43893 | 0.43893 | 0.43893 | 0.0 | 24.36 Comm | 0.069593 | 0.069593 | 0.069593 | 0.0 | 3.86 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.1464 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 306 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311891 -3554.9965 -3554.9965 -7073.9734 1619.3711 -444.86873 -22396.422 -3554.9965 0 1311900 -3555.0781 -3555.0781 4610.9282 713.09372 9947.8917 3171.7993 -3555.0781 0 1312000 -3555.1143 -3555.1143 464.1687 593.3802 266.94405 532.18185 -3555.1143 0 1312100 -3555.1153 -3555.1153 -109.16884 -139.37038 -69.251757 -118.88439 -3555.1153 0 1312200 -3555.1153 -3555.1153 -65.424866 -66.048777 -72.162366 -58.063455 -3555.1153 0 1312300 -3555.1154 -3555.1154 3.8671446 7.5573149 2.4512276 1.5928912 -3555.1154 0 1312400 -3555.1154 -3555.1154 0.26485931 -0.059718616 -0.39852504 1.2528216 -3555.1154 0 1312500 -3555.1154 -3555.1154 0.60050287 0.829541 0.052373518 0.91959409 -3555.1154 0 1312600 -3555.1154 -3555.1154 -0.041182218 0.13741885 -0.26367391 0.0027084078 -3555.1154 0 1312700 -3555.1154 -3555.1154 0.011957284 0.020602898 0.0078111454 0.0074578079 -3555.1154 0 1312800 -3555.1154 -3555.1154 0.0083854429 0.0040077654 0.0072608234 0.01388774 -3555.1154 0 1312825 -3555.1154 -3555.1154 -0.0052914265 0.00085178282 -0.0098028221 -0.0069232401 -3555.1154 0 Loop time of 2.77754 on 1 procs for 934 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 = -3554.99651608 -3555.11535474 -3555.11535474 Force two-norm initial, final = 24.719 1.5745e-05 Force max component initial, final = 23.7604 1.03962e-05 Final line search alpha, max atom move = 1 1.03962e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8576 | 1.8576 | 1.8576 | 0.0 | 66.88 Neigh | 0.60516 | 0.60516 | 0.60516 | 0.0 | 21.79 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 4.20 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.04 Other | | 0.1968 | | | 7.08 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: 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 = 282 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 : 1312825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312825 -3556.7647 -3556.7647 -8359.3259 1452.4851 -483.72707 -26046.736 -3556.7647 0 1312900 -3556.9235 -3556.9235 -340.09769 -153.85075 -2076.7244 1210.2821 -3556.9235 0 1313000 -3556.9278 -3556.9278 613.64901 568.4401 797.89771 474.60923 -3556.9278 0 1313100 -3556.9281 -3556.9281 -44.370718 -56.403732 -48.559508 -28.148914 -3556.9281 0 1313200 -3556.9281 -3556.9281 -16.398061 5.8503486 -32.374408 -22.670124 -3556.9281 0 1313300 -3556.9281 -3556.9281 -3.1922576 -3.9362191 -2.8206485 -2.8199052 -3556.9281 0 1313400 -3556.9281 -3556.9281 -0.26527049 0.75553317 -1.5841755 0.032830811 -3556.9281 0 1313500 -3556.9281 -3556.9281 0.73621148 0.23231687 1.6984588 0.27785872 -3556.9281 0 1313600 -3556.9281 -3556.9281 -0.063496881 -0.20732223 0.048858737 -0.03202715 -3556.9281 0 1313650 -3556.9281 -3556.9281 0.021962439 0.026294012 0.04505095 -0.0054576453 -3556.9281 0 Loop time of 2.20971 on 1 procs for 825 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 = -3556.76468699 -3556.92810362 -3556.92810362 Force two-norm initial, final = 28.7182 7.84631e-05 Force max component initial, final = 27.6223 4.77566e-05 Final line search alpha, max atom move = 1 4.77566e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5593 | 1.5593 | 1.5593 | 0.0 | 70.57 Neigh | 0.38089 | 0.38089 | 0.38089 | 0.0 | 17.24 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 4.62 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.1662 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 296 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 : 1313650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313650 -3558.8217 -3558.8217 -9458.0252 1258.3888 -423.2993 -29209.165 -3558.8217 0 1313700 -3559.0235 -3559.0235 -730.50998 2511.8242 -4314.2321 -389.12202 -3559.0235 0 1313800 -3559.0323 -3559.0323 -46.26627 120.74301 -41.883057 -217.65876 -3559.0323 0 1313900 -3559.0331 -3559.0331 -1.4089377 25.533014 -85.02993 55.270103 -3559.0331 0 1314000 -3559.0331 -3559.0331 -1.0067399 -24.471822 11.374307 10.077295 -3559.0331 0 1314100 -3559.0331 -3559.0331 -11.025529 -1.1656329 -13.920684 -17.990269 -3559.0331 0 1314200 -3559.0331 -3559.0331 -0.83295452 2.0327658 -0.86232406 -3.6693053 -3559.0331 0 1314300 -3559.0331 -3559.0331 -0.027367012 0.0016888013 -0.054566179 -0.029223659 -3559.0331 0 1314400 -3559.0331 -3559.0331 -6.3937167e-07 -9.0618171e-05 -9.2221033e-05 0.00018092109 -3559.0331 0 1314500 -3559.0331 -3559.0331 -1.1612434e-07 3.3082851e-08 -8.2201209e-07 4.4055622e-07 -3559.0331 0 1314541 -3559.0331 -3559.0331 -2.107456e-08 -4.4951204e-08 -1.4437769e-08 -3.8347054e-09 -3559.0331 0 Loop time of 2.39661 on 1 procs for 891 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 = -3558.82165357 -3559.03314526 -3559.03314526 Force two-norm initial, final = 32.1966 9.6959e-11 Force max component initial, final = 30.9618 4.76202e-11 Final line search alpha, max atom move = 1 4.76202e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6493 | 1.6493 | 1.6493 | 0.0 | 68.82 Neigh | 0.41828 | 0.41828 | 0.41828 | 0.0 | 17.45 Comm | 0.079468 | 0.079468 | 0.079468 | 0.0 | 3.32 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.05 Other | | 0.2482 | | | 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: 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 = 276 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 : 1314541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314541 -3561.1455 -3561.1455 -10500.301 797.79488 -408.00075 -31890.696 -3561.1455 0 1314600 -3561.3942 -3561.3942 272.9992 321.90576 735.30042 -238.20857 -3561.3942 0 1314700 -3561.4005 -3561.4005 27.183792 136.07373 -72.924883 18.402527 -3561.4005 0 1314800 -3561.4008 -3561.4008 2.3889352 4.2114316 -12.88906 15.844434 -3561.4008 0 1314900 -3561.4008 -3561.4008 -8.2317453 -32.799573 -6.7745815 14.878919 -3561.4008 0 1315000 -3561.4008 -3561.4008 0.43023123 0.95039579 -0.33172873 0.67202664 -3561.4008 0 1315100 -3561.4008 -3561.4008 -2.3996441 -1.0271742 -3.6599249 -2.5118332 -3561.4008 0 1315200 -3561.4008 -3561.4008 -0.42552724 -1.5127083 -0.56930956 0.8054362 -3561.4008 0 1315300 -3561.4008 -3561.4008 0.0026936447 -0.026818198 0.0086595438 0.026239589 -3561.4008 0 1315400 -3561.4008 -3561.4008 -0.012675643 -0.032212284 0.044024378 -0.049839025 -3561.4008 0 1315500 -3561.4008 -3561.4008 -0.0092092223 0.001801705 -0.01287373 -0.016555642 -3561.4008 0 1315600 -3561.4008 -3561.4008 0.00020677724 0.012279432 0.014109174 -0.025768275 -3561.4008 0 1315700 -3561.4008 -3561.4008 -1.0937075e-06 -4.9994464e-06 -8.4971411e-06 1.0215465e-05 -3561.4008 0 1315785 -3561.4008 -3561.4008 -9.6369927e-07 -1.3002711e-06 -6.2897348e-07 -9.6185322e-07 -3561.4008 0 Loop time of 2.87333 on 1 procs for 1244 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 = -3561.14551764 -3561.40084966 -3561.40084966 Force two-norm initial, final = 35.1378 1.88113e-09 Force max component initial, final = 33.7869 1.37669e-09 Final line search alpha, max atom move = 1 1.37669e-09 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0343 | 2.0343 | 2.0343 | 0.0 | 70.80 Neigh | 0.43286 | 0.43286 | 0.43286 | 0.0 | 15.06 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 3.67 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.06 Other | | 0.2989 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 290 Dangerous builds = 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 : 1315785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315785 -3563.6691 -3563.6691 -11017.217 163.11517 -91.06321 -33123.704 -3563.6691 0 1315800 -3563.9014 -3563.9014 6293.2425 1409.2016 3903.17 13567.356 -3563.9014 0 1315900 -3563.9515 -3563.9515 -63.407334 -140.23135 121.32712 -171.31777 -3563.9515 0 1316000 -3563.9518 -3563.9518 -19.747849 -104.97561 171.72372 -125.99166 -3563.9518 0 1316100 -3563.9519 -3563.9519 3.1680771 1.6260703 10.952355 -3.0741939 -3563.9519 0 1316200 -3563.9519 -3563.9519 -6.2105868 -19.436804 -6.7182426 7.5232858 -3563.9519 0 1316300 -3563.9519 -3563.9519 0.0360214 0.054708461 0.09984064 -0.0464849 -3563.9519 0 1316400 -3563.9519 -3563.9519 0.26809307 1.0362494 -0.48385498 0.25188479 -3563.9519 0 1316434 -3563.9519 -3563.9519 0.40837837 0.14535743 0.76226631 0.31751136 -3563.9519 0 Loop time of 1.902 on 1 procs for 649 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 = -3563.66913378 -3563.95185808 -3563.95185808 Force two-norm initial, final = 36.5169 0.00100978 Force max component initial, final = 35.0739 0.000806741 Final line search alpha, max atom move = 1 0.000806741 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 60.69 Neigh | 0.49251 | 0.49251 | 0.49251 | 0.0 | 25.89 Comm | 0.067381 | 0.067381 | 0.067381 | 0.0 | 3.54 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.04 Other | | 0.1868 | | | 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: 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 = 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 : 1316434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316434 -3566.2547 -3566.2547 -11075.935 -920.56114 397.4709 -32704.714 -3566.2547 0 1316500 -3566.5269 -3566.5269 -1332.2782 -2171.3512 -563.27968 -1262.2036 -3566.5269 0 1316600 -3566.5351 -3566.5351 6.6850258 -3.4870783 -120.97336 144.51552 -3566.5351 0 1316700 -3566.5352 -3566.5352 -19.917259 -25.922529 -26.20071 -7.6285379 -3566.5352 0 1316800 -3566.5352 -3566.5352 -10.290014 1.2174376 -23.526369 -8.5611098 -3566.5352 0 1316900 -3566.5352 -3566.5352 3.8031279 1.5552873 8.3734541 1.4806424 -3566.5352 0 1317000 -3566.5352 -3566.5352 -0.010018138 -0.0080418487 -0.51080932 0.48879676 -3566.5352 0 1317100 -3566.5352 -3566.5352 0.028926755 0.092803613 0.02726882 -0.033292168 -3566.5352 0 1317200 -3566.5352 -3566.5352 -0.0038654036 -0.038040016 -0.0089019251 0.035345731 -3566.5352 0 1317300 -3566.5352 -3566.5352 -3.4621297e-05 3.6691895e-05 -0.0001073008 -3.3254986e-05 -3566.5352 0 1317400 -3566.5352 -3566.5352 -7.9145594e-06 1.200307e-05 -1.6083973e-05 -1.9662776e-05 -3566.5352 0 1317475 -3566.5352 -3566.5352 1.8116885e-07 3.654391e-07 1.8744094e-07 -9.3734866e-09 -3566.5352 0 Loop time of 2.62072 on 1 procs for 1041 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 = -3566.25469397 -3566.53523013 -3566.53523013 Force two-norm initial, final = 36.0924 6.55441e-10 Force max component initial, final = 34.6109 3.86484e-10 Final line search alpha, max atom move = 1 3.86484e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 72.91 Neigh | 0.35181 | 0.35181 | 0.35181 | 0.0 | 13.42 Comm | 0.088866 | 0.088866 | 0.088866 | 0.0 | 3.39 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.05 Other | | 0.2676 | | | 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: 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 = 272 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 : 1317475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317475 -3568.6758 -3568.6758 -10266.008 -2315.9274 1090.6271 -29572.723 -3568.6758 0 1317500 -3568.8819 -3568.8819 -2267.5549 -3729.4593 -5805.8826 2732.6771 -3568.8819 0 1317600 -3568.9071 -3568.9071 101.72026 -96.615103 59.593376 342.18251 -3568.9071 0 1317700 -3568.9074 -3568.9074 -18.780012 -44.098911 -43.835067 31.593943 -3568.9074 0 1317800 -3568.9075 -3568.9075 -28.779468 29.545896 -96.489646 -19.394655 -3568.9075 0 1317900 -3568.9075 -3568.9075 -5.0497113 -7.44877 -2.327553 -5.3728109 -3568.9075 0 1318000 -3568.9075 -3568.9075 -6.5712601 1.9931794 -11.130884 -10.576076 -3568.9075 0 1318100 -3568.9075 -3568.9075 4.0226636 5.9454911 -0.40211622 6.5246159 -3568.9075 0 1318200 -3568.9075 -3568.9075 -0.42209028 0.26137699 -0.9564285 -0.57121934 -3568.9075 0 1318300 -3568.9075 -3568.9075 0.001700595 0.0032101609 -0.0067379288 0.0086295529 -3568.9075 0 1318400 -3568.9075 -3568.9075 -0.0025532496 -0.0088944348 0.0080350553 -0.0068003693 -3568.9075 0 1318500 -3568.9075 -3568.9075 -9.7003974e-05 -0.002164866 -0.00040760348 0.0022814575 -3568.9075 0 1318600 -3568.9075 -3568.9075 7.702747e-07 -9.3814322e-07 2.7293371e-06 5.1963019e-07 -3568.9075 0 1318621 -3568.9075 -3568.9075 -1.7729987e-08 -1.2885047e-08 1.9062411e-08 -5.9367324e-08 -3568.9075 0 Loop time of 2.88447 on 1 procs for 1146 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 = -3568.67584619 -3568.9074815 -3568.9074815 Force two-norm initial, final = 32.7557 1.03904e-09 Force max component initial, final = 31.2795 2.58652e-10 Final line search alpha, max atom move = 1 2.58652e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9779 | 1.9779 | 1.9779 | 0.0 | 68.57 Neigh | 0.49486 | 0.49486 | 0.49486 | 0.0 | 17.16 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 5.02 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.05 Other | | 0.2651 | | | 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: 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 = 344 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 : 1318621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318621 -3570.6093 -3570.6093 -8060.1854 -3669.5825 2324.3796 -22835.353 -3570.6093 0 1318700 -3570.7429 -3570.7429 65.977441 207.52103 165.05607 -174.64477 -3570.7429 0 1318800 -3570.7459 -3570.7459 -65.204575 1.8799756 22.176206 -219.66991 -3570.7459 0 1318900 -3570.7459 -3570.7459 -5.6140609 1.3829783 -10.120704 -8.1044568 -3570.7459 0 1319000 -3570.7459 -3570.7459 5.6870932 10.444103 0.92417569 5.6930009 -3570.7459 0 1319100 -3570.7459 -3570.7459 -0.3699153 0.2880892 -0.39617021 -1.0016649 -3570.7459 0 1319200 -3570.7459 -3570.7459 -0.080634232 -0.30512185 0.29183158 -0.22861243 -3570.7459 0 1319300 -3570.7459 -3570.7459 -0.024623948 -0.021973723 -0.018726489 -0.033171631 -3570.7459 0 1319400 -3570.7459 -3570.7459 -4.6697379e-08 1.1920778e-06 -1.546588e-06 2.1441805e-07 -3570.7459 0 1319451 -3570.7459 -3570.7459 -5.7795329e-08 1.7049387e-07 7.2643093e-07 -1.0703108e-06 -3570.7459 0 Loop time of 1.92584 on 1 procs for 830 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 = -3570.60932778 -3570.74593703 -3570.74593703 Force two-norm initial, final = 25.6412 2.15968e-09 Force max component initial, final = 24.1417 1.13164e-09 Final line search alpha, max atom move = 1 1.13164e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 70.73 Neigh | 0.31862 | 0.31862 | 0.31862 | 0.0 | 16.54 Comm | 0.072668 | 0.072668 | 0.072668 | 0.0 | 3.77 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.06 Other | | 0.1711 | | | 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: 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 = 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 : 1319451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319451 -3571.7094 -3571.7094 -4610.7122 -5041.4445 3880.5912 -12671.283 -3571.7094 0 1319500 -3571.7487 -3571.7487 183.84359 319.40812 19.392782 212.72987 -3571.7487 0 1319600 -3571.7503 -3571.7503 -11.754564 1.9704356 -30.732623 -6.5015036 -3571.7503 0 1319700 -3571.7504 -3571.7504 -10.423122 -3.3225157 -1.5014316 -26.445419 -3571.7504 0 1319800 -3571.7504 -3571.7504 0.50353314 2.2175684 0.97421461 -1.6811836 -3571.7504 0 1319900 -3571.7504 -3571.7504 -0.19450791 -2.2195091 1.9206674 -0.28468199 -3571.7504 0 1320000 -3571.7504 -3571.7504 0.74100868 0.48228947 0.93429037 0.80644621 -3571.7504 0 1320100 -3571.7504 -3571.7504 0.4479942 -0.033526889 0.57127068 0.80623881 -3571.7504 0 1320200 -3571.7504 -3571.7504 -0.0031938837 -0.17244749 0.0013685251 0.16149731 -3571.7504 0 1320300 -3571.7504 -3571.7504 0.006689669 0.008965904 0.0089212119 0.0021818913 -3571.7504 0 1320323 -3571.7504 -3571.7504 -0.0064579756 -0.0038058103 -0.0022019 -0.013366217 -3571.7504 0 Loop time of 2.28977 on 1 procs for 872 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 = -3571.70936058 -3571.75035936 -3571.75035936 Force two-norm initial, final = 15.5313 1.56115e-05 Force max component initial, final = 13.3915 1.41266e-05 Final line search alpha, max atom move = 1 1.41266e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 67.92 Neigh | 0.4033 | 0.4033 | 0.4033 | 0.0 | 17.61 Comm | 0.12487 | 0.12487 | 0.12487 | 0.0 | 5.45 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.05 Other | | 0.205 | | | 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: 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 = 218 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 : 1320323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320323 -3571.8063 -3571.8063 -330.699 -5897.033 5331.5965 -426.66047 -3571.8063 0 1320400 -3571.8073 -3571.8073 -15.667028 -38.109881 -12.077904 3.1867014 -3571.8073 0 1320500 -3571.8073 -3571.8073 0.19092414 0.24868732 0.24430945 0.079775639 -3571.8073 0 1320600 -3571.8073 -3571.8073 0.0033973732 0.006379821 0.005588785 -0.0017764864 -3571.8073 0 1320700 -3571.8073 -3571.8073 0.0002559328 0.0040853796 0.0022644189 -0.005582 -3571.8073 0 1320800 -3571.8073 -3571.8073 3.6213303e-07 -4.7120765e-07 -2.577349e-06 4.1349557e-06 -3571.8073 0 1320900 -3571.8073 -3571.8073 2.7397208e-07 3.2237325e-07 3.8911479e-07 1.1042821e-07 -3571.8073 0 1320975 -3571.8073 -3571.8073 -1.2531593e-07 -9.0097461e-08 -9.3560273e-08 -1.9229005e-07 -3571.8073 0 Loop time of 1.57293 on 1 procs for 652 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 = -3571.80633579 -3571.80733815 -3571.80733815 Force two-norm initial, final = 8.41394 3.16687e-10 Force max component initial, final = 6.23104 2.0318e-10 Final line search alpha, max atom move = 1 2.0318e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2272 | 1.2272 | 1.2272 | 0.0 | 78.02 Neigh | 0.13201 | 0.13201 | 0.13201 | 0.0 | 8.39 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 3.32 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.1607 | | | 10.21 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: 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 = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320975 -3571.0216 -3571.0216 3422.6223 -6356.6715 6249.0377 10375.501 -3571.0216 0 1321000 -3571.0453 -3571.0453 -669.65962 -1784.4448 128.8407 -353.37478 -3571.0453 0 1321100 -3571.0484 -3571.0484 5.5410636 17.809289 -21.446838 20.260739 -3571.0484 0 1321200 -3571.0484 -3571.0484 -5.0748277 -5.2296151 -6.7653332 -3.2295348 -3571.0484 0 1321300 -3571.0484 -3571.0484 -2.2401413 -5.4008793 7.1904952 -8.5100397 -3571.0484 0 1321400 -3571.0484 -3571.0484 -0.51668021 -2.2152252 1.545513 -0.88032847 -3571.0484 0 1321500 -3571.0484 -3571.0484 0.0039087964 -0.00033260102 0.022622445 -0.010563455 -3571.0484 0 1321566 -3571.0484 -3571.0484 0.0005748377 0.00085135306 -0.0019416581 0.0028148181 -3571.0484 0 Loop time of 1.34647 on 1 procs for 591 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 = -3571.02162028 -3571.04842198 -3571.04842198 Force two-norm initial, final = 14.8517 6.59244e-06 Force max component initial, final = 10.963 2.97406e-06 Final line search alpha, max atom move = 1 2.97406e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93819 | 0.93819 | 0.93819 | 0.0 | 69.68 Neigh | 0.24204 | 0.24204 | 0.24204 | 0.0 | 17.98 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 3.19 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.1225 | | | 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: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 174 Dangerous builds = 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 : 1321566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321566 -3569.6896 -3569.6896 6186.5126 -5866.7114 6549.3235 17876.926 -3569.6896 0 1321600 -3569.7591 -3569.7591 -677.11465 -1163.895 -910.49396 43.045016 -3569.7591 0 1321700 -3569.764 -3569.764 -142.38583 -261.08178 -124.20027 -41.875439 -3569.764 0 1321800 -3569.764 -3569.764 -18.503904 -4.1033815 -6.1214672 -45.286864 -3569.764 0 1321900 -3569.764 -3569.764 -6.2988498 18.830749 -0.039013959 -37.688284 -3569.764 0 1322000 -3569.764 -3569.764 3.1637225 1.2980492 2.513529 5.6795894 -3569.764 0 1322100 -3569.764 -3569.764 -0.81501884 2.2646271 -3.2015225 -1.5081611 -3569.764 0 1322200 -3569.764 -3569.764 1.1892459 0.88421518 1.1127309 1.5707916 -3569.764 0 1322300 -3569.764 -3569.764 -0.002795424 0.03732161 -0.038471048 -0.0072368344 -3569.764 0 1322400 -3569.764 -3569.764 0.0004342316 0.001238758 -0.0024210392 0.0024849759 -3569.764 0 1322404 -3569.764 -3569.764 0.00037329569 0.00045926702 -0.0018528526 0.0025134727 -3569.764 0 Loop time of 1.54601 on 1 procs for 838 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 = -3569.68962205 -3569.76403663 -3569.76403663 Force two-norm initial, final = 21.8541 5.49235e-06 Force max component initial, final = 18.8917 2.65598e-06 Final line search alpha, max atom move = 1 2.65598e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 73.82 Neigh | 0.21458 | 0.21458 | 0.21458 | 0.0 | 13.88 Comm | 0.05795 | 0.05795 | 0.05795 | 0.0 | 3.75 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.131 | | | 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: 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 = 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 : 1322404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322404 -3568.1559 -3568.1559 7516.1519 -5343.0019 6283.5279 21607.93 -3568.1559 0 1322500 -3568.2571 -3568.2571 192.52353 779.04898 -354.15604 152.67766 -3568.2571 0 1322600 -3568.2584 -3568.2584 -40.52052 1.2398352 -25.545053 -97.256341 -3568.2584 0 1322700 -3568.2584 -3568.2584 11.493928 -13.169254 23.617795 24.033243 -3568.2584 0 1322800 -3568.2584 -3568.2584 -9.4851345 -16.902885 5.5353706 -17.08789 -3568.2584 0 1322900 -3568.2584 -3568.2584 -0.037353315 1.6945374 -0.2126338 -1.5939635 -3568.2584 0 1323000 -3568.2584 -3568.2584 0.16585377 0.38911587 -0.24325153 0.35169696 -3568.2584 0 1323100 -3568.2584 -3568.2584 -0.016736427 -0.070475024 0.01496203 0.0053037121 -3568.2584 0 1323200 -3568.2584 -3568.2584 0.00015329314 -9.8223371e-05 0.00041066033 0.00014744245 -3568.2584 0 1323300 -3568.2584 -3568.2584 1.1006814e-06 1.0234679e-06 1.0736432e-06 1.2049332e-06 -3568.2584 0 1323324 -3568.2584 -3568.2584 1.1242234e-06 1.714446e-06 4.0432405e-07 1.2539001e-06 -3568.2584 0 Loop time of 1.74999 on 1 procs for 920 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 = -3568.15587609 -3568.25841596 -3568.25841596 Force two-norm initial, final = 25.4176 2.51589e-09 Force max component initial, final = 22.84 1.81303e-09 Final line search alpha, max atom move = 1 1.81303e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 73.59 Neigh | 0.25579 | 0.25579 | 0.25579 | 0.0 | 14.62 Comm | 0.062677 | 0.062677 | 0.062677 | 0.0 | 3.58 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.1424 | | | 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: 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 = 231 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323324 -3566.6555 -3566.6555 7688.3344 -4486.198 5487.9604 22063.241 -3566.6555 0 1323400 -3566.7569 -3566.7569 28.777541 22.311054 375.89567 -311.8741 -3566.7569 0 1323500 -3566.7587 -3566.7587 47.995767 54.827947 63.325965 25.833391 -3566.7587 0 1323600 -3566.7588 -3566.7588 -6.476725 2.9664761 5.770461 -28.167112 -3566.7588 0 1323700 -3566.7588 -3566.7588 -11.065034 -17.329792 -11.416822 -4.4484896 -3566.7588 0 1323800 -3566.7588 -3566.7588 0.94681229 -1.0319824 2.5674312 1.3049881 -3566.7588 0 1323900 -3566.7588 -3566.7588 0.1430069 0.24740058 0.11301961 0.068600514 -3566.7588 0 1324000 -3566.7588 -3566.7588 0.077649095 0.013669734 0.026691592 0.19258596 -3566.7588 0 1324012 -3566.7588 -3566.7588 4.8331312e-05 -0.10709157 0.024343808 0.082892758 -3566.7588 0 Loop time of 1.40737 on 1 procs for 688 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 = -3566.6555127 -3566.75877072 -3566.75877072 Force two-norm initial, final = 25.4723 0.000152095 Force max component initial, final = 23.3281 0.000113279 Final line search alpha, max atom move = 1 0.000113279 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95912 | 0.95912 | 0.95912 | 0.0 | 68.15 Neigh | 0.27743 | 0.27743 | 0.27743 | 0.0 | 19.71 Comm | 0.052384 | 0.052384 | 0.052384 | 0.0 | 3.72 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.1175 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 238 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 : 1324012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324012 -3565.3264 -3565.3264 6795.4331 -3806.4477 4561.8988 19630.848 -3565.3264 0 1324100 -3565.4082 -3565.4082 25.689217 240.68726 -191.16844 27.548837 -3565.4082 0 1324200 -3565.4096 -3565.4096 -72.006242 18.952716 -54.122256 -180.84919 -3565.4096 0 1324300 -3565.4096 -3565.4096 10.393218 16.669208 4.7230077 9.7874393 -3565.4096 0 1324400 -3565.4096 -3565.4096 2.0089392 -2.1959674 7.3643454 0.85843952 -3565.4096 0 1324500 -3565.4096 -3565.4096 0.086794833 0.015865242 0.11031112 0.13420813 -3565.4096 0 1324600 -3565.4096 -3565.4096 0.094668206 -0.17580045 0.08441245 0.37539262 -3565.4096 0 1324700 -3565.4096 -3565.4096 0.040802797 -0.098737222 0.083873578 0.13727203 -3565.4096 0 1324800 -3565.4096 -3565.4096 0.032301036 0.013104815 0.058370399 0.025427893 -3565.4096 0 1324900 -3565.4096 -3565.4096 4.5090821e-05 -0.00035331599 0.00026419269 0.00022439576 -3565.4096 0 1325000 -3565.4096 -3565.4096 9.255913e-08 1.0363065e-06 1.686645e-07 -9.2729364e-07 -3565.4096 0 1325100 -3565.4096 -3565.4096 -5.488995e-08 -1.6649989e-07 -1.4526162e-08 1.6356196e-08 -3565.4096 0 1325197 -3565.4096 -3565.4096 1.2209694e-07 3.8388125e-08 1.2953289e-07 1.9836981e-07 -3565.4096 0 Loop time of 2.72721 on 1 procs for 1185 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 = -3565.3263967 -3565.40960321 -3565.40960321 Force two-norm initial, final = 22.5739 2.71305e-10 Force max component initial, final = 20.7626 2.09799e-10 Final line search alpha, max atom move = 1 2.09799e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1127 | 2.1127 | 2.1127 | 0.0 | 77.47 Neigh | 0.2551 | 0.2551 | 0.2551 | 0.0 | 9.35 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 5.28 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.05 Other | | 0.2139 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 219 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325197 -3564.2336 -3564.2336 5733.5885 -2890.2774 3652.5484 16438.494 -3564.2336 0 1325200 -3564.241 -3564.241 6226.6216 3228.0442 1215.4965 14236.324 -3564.241 0 1325300 -3564.2913 -3564.2913 -221.17044 -41.026706 -356.87075 -265.61387 -3564.2913 0 1325400 -3564.2914 -3564.2914 -12.239731 2.2587252 6.6702982 -45.648216 -3564.2914 0 1325500 -3564.2914 -3564.2914 -9.2276477 -36.760236 11.918516 -2.8412231 -3564.2914 0 1325600 -3564.2914 -3564.2914 0.063055038 0.057774444 0.1423106 -0.010919928 -3564.2914 0 1325700 -3564.2914 -3564.2914 0.0023969451 -0.0017040676 0.030078903 -0.021184 -3564.2914 0 1325800 -3564.2914 -3564.2914 2.3840119e-05 0.00018642702 -6.254811e-05 -5.2358558e-05 -3564.2914 0 1325900 -3564.2914 -3564.2914 1.1152294e-06 -1.4171116e-05 2.7704736e-05 -1.0187932e-05 -3564.2914 0 1325960 -3564.2914 -3564.2914 -9.8222238e-07 8.3935119e-07 -6.1700319e-06 2.3840136e-06 -3564.2914 0 Loop time of 1.56194 on 1 procs for 763 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 = -3564.23358025 -3564.29142609 -3564.29142609 Force two-norm initial, final = 18.7964 7.15504e-09 Force max component initial, final = 17.3911 6.52892e-09 Final line search alpha, max atom move = 1 6.52892e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 69.67 Neigh | 0.2833 | 0.2833 | 0.2833 | 0.0 | 18.14 Comm | 0.055164 | 0.055164 | 0.055164 | 0.0 | 3.53 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.05 Other | | 0.1344 | | | 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: 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 = 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 : 1325960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325960 -3563.4146 -3563.4146 4355.137 -2120.838 2700.8612 12485.388 -3563.4146 0 1326000 -3563.4462 -3563.4462 -254.52169 -343.58415 -210.8121 -209.16884 -3563.4462 0 1326100 -3563.448 -3563.448 61.690587 -155.76897 240.56254 100.27819 -3563.448 0 1326200 -3563.448 -3563.448 -4.3878935 -67.748368 -105.25808 159.84276 -3563.448 0 1326300 -3563.448 -3563.448 7.311934 5.9214312 12.609901 3.40447 -3563.448 0 1326400 -3563.448 -3563.448 4.7322358 6.7392566 4.6717775 2.7856733 -3563.448 0 1326500 -3563.448 -3563.448 -0.53148121 0.076855441 -1.0976254 -0.57367369 -3563.448 0 1326600 -3563.448 -3563.448 -0.052993419 -0.059084743 -0.061248331 -0.038647183 -3563.448 0 1326700 -3563.448 -3563.448 0.00039160454 -0.00035383951 -0.00067309298 0.0022017461 -3563.448 0 1326800 -3563.448 -3563.448 -7.9901778e-08 4.7908697e-06 9.948592e-07 -6.0254342e-06 -3563.448 0 1326820 -3563.448 -3563.448 -6.07406e-08 9.5032438e-06 -1.4358273e-06 -8.2496384e-06 -3563.448 0 Loop time of 2.26571 on 1 procs for 860 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 = -3563.41463853 -3563.44801628 -3563.44801628 Force two-norm initial, final = 14.2377 1.58564e-08 Force max component initial, final = 13.212 1.00586e-08 Final line search alpha, max atom move = 1 1.00586e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6948 | 1.6948 | 1.6948 | 0.0 | 74.80 Neigh | 0.24133 | 0.24133 | 0.24133 | 0.0 | 10.65 Comm | 0.072707 | 0.072707 | 0.072707 | 0.0 | 3.21 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.2557 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 192 Dangerous builds = 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 : 1326820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326820 -3562.8849 -3562.8849 2686.3059 -1572.2374 1642.9331 7988.2219 -3562.8849 0 1326900 -3562.8984 -3562.8984 67.050532 1.4199176 106.56277 93.168907 -3562.8984 0 1327000 -3562.8989 -3562.8989 -34.619436 -35.619292 -45.076721 -23.162294 -3562.8989 0 1327100 -3562.8989 -3562.8989 4.1327959 10.264481 -5.5201972 7.6541035 -3562.8989 0 1327200 -3562.8989 -3562.8989 2.219361 -2.2387821 4.2882341 4.608631 -3562.8989 0 1327300 -3562.8989 -3562.8989 -0.11007615 -0.10408036 -0.11293741 -0.11321068 -3562.8989 0 1327400 -3562.8989 -3562.8989 -0.0035001377 -0.0085637209 -0.0043310218 0.0023943297 -3562.8989 0 1327500 -3562.8989 -3562.8989 0.0011637896 0.00070119665 0.0014989036 0.0012912684 -3562.8989 0 1327600 -3562.8989 -3562.8989 -1.609341e-07 -1.3096525e-07 -2.6646385e-07 -8.5373188e-08 -3562.8989 0 1327604 -3562.8989 -3562.8989 1.251363e-06 1.9868629e-07 1.8177858e-06 1.737617e-06 -3562.8989 0 Loop time of 1.87187 on 1 procs for 784 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 = -3562.88485584 -3562.89887595 -3562.89887595 Force two-norm initial, final = 9.13703 3.27824e-09 Force max component initial, final = 8.45473 1.92415e-09 Final line search alpha, max atom move = 1 1.92415e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3913 | 1.3913 | 1.3913 | 0.0 | 74.33 Neigh | 0.21725 | 0.21725 | 0.21725 | 0.0 | 11.61 Comm | 0.079357 | 0.079357 | 0.079357 | 0.0 | 4.24 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.1827 | | | 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: 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 = 171 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327604 -3562.65 -3562.65 1266.1855 -576.31837 744.49094 3630.3838 -3562.65 0 1327700 -3562.6529 -3562.6529 -14.620129 -10.524096 -38.47487 5.1385777 -3562.6529 0 1327800 -3562.6529 -3562.6529 -0.93482689 0.39285414 -1.2283692 -1.9689656 -3562.6529 0 1327900 -3562.6529 -3562.6529 -0.88972303 2.0615836 -2.3690407 -2.361712 -3562.6529 0 1328000 -3562.6529 -3562.6529 -0.0017317118 0.0019083772 -0.012148575 0.0050450625 -3562.6529 0 1328100 -3562.6529 -3562.6529 1.084188e-05 5.7313042e-06 -0.003358515 0.0033853094 -3562.6529 0 1328200 -3562.6529 -3562.6529 -8.5329704e-05 -0.00011902198 -7.4711911e-05 -6.2255215e-05 -3562.6529 0 1328253 -3562.6529 -3562.6529 -2.2525231e-06 -2.0170724e-06 -1.0970221e-05 6.2297242e-06 -3562.6529 0 Loop time of 1.86929 on 1 procs for 649 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 = -3562.6500302 -3562.65293574 -3562.65293574 Force two-norm initial, final = 4.12501 1.61485e-08 Force max component initial, final = 3.84285 1.16128e-08 Final line search alpha, max atom move = 1 1.16128e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3671 | 1.3671 | 1.3671 | 0.0 | 73.13 Neigh | 0.26735 | 0.26735 | 0.26735 | 0.0 | 14.30 Comm | 0.072961 | 0.072961 | 0.072961 | 0.0 | 3.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.05 Other | | 0.1609 | | | 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: 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 = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328253 -3562.7101 -3562.7101 -270.35542 134.29519 -156.55399 -788.80747 -3562.7101 0 1328300 -3562.7102 -3562.7102 -10.556381 34.224597 -25.828313 -40.065428 -3562.7102 0 1328400 -3562.7102 -3562.7102 -3.6641618 -4.7046629 -3.4199891 -2.8678335 -3562.7102 0 1328500 -3562.7102 -3562.7102 0.43880969 -0.18059229 1.6372944 -0.14027304 -3562.7102 0 1328600 -3562.7102 -3562.7102 -0.28795495 -1.0593671 -0.12003288 0.31553512 -3562.7102 0 1328700 -3562.7102 -3562.7102 -0.14880129 -0.50263757 -0.14532148 0.20155519 -3562.7102 0 1328800 -3562.7102 -3562.7102 0.07767796 0.043431738 0.12045244 0.069149705 -3562.7102 0 1328900 -3562.7102 -3562.7102 -0.0018931561 0.036360656 -0.0046696734 -0.037370451 -3562.7102 0 1329000 -3562.7102 -3562.7102 0.028791699 -0.0086482431 0.025962219 0.069061121 -3562.7102 0 1329100 -3562.7102 -3562.7102 -0.00085210291 0.00029843447 0.00041228647 -0.0032670297 -3562.7102 0 1329200 -3562.7102 -3562.7102 4.0852728e-05 2.6353308e-05 0.00018358641 -8.7381538e-05 -3562.7102 0 1329223 -3562.7102 -3562.7102 2.6408365e-08 2.8471741e-06 2.318071e-06 -5.08602e-06 -3562.7102 0 Loop time of 2.16456 on 1 procs for 970 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 = -3562.71008003 -3562.71021627 -3562.71021627 Force two-norm initial, final = 0.895519 1.44271e-08 Force max component initial, final = 0.835019 5.38399e-09 Final line search alpha, max atom move = 1 5.38399e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7118 | 1.7118 | 1.7118 | 0.0 | 79.08 Neigh | 0.13313 | 0.13313 | 0.13313 | 0.0 | 6.15 Comm | 0.087405 | 0.087405 | 0.087405 | 0.0 | 4.04 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.06 Other | | 0.2307 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1329223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329223 -3563.0662 -3563.0662 -1795.5196 843.53108 -1059.9545 -5170.1352 -3563.0662 0 1329300 -3563.072 -3563.072 -56.993383 16.413336 -123.264 -64.129482 -3563.072 0 1329400 -3563.0721 -3563.0721 2.6519637 10.84453 -0.3333961 -2.555243 -3563.0721 0 1329500 -3563.0721 -3563.0721 -0.55750184 0.12732771 -0.70789531 -1.0919379 -3563.0721 0 1329600 -3563.0721 -3563.0721 -0.94125821 -0.93861329 -0.99410753 -0.89105382 -3563.0721 0 1329687 -3563.0721 -3563.0721 0.08172981 0.080524114 0.2756698 -0.11100448 -3563.0721 0 Loop time of 1.43666 on 1 procs for 464 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 = -3563.06616346 -3563.07207401 -3563.07207401 Force two-norm initial, final = 5.86884 0.000452029 Force max component initial, final = 5.47296 0.000291795 Final line search alpha, max atom move = 1 0.000291795 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97025 | 0.97025 | 0.97025 | 0.0 | 67.54 Neigh | 0.2593 | 0.2593 | 0.2593 | 0.0 | 18.05 Comm | 0.068475 | 0.068475 | 0.068475 | 0.0 | 4.77 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.04 Other | | 0.1379 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 176 Dangerous builds = 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 : 1329687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329687 -3563.7162 -3563.7162 -2982.853 1734.828 -1716.2018 -8967.1852 -3563.7162 0 1329700 -3563.732 -3563.732 -3.8897544 -437.95466 168.23484 258.05056 -3563.732 0 1329800 -3563.7351 -3563.7351 -223.90704 -400.27809 73.908768 -345.35181 -3563.7351 0 1329900 -3563.7353 -3563.7353 -93.306997 -100.74123 -90.35099 -88.828771 -3563.7353 0 1330000 -3563.7353 -3563.7353 -5.101779 -5.2163788 -3.1255592 -6.9633991 -3563.7353 0 1330100 -3563.7353 -3563.7353 -2.0048436 -0.057548858 -1.7548834 -4.2020986 -3563.7353 0 1330200 -3563.7353 -3563.7353 -0.60671354 -1.3436246 -0.79694813 0.32043211 -3563.7353 0 1330300 -3563.7353 -3563.7353 -0.00017898418 -0.28120596 -0.26160735 0.54227635 -3563.7353 0 1330400 -3563.7353 -3563.7353 -0.033154864 0.22492938 -0.093057039 -0.23133693 -3563.7353 0 1330500 -3563.7353 -3563.7353 0.010914354 0.0044057037 -0.0031101782 0.031447535 -3563.7353 0 1330600 -3563.7353 -3563.7353 0.015055459 0.015960082 0.0051283346 0.024077961 -3563.7353 0 1330700 -3563.7353 -3563.7353 0.00037108283 0.00035799564 0.00071665207 3.8600774e-05 -3563.7353 0 1330800 -3563.7353 -3563.7353 -2.3914834e-06 6.4938139e-06 -7.2597399e-06 -6.4085243e-06 -3563.7353 0 1330892 -3563.7353 -3563.7353 -3.1554021e-07 -4.5816536e-07 -1.1889917e-07 -3.6955611e-07 -3563.7353 0 Loop time of 2.7566 on 1 procs for 1205 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 = -3563.71623937 -3563.73531382 -3563.73531382 Force two-norm initial, final = 10.2303 6.53914e-10 Force max component initial, final = 9.49163 4.8488e-10 Final line search alpha, max atom move = 1 4.8488e-10 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0377 | 2.0377 | 2.0377 | 0.0 | 73.92 Neigh | 0.36958 | 0.36958 | 0.36958 | 0.0 | 13.41 Comm | 0.092103 | 0.092103 | 0.092103 | 0.0 | 3.34 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.05 Other | | 0.2555 | | | 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: 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 = 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 : 1330892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330892 -3564.6481 -3564.6481 -4442.8586 2262.5161 -2735.617 -12855.475 -3564.6481 0 1330900 -3564.6756 -3564.6756 2929.3989 2327.3509 6034.3082 426.53751 -3564.6756 0 1331000 -3564.6871 -3564.6871 -137.42726 54.671641 -318.45095 -148.50247 -3564.6871 0 1331100 -3564.6874 -3564.6874 0.87352349 -1.0269998 -0.84959438 4.4971646 -3564.6874 0 1331200 -3564.6874 -3564.6874 5.7449013 56.018946 -29.114779 -9.6694631 -3564.6874 0 1331300 -3564.6874 -3564.6874 -0.32685209 -1.9914817 -3.8085819 4.8195073 -3564.6874 0 1331400 -3564.6874 -3564.6874 -0.31094838 -1.0390547 -0.9285435 1.0347531 -3564.6874 0 1331500 -3564.6874 -3564.6874 -0.13181023 -0.067697023 0.013539828 -0.34127351 -3564.6874 0 1331600 -3564.6874 -3564.6874 0.033844375 0.066146964 0.0071065985 0.028279561 -3564.6874 0 1331636 -3564.6874 -3564.6874 -0.0049538512 0.37970513 -0.24319502 -0.15137166 -3564.6874 0 Loop time of 1.87731 on 1 procs for 744 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.64811921 -3564.68739473 -3564.68739473 Force two-norm initial, final = 14.6676 0.000504049 Force max component initial, final = 13.6054 0.000401756 Final line search alpha, max atom move = 1 0.000401756 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 64.04 Neigh | 0.44603 | 0.44603 | 0.44603 | 0.0 | 23.76 Comm | 0.071897 | 0.071897 | 0.071897 | 0.0 | 3.83 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.156 | | | 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: 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 = 290 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 : 1331636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331636 -3565.8377 -3565.8377 -5594.8345 2947.9809 -3612.988 -16119.496 -3565.8377 0 1331700 -3565.8989 -3565.8989 1075.028 2249.7192 702.26196 273.10284 -3565.8989 0 1331800 -3565.9006 -3565.9006 -62.741189 -19.843588 -129.9748 -38.405178 -3565.9006 0 1331900 -3565.9006 -3565.9006 10.037115 17.144439 15.128352 -2.1614468 -3565.9006 0 1332000 -3565.9006 -3565.9006 1.5925083 1.1651593 0.93274373 2.6796219 -3565.9006 0 1332100 -3565.9006 -3565.9006 -0.29462406 0.31476261 -0.56871521 -0.62991958 -3565.9006 0 1332200 -3565.9006 -3565.9006 -0.11118849 -0.20806577 -0.48416758 0.35866788 -3565.9006 0 1332300 -3565.9006 -3565.9006 -0.15621164 -0.05452763 0.08019637 -0.49430366 -3565.9006 0 1332400 -3565.9006 -3565.9006 0.011221748 0.017748782 0.0042985129 0.011617949 -3565.9006 0 1332500 -3565.9006 -3565.9006 0.00012596906 0.00020231479 3.585024e-05 0.00013974215 -3565.9006 0 1332547 -3565.9006 -3565.9006 -2.1756323e-07 8.5851392e-07 -1.0699288e-06 -4.4127484e-07 -3565.9006 0 Loop time of 2.49108 on 1 procs for 911 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 = -3565.83774346 -3565.90062257 -3565.90062257 Force two-norm initial, final = 18.4518 1.0133e-08 Force max component initial, final = 17.0564 2.08595e-09 Final line search alpha, max atom move = 1 2.08595e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8468 | 1.8468 | 1.8468 | 0.0 | 74.14 Neigh | 0.31378 | 0.31378 | 0.31378 | 0.0 | 12.60 Comm | 0.083999 | 0.083999 | 0.083999 | 0.0 | 3.37 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.04 Other | | 0.2451 | | | 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: 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 = 223 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 : 1332547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332547 -3567.2371 -3567.2371 -6412.4399 3500.37 -4404.1419 -18333.548 -3567.2371 0 1332600 -3567.3185 -3567.3185 -47.498703 57.234005 64.778702 -264.50882 -3567.3185 0 1332700 -3567.3221 -3567.3221 -39.952941 -56.623829 -45.802782 -17.432212 -3567.3221 0 1332800 -3567.3221 -3567.3221 -0.27788642 -14.319734 12.208865 1.2772105 -3567.3221 0 1332900 -3567.3221 -3567.3221 -11.910473 -44.358452 -11.852302 20.479335 -3567.3221 0 1333000 -3567.3221 -3567.3221 -0.50131225 3.7577678 -2.5030687 -2.7586358 -3567.3221 0 1333100 -3567.3221 -3567.3221 0.12644607 0.74601855 0.57025715 -0.9369375 -3567.3221 0 1333200 -3567.3221 -3567.3221 -0.05759801 -0.018257498 -0.053829663 -0.10070687 -3567.3221 0 1333300 -3567.3221 -3567.3221 -0.012757386 -0.0094695674 0.0013909975 -0.030193588 -3567.3221 0 1333400 -3567.3221 -3567.3221 -0.0014483127 -0.0013567963 -0.0020991043 -0.00088903738 -3567.3221 0 1333466 -3567.3221 -3567.3221 -0.00020413614 -0.00010438845 -0.00019174013 -0.00031627986 -3567.3221 0 Loop time of 2.14001 on 1 procs for 919 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 = -3567.23705438 -3567.32208991 -3567.32208991 Force two-norm initial, final = 21.103 5.54144e-07 Force max component initial, final = 19.3942 3.3459e-07 Final line search alpha, max atom move = 1 3.3459e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 67.97 Neigh | 0.39356 | 0.39356 | 0.39356 | 0.0 | 18.39 Comm | 0.074561 | 0.074561 | 0.074561 | 0.0 | 3.48 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.04 Other | | 0.2162 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 210 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333466 -3568.7547 -3568.7547 -6797.5541 4255.4076 -5078.1136 -19569.956 -3568.7547 0 1333500 -3568.8458 -3568.8458 907.44947 1108.0004 1648.5534 -34.205378 -3568.8458 0 1333600 -3568.8514 -3568.8514 -37.960208 -299.32467 24.921106 160.52294 -3568.8514 0 1333700 -3568.8517 -3568.8517 -19.959312 13.054037 -25.557808 -47.374165 -3568.8517 0 1333800 -3568.8518 -3568.8518 -6.9863068 -11.584828 0.64574314 -10.019836 -3568.8518 0 1333900 -3568.8518 -3568.8518 -8.8400708 4.0975677 -7.494215 -23.123565 -3568.8518 0 1334000 -3568.8518 -3568.8518 6.9717107 3.163345 8.8038647 8.9479225 -3568.8518 0 1334100 -3568.8518 -3568.8518 -0.20491971 0.60476778 -0.44776324 -0.77176368 -3568.8518 0 1334200 -3568.8518 -3568.8518 -0.021282123 -0.15006651 0.31105168 -0.22483153 -3568.8518 0 1334300 -3568.8518 -3568.8518 -5.8125789e-05 0.0012087693 5.5607486e-05 -0.0014387542 -3568.8518 0 1334400 -3568.8518 -3568.8518 4.2089668e-07 -8.8898181e-07 5.0160075e-07 1.6500711e-06 -3568.8518 0 1334451 -3568.8518 -3568.8518 3.8067289e-07 4.8459042e-07 3.3927616e-07 3.1815207e-07 -3568.8518 0 Loop time of 1.9501 on 1 procs for 985 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 = -3568.75470564 -3568.85177063 -3568.85177063 Force two-norm initial, final = 22.7135 7.29774e-10 Force max component initial, final = 20.696 5.12247e-10 Final line search alpha, max atom move = 1 5.12247e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 69.95 Neigh | 0.36263 | 0.36263 | 0.36263 | 0.0 | 18.60 Comm | 0.072602 | 0.072602 | 0.072602 | 0.0 | 3.72 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.05 Other | | 0.1495 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 322 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 : 1334451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334451 -3570.2258 -3570.2258 -6304.7123 4996.6256 -5615.2271 -18295.536 -3570.2258 0 1334500 -3570.3107 -3570.3107 -842.4448 -1423.7811 1302.237 -2405.7903 -3570.3107 0 1334600 -3570.3139 -3570.3139 4.8740156 -4.1524259 33.840929 -15.066456 -3570.3139 0 1334700 -3570.3141 -3570.3141 10.989349 60.714841 18.389383 -46.136176 -3570.3141 0 1334800 -3570.3141 -3570.3141 -24.786151 -39.560854 -23.846368 -10.951231 -3570.3141 0 1334900 -3570.3141 -3570.3141 -4.3292599 -2.1867694 -5.4769721 -5.3240381 -3570.3141 0 1335000 -3570.3141 -3570.3141 -1.6064015 -2.8095165 -1.1003574 -0.90933042 -3570.3141 0 1335100 -3570.3141 -3570.3141 -0.15645746 -0.23477967 -0.13147393 -0.10311878 -3570.3141 0 1335200 -3570.3141 -3570.3141 0.036997112 0.32572022 -0.106505 -0.10822388 -3570.3141 0 1335300 -3570.3141 -3570.3141 0.0051592739 0.0061188797 0.0088266462 0.00053229585 -3570.3141 0 1335400 -3570.3141 -3570.3141 0.0021038675 -0.0011182071 0.0044817144 0.0029480951 -3570.3141 0 1335500 -3570.3141 -3570.3141 7.2111795e-06 1.6744737e-05 1.822609e-06 3.0661925e-06 -3570.3141 0 1335577 -3570.3141 -3570.3141 -1.8074108e-07 5.3985882e-06 9.1478497e-07 -6.8555964e-06 -3570.3141 0 Loop time of 2.114 on 1 procs for 1126 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 = -3570.22579854 -3570.31410025 -3570.31410025 Force two-norm initial, final = 21.7363 9.36046e-09 Force max component initial, final = 19.3423 7.24833e-09 Final line search alpha, max atom move = 1 7.24833e-09 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.481 | 1.481 | 1.481 | 0.0 | 70.06 Neigh | 0.34299 | 0.34299 | 0.34299 | 0.0 | 16.22 Comm | 0.080979 | 0.080979 | 0.080979 | 0.0 | 3.83 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.06 Other | | 0.2076 | | | 9.82 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: 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 = 310 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335577 -3571.3966 -3571.3966 -5024.5496 5403.885 -5953.0657 -14524.468 -3571.3966 0 1335600 -3571.4453 -3571.4453 1042.9284 4770.8018 -652.51525 -989.5015 -3571.4453 0 1335700 -3571.4513 -3571.4513 203.18082 111.88818 365.96397 131.6903 -3571.4513 0 1335800 -3571.4514 -3571.4514 -97.378601 -163.42973 6.0533786 -134.75945 -3571.4514 0 1335900 -3571.4514 -3571.4514 5.1703204 -24.526561 34.10782 5.9297029 -3571.4514 0 1336000 -3571.4514 -3571.4514 -0.079487755 -0.98042565 -1.225144 1.9671063 -3571.4514 0 1336100 -3571.4514 -3571.4514 -1.3013847 -1.7317767 -0.50783577 -1.6645416 -3571.4514 0 1336200 -3571.4514 -3571.4514 -0.38364464 0.030341758 -0.12221196 -1.0590637 -3571.4514 0 1336300 -3571.4514 -3571.4514 0.8997024 1.2456394 0.552592 0.9008758 -3571.4514 0 1336400 -3571.4514 -3571.4514 0.12721404 0.10730806 0.3253324 -0.050998332 -3571.4514 0 1336500 -3571.4514 -3571.4514 0.061773057 0.059851025 0.084005851 0.041462294 -3571.4514 0 1336600 -3571.4514 -3571.4514 0.015183984 0.0084594807 0.0095508588 0.027541611 -3571.4514 0 1336700 -3571.4514 -3571.4514 0.013239 0.036033178 -0.022309647 0.025993468 -3571.4514 0 1336800 -3571.4514 -3571.4514 0.00065185815 -0.0026694152 0.0029890785 0.0016359111 -3571.4514 0 1336900 -3571.4514 -3571.4514 6.8237896e-05 -0.0018268629 0.0012344551 0.00079712151 -3571.4514 0 1337000 -3571.4514 -3571.4514 5.9918429e-06 5.8582435e-05 9.1677288e-05 -0.00013228419 -3571.4514 0 1337100 -3571.4514 -3571.4514 -3.6391305e-08 -3.7863215e-08 -3.4902778e-08 -3.6407923e-08 -3571.4514 0 1337106 -3571.4514 -3571.4514 -9.3661038e-08 -2.6282933e-07 -1.2942283e-08 -5.2114972e-09 -3571.4514 0 Loop time of 3.44444 on 1 procs for 1529 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 = -3571.39662844 -3571.4514161 -3571.4514161 Force two-norm initial, final = 18.161 2.92253e-10 Force max component initial, final = 15.3512 2.77675e-10 Final line search alpha, max atom move = 1 2.77675e-10 Iterations, force evaluations = 1529 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.647 | 2.647 | 2.647 | 0.0 | 76.85 Neigh | 0.31001 | 0.31001 | 0.31001 | 0.0 | 9.00 Comm | 0.16402 | 0.16402 | 0.16402 | 0.0 | 4.76 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.05 Other | | 0.3214 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1337106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337106 -3571.937 -3571.937 -2171.8752 5814.0655 -5721.8568 -6607.8342 -3571.937 0 1337200 -3571.9489 -3571.9489 -309.75185 -295.55832 -342.28286 -291.41437 -3571.9489 0 1337300 -3571.949 -3571.949 -7.1159865 -16.25154 0.29867607 -5.3950958 -3571.949 0 1337400 -3571.949 -3571.949 1.0213202 4.0378594 3.6115418 -4.5854408 -3571.949 0 1337500 -3571.949 -3571.949 0.578323 0.94175883 0.21535971 0.57785044 -3571.949 0 1337600 -3571.949 -3571.949 -0.73130769 2.2146649 -1.8586337 -2.5499543 -3571.949 0 1337700 -3571.949 -3571.949 -0.024712663 -0.10086113 0.015887899 0.010835237 -3571.949 0 1337800 -3571.949 -3571.949 -0.096050564 -0.010782741 -0.17042623 -0.10694272 -3571.949 0 1337900 -3571.949 -3571.949 -0.00011161591 -0.002019428 0.0022369213 -0.00055234099 -3571.949 0 1338000 -3571.949 -3571.949 8.9473708e-07 1.0358713e-06 6.9126548e-07 9.5707447e-07 -3571.949 0 1338035 -3571.949 -3571.949 -3.4306871e-07 -3.8164479e-08 -5.0967809e-07 -4.8136355e-07 -3571.949 0 Loop time of 2.58381 on 1 procs for 929 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 = -3571.93695072 -3571.94903662 -3571.94903662 Force two-norm initial, final = 11.2991 1.15123e-09 Force max component initial, final = 6.98251 5.38616e-10 Final line search alpha, max atom move = 1 5.38616e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8164 | 1.8164 | 1.8164 | 0.0 | 70.30 Neigh | 0.44648 | 0.44648 | 0.44648 | 0.0 | 17.28 Comm | 0.082264 | 0.082264 | 0.082264 | 0.0 | 3.18 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.04 Other | | 0.2373 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 214 Dangerous builds = 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 : 1338035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338035 -3571.5467 -3571.5467 1949.5513 5763.6105 -4922.9468 5007.99 -3571.5467 0 1338100 -3571.5533 -3571.5533 50.858689 95.505753 22.744488 34.325827 -3571.5533 0 1338200 -3571.5534 -3571.5534 -19.457504 -26.397288 -20.041098 -11.934127 -3571.5534 0 1338300 -3571.5534 -3571.5534 0.55307934 -4.2766305 7.5146603 -1.5787919 -3571.5534 0 1338400 -3571.5534 -3571.5534 0.57350156 0.34010941 0.98463815 0.39575713 -3571.5534 0 1338500 -3571.5534 -3571.5534 -0.01775468 -0.031507438 -0.01740431 -0.0043522919 -3571.5534 0 1338600 -3571.5534 -3571.5534 -6.0095449e-05 -0.001945407 0.00085443292 0.00091068774 -3571.5534 0 1338700 -3571.5534 -3571.5534 -8.3190211e-06 -1.6045445e-05 -1.0164271e-06 -7.8951909e-06 -3571.5534 0 1338800 -3571.5534 -3571.5534 5.2768399e-07 6.2860813e-07 4.7475814e-07 4.7968569e-07 -3571.5534 0 1338900 -3571.5534 -3571.5534 7.936086e-08 1.0046677e-07 1.3003105e-07 7.5847652e-09 -3571.5534 0 1338939 -3571.5534 -3571.5534 -8.7619522e-08 -2.0530943e-07 -1.0270969e-07 4.5160557e-08 -3571.5534 0 Loop time of 1.83243 on 1 procs for 904 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 = -3571.54668721 -3571.55339799 -3571.55339799 Force two-norm initial, final = 9.73641 2.5288e-10 Force max component initial, final = 6.08988 2.16919e-10 Final line search alpha, max atom move = 1 2.16919e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 73.96 Neigh | 0.18808 | 0.18808 | 0.18808 | 0.0 | 10.26 Comm | 0.072662 | 0.072662 | 0.072662 | 0.0 | 3.97 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.2153 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 182 Dangerous builds = 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 : 1338939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338939 -3570.1413 -3570.1413 6608.9693 5110.0152 -3647.1916 18364.084 -3570.1413 0 1339000 -3570.2162 -3570.2162 275.40387 377.66853 194.82903 253.71406 -3570.2162 0 1339100 -3570.2177 -3570.2177 -19.13476 -20.213842 -20.168207 -17.022231 -3570.2177 0 1339200 -3570.2178 -3570.2178 -59.641948 -92.51725 -76.891762 -9.5168318 -3570.2178 0 1339300 -3570.2178 -3570.2178 -8.8579895 -21.11307 -10.376973 4.9160746 -3570.2178 0 1339400 -3570.2178 -3570.2178 0.66523504 1.0253266 0.3870054 0.58337309 -3570.2178 0 1339500 -3570.2178 -3570.2178 -0.056026611 0.21153479 -0.52102055 0.14140593 -3570.2178 0 1339600 -3570.2178 -3570.2178 -0.2530436 0.31754012 -0.54384337 -0.53282755 -3570.2178 0 1339700 -3570.2178 -3570.2178 0.0025989862 0.0011372339 -0.0019342069 0.0085939317 -3570.2178 0 1339800 -3570.2178 -3570.2178 0.00045769453 0.00056424019 0.00011061194 0.00069823145 -3570.2178 0 1339900 -3570.2178 -3570.2178 -0.00016171526 -0.00022642813 -8.350635e-05 -0.00017521129 -3570.2178 0 1340000 -3570.2178 -3570.2178 7.7975256e-07 2.4060268e-07 8.5976599e-07 1.238889e-06 -3570.2178 0 1340100 -3570.2178 -3570.2178 -4.4524822e-08 -3.8625971e-08 -7.71137e-08 -1.7834793e-08 -3570.2178 0 1340111 -3570.2178 -3570.2178 9.846738e-08 8.5839016e-08 1.4635834e-08 1.9492729e-07 -3570.2178 0 Loop time of 2.69172 on 1 procs for 1172 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 = -3570.14126165 -3570.217792 -3570.217792 Force two-norm initial, final = 21.358 2.34934e-10 Force max component initial, final = 19.4051 2.05964e-10 Final line search alpha, max atom move = 1 2.05964e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0111 | 2.0111 | 2.0111 | 0.0 | 74.71 Neigh | 0.36469 | 0.36469 | 0.36469 | 0.0 | 13.55 Comm | 0.093008 | 0.093008 | 0.093008 | 0.0 | 3.46 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.05 Other | | 0.2214 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1340111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340111 -3567.9468 -3567.9468 10714.065 4015.1189 -2188.0343 30315.111 -3567.9468 0 1340200 -3568.1404 -3568.1404 2464.0073 2262.1037 2971.364 2158.5541 -3568.1404 0 1340300 -3568.142 -3568.142 -6.997172 -10.25779 -19.016548 8.2828227 -3568.142 0 1340400 -3568.142 -3568.142 43.859828 103.26577 34.345135 -6.0314195 -3568.142 0 1340500 -3568.142 -3568.142 -10.291283 -32.980227 -7.1656495 9.2720273 -3568.142 0 1340600 -3568.142 -3568.142 3.1024857 2.4913524 3.0819007 3.734204 -3568.142 0 1340700 -3568.142 -3568.142 -1.3946899 2.9687325 -2.5719262 -4.5808759 -3568.142 0 1340800 -3568.142 -3568.142 0.28415047 0.36751633 0.43076 0.054175102 -3568.142 0 1340900 -3568.142 -3568.142 0.0009210503 -0.026407866 0.0041691486 0.025001868 -3568.142 0 1341000 -3568.142 -3568.142 2.2468407e-05 -6.446377e-05 3.0255445e-05 0.00010161355 -3568.142 0 1341100 -3568.142 -3568.142 4.5966659e-05 5.6351241e-05 1.3742793e-05 6.7805941e-05 -3568.142 0 1341185 -3568.142 -3568.142 3.2514941e-06 3.6751083e-06 4.0353174e-06 2.0440565e-06 -3568.142 0 Loop time of 2.79204 on 1 procs for 1074 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 = -3567.94681743 -3568.14202918 -3568.14202918 Force two-norm initial, final = 33.8372 6.18151e-09 Force max component initial, final = 32.0416 4.26699e-09 Final line search alpha, max atom move = 1 4.26699e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8101 | 1.8101 | 1.8101 | 0.0 | 64.83 Neigh | 0.64976 | 0.64976 | 0.64976 | 0.0 | 23.27 Comm | 0.091713 | 0.091713 | 0.091713 | 0.0 | 3.28 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.04 Other | | 0.239 | | | 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 = 334 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341185 -3565.3581 -3565.3581 13097.866 2252.3386 -1163.7574 38205.018 -3565.3581 0 1341200 -3565.6058 -3565.6058 -5415.735 -14654.633 8498.7968 -10091.369 -3565.6058 0 1341300 -3565.6487 -3565.6487 106.03323 137.12119 870.28919 -689.31069 -3565.6487 0 1341400 -3565.6519 -3565.6519 19.669381 -16.796061 47.61799 28.186213 -3565.6519 0 1341500 -3565.652 -3565.652 -30.996767 9.151829 -70.807158 -31.334971 -3565.652 0 1341600 -3565.652 -3565.652 -1.4002542 1.6278179 1.0519607 -6.8805412 -3565.652 0 1341700 -3565.652 -3565.652 1.081699 9.7333826 -1.5180476 -4.9702381 -3565.652 0 1341800 -3565.652 -3565.652 -0.29608281 -0.62194098 -0.48921734 0.22290988 -3565.652 0 1341900 -3565.652 -3565.652 -0.02297777 0.06989639 -0.073019111 -0.065810588 -3565.652 0 1342000 -3565.652 -3565.652 0.056807345 -0.012681297 0.050047902 0.13305543 -3565.652 0 1342100 -3565.652 -3565.652 0.044965798 0.082073891 0.037107782 0.015715721 -3565.652 0 1342200 -3565.652 -3565.652 0.034293816 0.011514183 0.051193641 0.040173623 -3565.652 0 1342300 -3565.652 -3565.652 -0.0065838497 -0.0070243277 -0.0058429879 -0.0068842334 -3565.652 0 1342400 -3565.652 -3565.652 -6.0371973e-07 1.6932527e-05 3.0261584e-05 -4.9005271e-05 -3565.652 0 1342500 -3565.652 -3565.652 -2.75591e-06 -3.625263e-06 -2.3144847e-06 -2.3279822e-06 -3565.652 0 1342536 -3565.652 -3565.652 1.8858441e-06 2.6217934e-06 1.9798747e-06 1.0558643e-06 -3565.652 0 Loop time of 3.24479 on 1 procs for 1351 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 = -3565.35809691 -3565.65198488 -3565.65198488 Force two-norm initial, final = 42.2562 3.66437e-09 Force max component initial, final = 40.3971 2.77392e-09 Final line search alpha, max atom move = 1 2.77392e-09 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 70.98 Neigh | 0.4572 | 0.4572 | 0.4572 | 0.0 | 14.09 Comm | 0.095025 | 0.095025 | 0.095025 | 0.0 | 2.93 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0085566 | 0.0085566 | 0.0085566 | 0.0 | 0.26 Other | | 0.3804 | | | 11.72 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: 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 = 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 : 1342536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342536 -3562.7163 -3562.7163 13887.979 670.2878 -204.72783 41198.378 -3562.7163 0 1342600 -3563.0435 -3563.0435 -142.65536 -383.48331 232.99381 -277.47658 -3563.0435 0 1342700 -3563.0495 -3563.0495 -44.709621 -78.469953 -91.769892 36.110982 -3563.0495 0 1342800 -3563.0496 -3563.0496 -59.854824 135.34751 -123.47498 -191.437 -3563.0496 0 1342900 -3563.0496 -3563.0496 9.8133648 16.712609 -5.2053509 17.932836 -3563.0496 0 1343000 -3563.0496 -3563.0496 5.6790262 6.2644956 5.4845299 5.2880531 -3563.0496 0 1343100 -3563.0496 -3563.0496 -0.41968795 -0.40604331 -0.21262274 -0.64039779 -3563.0496 0 1343200 -3563.0496 -3563.0496 0.33622005 0.14191533 0.14577329 0.72097154 -3563.0496 0 1343300 -3563.0496 -3563.0496 0.029905948 0.041425937 0.02844207 0.019849836 -3563.0496 0 1343400 -3563.0496 -3563.0496 -1.3377717e-05 0.00010576633 -0.00013537409 -1.0525382e-05 -3563.0496 0 1343500 -3563.0496 -3563.0496 -2.9888036e-07 -1.2694113e-06 4.9844818e-07 -1.2567793e-07 -3563.0496 0 1343559 -3563.0496 -3563.0496 -4.5053767e-07 -8.1654718e-07 -7.4569091e-07 2.1062509e-07 -3563.0496 0 Loop time of 2.30175 on 1 procs for 1023 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 = -3562.71632133 -3563.04959661 -3563.04959661 Force two-norm initial, final = 45.4704 1.2117e-09 Force max component initial, final = 43.5841 8.64413e-10 Final line search alpha, max atom move = 1 8.64413e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6182 | 1.6182 | 1.6182 | 0.0 | 70.31 Neigh | 0.37463 | 0.37463 | 0.37463 | 0.0 | 16.28 Comm | 0.074008 | 0.074008 | 0.074008 | 0.0 | 3.22 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.05 Other | | 0.2334 | | | 10.14 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: 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 = 263 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 : 1343559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343559 -3560.2258 -3560.2258 13546.702 -466.57031 288.28869 40818.388 -3560.2258 0 1343600 -3560.5325 -3560.5325 462.0989 68.662178 1076.9689 240.66558 -3560.5325 0 1343700 -3560.546 -3560.546 -66.548942 -103.81684 -140.92961 45.099622 -3560.546 0 1343800 -3560.5463 -3560.5463 18.224743 35.145892 43.595986 -24.06765 -3560.5463 0 1343900 -3560.5464 -3560.5464 0.61447678 -7.5141871 8.9990177 0.35859973 -3560.5464 0 1344000 -3560.5464 -3560.5464 -1.1885174 -2.9528867 1.9936285 -2.6062942 -3560.5464 0 1344100 -3560.5464 -3560.5464 -1.0440395 -3.9586863 0.10511669 0.72145117 -3560.5464 0 1344200 -3560.5464 -3560.5464 0.018806253 -0.064578054 0.45956758 -0.33857077 -3560.5464 0 1344265 -3560.5464 -3560.5464 -0.10717811 -0.0094348761 0.17770937 -0.48980883 -3560.5464 0 Loop time of 1.66517 on 1 procs for 706 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 = -3560.22578087 -3560.54635529 -3560.54635529 Force two-norm initial, final = 45.0172 0.000553771 Force max component initial, final = 43.2059 0.000518431 Final line search alpha, max atom move = 1 0.000518431 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.086 | 1.086 | 1.086 | 0.0 | 65.22 Neigh | 0.3534 | 0.3534 | 0.3534 | 0.0 | 21.22 Comm | 0.061365 | 0.061365 | 0.061365 | 0.0 | 3.69 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Other | | 0.1635 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1344265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344265 -3557.983 -3557.983 12504.232 -1268.7627 551.05018 38230.409 -3557.983 0 1344300 -3558.2444 -3558.2444 245.48129 -488.50924 251.73336 973.21974 -3558.2444 0 1344400 -3558.2606 -3558.2606 150.44336 82.480103 44.025055 324.82493 -3558.2606 0 1344500 -3558.2608 -3558.2608 16.890999 48.586612 10.328737 -8.2423525 -3558.2608 0 1344600 -3558.2608 -3558.2608 0.85970477 0.46872352 -0.49328685 2.6036776 -3558.2608 0 1344700 -3558.2608 -3558.2608 0.6218397 1.5006931 -2.6005121 2.9653381 -3558.2608 0 1344800 -3558.2608 -3558.2608 -0.37176486 -0.072834167 -0.85546188 -0.18699853 -3558.2608 0 1344900 -3558.2608 -3558.2608 -0.0070823951 -0.032978956 -0.0031871372 0.014918908 -3558.2608 0 1345000 -3558.2608 -3558.2608 -0.017587663 -0.0081029554 -0.026193571 -0.018466462 -3558.2608 0 1345100 -3558.2608 -3558.2608 1.6894662e-06 -1.2328585e-05 1.1567169e-05 5.8298141e-06 -3558.2608 0 1345137 -3558.2608 -3558.2608 -1.0188779e-07 -1.7258587e-08 -2.9731542e-07 8.9106293e-09 -3558.2608 0 Loop time of 1.85617 on 1 procs for 872 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 = -3557.98296382 -3558.26080218 -3558.26080218 Force two-norm initial, final = 42.1465 8.05189e-10 Force max component initial, final = 40.4891 3.15033e-10 Final line search alpha, max atom move = 1 3.15033e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 67.96 Neigh | 0.35693 | 0.35693 | 0.35693 | 0.0 | 19.23 Comm | 0.074245 | 0.074245 | 0.074245 | 0.0 | 4.00 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.06 Other | | 0.1622 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 303 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 : 1345137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345137 -3558.876 -3558.876 -2990.2541 -697.72771 986.35036 -9259.3849 -3558.876 0 1345200 -3558.8954 -3558.8954 -276.26688 199.41259 -811.94408 -216.26915 -3558.8954 0 1345300 -3558.8959 -3558.8959 -5.0458101 -7.6026559 -1.620148 -5.9146263 -3558.8959 0 1345400 -3558.8959 -3558.8959 0.53217807 -0.41041518 -1.4360453 3.4429947 -3558.8959 0 1345500 -3558.8959 -3558.8959 -0.39918822 7.8095124 -8.5756505 -0.43142647 -3558.8959 0 1345600 -3558.8959 -3558.8959 -0.069337787 0.4285533 -0.42175894 -0.21480772 -3558.8959 0 1345700 -3558.8959 -3558.8959 0.060316193 0.082751264 0.060417571 0.037779745 -3558.8959 0 1345800 -3558.8959 -3558.8959 0.0093103625 -0.016808724 -0.0037493662 0.048489178 -3558.8959 0 1345900 -3558.8959 -3558.8959 0.016049135 0.018015165 0.018152168 0.011980071 -3558.8959 0 1346000 -3558.8959 -3558.8959 -0.0071701417 0.017491166 0.01777194 -0.056773531 -3558.8959 0 1346100 -3558.8959 -3558.8959 -0.00015988738 -0.00041811219 1.0273484e-05 -7.1823422e-05 -3558.8959 0 1346111 -3558.8959 -3558.8959 1.2220489e-06 -4.5535817e-05 5.5409309e-05 -6.2073457e-06 -3558.8959 0 Loop time of 1.91517 on 1 procs for 974 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 = -3558.87601477 -3558.89588922 -3558.89588922 Force two-norm initial, final = 10.2885 1.02259e-07 Force max component initial, final = 9.81176 5.87048e-08 Final line search alpha, max atom move = 1 5.87048e-08 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.411 | 1.411 | 1.411 | 0.0 | 73.68 Neigh | 0.23227 | 0.23227 | 0.23227 | 0.0 | 12.13 Comm | 0.087642 | 0.087642 | 0.087642 | 0.0 | 4.58 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.06 Other | | 0.1828 | | | 9.55 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: 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 = 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 : 1346111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346111 -3556.6716 -3556.6716 11092.533 -1652.7187 845.25287 34085.066 -3556.6716 0 1346200 -3556.8887 -3556.8887 1078.3568 1393.1759 -939.74575 2781.6403 -3556.8887 0 1346300 -3556.8907 -3556.8907 21.019149 18.851571 30.951453 13.254425 -3556.8907 0 1346400 -3556.8908 -3556.8908 11.198975 56.838454 -10.889562 -12.351967 -3556.8908 0 1346500 -3556.8908 -3556.8908 -10.505834 2.2044772 -24.907081 -8.8148993 -3556.8908 0 1346600 -3556.8908 -3556.8908 1.0596184 1.304676 1.1921408 0.68203844 -3556.8908 0 1346700 -3556.8908 -3556.8908 -1.4263751 -1.2848266 -1.201188 -1.7931106 -3556.8908 0 1346800 -3556.8908 -3556.8908 0.021790264 -0.06426247 0.033606401 0.09602686 -3556.8908 0 1346827 -3556.8908 -3556.8908 0.00026836343 0.00055912502 -8.7668044e-05 0.0003336333 -3556.8908 0 Loop time of 1.59808 on 1 procs for 716 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 = -3556.67159414 -3556.89077917 -3556.89077917 Force two-norm initial, final = 37.5721 9.35077e-06 Force max component initial, final = 36.1129 1.86079e-06 Final line search alpha, max atom move = 1 1.86079e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 64.10 Neigh | 0.35763 | 0.35763 | 0.35763 | 0.0 | 22.38 Comm | 0.060817 | 0.060817 | 0.060817 | 0.0 | 3.81 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1541 | | | 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: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 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 : 1346827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346827 -3555.0104 -3555.0104 9312.9611 -2054.338 825.49907 29167.722 -3555.0104 0 1346900 -3555.1714 -3555.1714 -14.890954 -18.908395 -81.771505 56.007039 -3555.1714 0 1347000 -3555.1744 -3555.1744 244.42241 179.50203 270.77789 282.98732 -3555.1744 0 1347100 -3555.1745 -3555.1745 -93.178614 -49.591902 -3.7173293 -226.22661 -3555.1745 0 1347200 -3555.1745 -3555.1745 -0.76398251 -4.0646166 11.699541 -9.9268717 -3555.1745 0 1347300 -3555.1745 -3555.1745 -8.1344467 -8.7500735 -5.4814598 -10.171807 -3555.1745 0 1347400 -3555.1745 -3555.1745 0.2295367 1.1562318 -0.67380968 0.20618794 -3555.1745 0 1347500 -3555.1745 -3555.1745 0.13063815 0.40664549 0.39506877 -0.40979982 -3555.1745 0 1347600 -3555.1745 -3555.1745 -0.0040883285 -0.07823254 0.10578962 -0.039822064 -3555.1745 0 1347700 -3555.1745 -3555.1745 -0.010320731 0.0064147042 0.010631822 -0.048008719 -3555.1745 0 1347800 -3555.1745 -3555.1745 -0.00013399106 -0.00055298708 -0.00030420851 0.0004552224 -3555.1745 0 1347900 -3555.1745 -3555.1745 -1.5693764e-05 0.0019980531 -0.0020384184 -6.7159793e-06 -3555.1745 0 1348000 -3555.1745 -3555.1745 2.0023939e-08 2.6819085e-08 2.4576445e-08 8.6762881e-09 -3555.1745 0 1348073 -3555.1745 -3555.1745 -8.7801525e-10 -2.2878912e-08 1.5707093e-08 4.5377729e-09 -3555.1745 0 Loop time of 2.89073 on 1 procs for 1246 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 = -3555.01037573 -3555.17445848 -3555.17445848 Force two-norm initial, final = 32.207 3.94863e-11 Force max component initial, final = 30.9182 2.42638e-11 Final line search alpha, max atom move = 1 2.42638e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0286 | 2.0286 | 2.0286 | 0.0 | 70.18 Neigh | 0.48839 | 0.48839 | 0.48839 | 0.0 | 16.90 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 3.90 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.05 Other | | 0.2593 | | | 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: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348073 -3553.6337 -3553.6337 7633.1907 -2026.3191 615.64989 24310.241 -3553.6337 0 1348100 -3553.7408 -3553.7408 -1795.364 -1096.6398 -2977.3539 -1312.0983 -3553.7408 0 1348200 -3553.7492 -3553.7492 13.608268 -19.825293 49.270691 11.379406 -3553.7492 0 1348300 -3553.7493 -3553.7493 1.7064715 9.5780609 -0.30068416 -4.1579624 -3553.7493 0 1348400 -3553.7494 -3553.7494 10.051491 14.662588 -2.1244777 17.616363 -3553.7494 0 1348500 -3553.7494 -3553.7494 -2.0816788 2.2505789 -6.5201433 -1.9754721 -3553.7494 0 1348600 -3553.7494 -3553.7494 0.59899498 0.28532039 0.64035285 0.8713117 -3553.7494 0 1348681 -3553.7494 -3553.7494 -0.37647462 -0.4828623 -0.011996993 -0.63456455 -3553.7494 0 Loop time of 1.50243 on 1 procs for 608 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 = -3553.6336675 -3553.74935523 -3553.74935523 Force two-norm initial, final = 26.8618 0.00113848 Force max component initial, final = 25.7803 0.000672933 Final line search alpha, max atom move = 1 0.000672933 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98037 | 0.98037 | 0.98037 | 0.0 | 65.25 Neigh | 0.35212 | 0.35212 | 0.35212 | 0.0 | 23.44 Comm | 0.05711 | 0.05711 | 0.05711 | 0.0 | 3.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.112 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 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 : 1348681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348681 -3552.5355 -3552.5355 6082.5233 -1778.6556 554.81149 19471.414 -3552.5355 0 1348700 -3552.6006 -3552.6006 751.69768 987.13068 1008.9344 259.028 -3552.6006 0 1348800 -3552.6103 -3552.6103 -5.6919173 127.73841 -299.28898 154.47482 -3552.6103 0 1348900 -3552.6105 -3552.6105 13.211132 46.19801 -22.904052 16.339437 -3552.6105 0 1349000 -3552.6105 -3552.6105 11.640009 46.057778 9.4768385 -20.614588 -3552.6105 0 1349100 -3552.6105 -3552.6105 2.0387596 -1.0157725 1.6657396 5.4663116 -3552.6105 0 1349200 -3552.6105 -3552.6105 0.34186719 0.46575709 -0.008755761 0.56860024 -3552.6105 0 1349300 -3552.6105 -3552.6105 0.0084110512 0.056253309 -0.0042359563 -0.026784199 -3552.6105 0 1349400 -3552.6105 -3552.6105 0.00047332541 0.00085179723 0.00013435339 0.00043382561 -3552.6105 0 1349500 -3552.6105 -3552.6105 -2.3169426e-07 -1.1375571e-06 4.8610384e-08 3.9386397e-07 -3552.6105 0 1349564 -3552.6105 -3552.6105 -1.2480191e-07 -7.836848e-08 -7.4091608e-08 -2.2194564e-07 -3552.6105 0 Loop time of 2.14113 on 1 procs for 883 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 = -3552.53547834 -3552.61053758 -3552.61053758 Force two-norm initial, final = 21.5272 2.77242e-10 Force max component initial, final = 20.6564 2.35453e-10 Final line search alpha, max atom move = 1 2.35453e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 67.36 Neigh | 0.4684 | 0.4684 | 0.4684 | 0.0 | 21.88 Comm | 0.063597 | 0.063597 | 0.063597 | 0.0 | 2.97 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.04 Other | | 0.1658 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 256 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349564 -3551.7047 -3551.7047 4641.6417 -1370.8531 488.2137 14807.565 -3551.7047 0 1349600 -3551.7458 -3551.7458 -389.03513 -1312.4735 1763.428 -1618.0599 -3551.7458 0 1349700 -3551.7483 -3551.7483 -614.97711 -1011.3993 -150.00189 -683.53015 -3551.7483 0 1349800 -3551.7485 -3551.7485 5.5464733 7.3732543 3.9963162 5.2698493 -3551.7485 0 1349900 -3551.7485 -3551.7485 -7.9236393 -1.4060616 -11.200732 -11.164124 -3551.7485 0 1350000 -3551.7485 -3551.7485 -8.1523265 -4.9194413 1.309959 -20.847497 -3551.7485 0 1350100 -3551.7485 -3551.7485 0.020720222 -0.054582623 0.24853852 -0.13179524 -3551.7485 0 1350200 -3551.7485 -3551.7485 0.088371597 -0.16405343 0.35159234 0.077575879 -3551.7485 0 1350300 -3551.7485 -3551.7485 -0.022860365 -0.021196396 -0.018161976 -0.029222724 -3551.7485 0 1350400 -3551.7485 -3551.7485 -2.6057395e-05 -2.5156195e-05 -2.6854261e-05 -2.616173e-05 -3551.7485 0 1350417 -3551.7485 -3551.7485 5.290468e-08 8.635283e-07 8.6541105e-07 -1.5702253e-06 -3551.7485 0 Loop time of 1.71521 on 1 procs for 853 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 = -3551.70473542 -3551.74848374 -3551.74848374 Force two-norm initial, final = 16.3671 3.26946e-09 Force max component initial, final = 15.7134 1.66629e-09 Final line search alpha, max atom move = 1 1.66629e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 70.60 Neigh | 0.26337 | 0.26337 | 0.26337 | 0.0 | 15.35 Comm | 0.07176 | 0.07176 | 0.07176 | 0.0 | 4.18 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.168 | | | 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: 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 = 236 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350417 -3551.1325 -3551.1325 3152.2018 -1041.3969 302.16953 10195.833 -3551.1325 0 1350500 -3551.1533 -3551.1533 -310.78459 -444.37327 -399.14691 -88.833583 -3551.1533 0 1350600 -3551.1535 -3551.1535 9.0807096 3.1523765 6.5369116 17.552841 -3551.1535 0 1350700 -3551.1535 -3551.1535 0.16723192 1.5566864 0.42588693 -1.4808776 -3551.1535 0 1350800 -3551.1535 -3551.1535 6.7123817 2.1572334 10.353044 7.6268674 -3551.1535 0 1350900 -3551.1535 -3551.1535 -0.54735982 1.4166604 -3.7109628 0.65222291 -3551.1535 0 1351000 -3551.1535 -3551.1535 0.30451459 -0.48547157 1.1768162 0.22219915 -3551.1535 0 1351100 -3551.1535 -3551.1535 0.062566842 0.38285662 -0.82511668 0.62996058 -3551.1535 0 1351200 -3551.1535 -3551.1535 0.041369381 -0.13844754 0.23482246 0.027733219 -3551.1535 0 1351282 -3551.1535 -3551.1535 -0.022995979 0.079607623 -0.043344871 -0.10525069 -3551.1535 0 Loop time of 1.85797 on 1 procs for 865 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 = -3551.13252847 -3551.15353293 -3551.15353293 Force two-norm initial, final = 11.275 0.000148133 Force max component initial, final = 10.8221 0.000111716 Final line search alpha, max atom move = 1 0.000111716 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 72.88 Neigh | 0.29271 | 0.29271 | 0.29271 | 0.0 | 15.75 Comm | 0.059444 | 0.059444 | 0.059444 | 0.0 | 3.20 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.1507 | | | 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: 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 = 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 : 1351282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351282 -3550.8107 -3550.8107 1804.3254 -475.39804 143.233 5745.1413 -3550.8107 0 1351300 -3550.8166 -3550.8166 -91.375461 -278.11998 13.676507 -9.6829159 -3550.8166 0 1351400 -3550.8174 -3550.8174 -76.152036 -86.816545 -126.21834 -15.421225 -3550.8174 0 1351500 -3550.8174 -3550.8174 -4.0793066 9.3315583 -19.271969 -2.2975094 -3550.8174 0 1351600 -3550.8174 -3550.8174 0.49911861 0.32020945 1.7298819 -0.55273555 -3550.8174 0 1351700 -3550.8174 -3550.8174 -0.003864217 -0.0018990158 -0.00067023351 -0.0090234018 -3550.8174 0 1351763 -3550.8174 -3550.8174 -0.002655971 -0.0037263001 -0.00093124029 -0.0033103727 -3550.8174 0 Loop time of 1.32304 on 1 procs for 481 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.81070618 -3550.81744016 -3550.81744016 Force two-norm initial, final = 6.33911 5.75149e-06 Force max component initial, final = 6.09902 3.95622e-06 Final line search alpha, max atom move = 1 3.95622e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95012 | 0.95012 | 0.95012 | 0.0 | 71.81 Neigh | 0.1881 | 0.1881 | 0.1881 | 0.0 | 14.22 Comm | 0.052106 | 0.052106 | 0.052106 | 0.0 | 3.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.132 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1351763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351763 -3550.738 -3550.738 446.14034 -90.720093 71.765723 1357.3754 -3550.738 0 1351800 -3550.7384 -3550.7384 -22.38795 -9.1776469 3.8731853 -61.85939 -3550.7384 0 1351900 -3550.7384 -3550.7384 13.231155 4.5245216 -13.521438 48.690382 -3550.7384 0 1352000 -3550.7384 -3550.7384 2.1177859 4.970155 5.9879757 -4.6047729 -3550.7384 0 1352100 -3550.7384 -3550.7384 -0.17772001 0.1596177 -0.29132573 -0.401452 -3550.7384 0 1352200 -3550.7384 -3550.7384 -0.010279864 0.0021038126 -0.044983399 0.012039995 -3550.7384 0 1352300 -3550.7384 -3550.7384 -1.5695459e-05 7.1010885e-06 -1.7831116e-05 -3.635635e-05 -3550.7384 0 1352400 -3550.7384 -3550.7384 -1.2456166e-06 -1.1738032e-06 2.4640432e-06 -5.0270897e-06 -3550.7384 0 1352418 -3550.7384 -3550.7384 3.0315391e-06 2.4961002e-07 6.7124129e-06 2.1325945e-06 -3550.7384 0 Loop time of 1.21164 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.73803912 -3550.73842587 -3550.73842587 Force two-norm initial, final = 1.49834 7.95059e-09 Force max component initial, final = 1.44112 7.12669e-09 Final line search alpha, max atom move = 1 7.12669e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91591 | 0.91591 | 0.91591 | 0.0 | 75.59 Neigh | 0.13087 | 0.13087 | 0.13087 | 0.0 | 10.80 Comm | 0.045993 | 0.045993 | 0.045993 | 0.0 | 3.80 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.118 | | | 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: 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 = 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 : 1352418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352418 -3550.9119 -3550.9119 -815.75747 329.16006 34.878374 -2811.3108 -3550.9119 0 1352500 -3550.9136 -3550.9136 -88.912641 -54.967797 -55.885889 -155.88424 -3550.9136 0 1352600 -3550.9136 -3550.9136 9.1960809 7.411614 3.236552 16.940077 -3550.9136 0 1352700 -3550.9136 -3550.9136 2.624848 1.8105118 5.7964794 0.26755285 -3550.9136 0 1352800 -3550.9136 -3550.9136 -0.42608769 0.05359961 -0.23348527 -1.0983774 -3550.9136 0 1352900 -3550.9136 -3550.9136 -0.12421266 -0.27501091 0.26007491 -0.35770198 -3550.9136 0 1353000 -3550.9136 -3550.9136 -0.12136891 -0.14330489 -0.014654746 -0.2061471 -3550.9136 0 1353100 -3550.9136 -3550.9136 -0.13437934 -0.22235409 -0.23096294 0.050179 -3550.9136 0 1353200 -3550.9136 -3550.9136 -0.32711123 -0.45583335 -0.21277502 -0.31272532 -3550.9136 0 1353300 -3550.9136 -3550.9136 -0.10411836 -0.07132962 -0.12380371 -0.11722174 -3550.9136 0 1353400 -3550.9136 -3550.9136 -0.062321264 0.047761616 -0.08664577 -0.14807964 -3550.9136 0 1353500 -3550.9136 -3550.9136 0.00058249627 -0.0012924531 0.00041204462 0.0026278973 -3550.9136 0 1353600 -3550.9136 -3550.9136 0.00032713555 0.00034034355 0.00023538495 0.00040567815 -3550.9136 0 1353664 -3550.9136 -3550.9136 2.4952781e-06 -2.2946991e-06 2.6047836e-06 7.1757498e-06 -3550.9136 0 Loop time of 3.12178 on 1 procs for 1246 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 = -3550.91190149 -3550.91361928 -3550.91361928 Force two-norm initial, final = 3.11566 2.30906e-08 Force max component initial, final = 2.98483 7.61866e-09 Final line search alpha, max atom move = 1 7.61866e-09 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.512 | 2.512 | 2.512 | 0.0 | 80.47 Neigh | 0.18103 | 0.18103 | 0.18103 | 0.0 | 5.80 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 3.62 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.05 Other | | 0.314 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353664 -3551.3338 -3551.3338 -2075.3698 845.97796 -114.70264 -6957.3848 -3551.3338 0 1353700 -3551.3437 -3551.3437 -381.14562 -533.78083 168.53042 -778.18647 -3551.3437 0 1353800 -3551.3443 -3551.3443 -4.6574095 -128.59477 68.986946 45.635592 -3551.3443 0 1353900 -3551.3443 -3551.3443 -63.794323 -26.367039 -64.533298 -100.48263 -3551.3443 0 1354000 -3551.3443 -3551.3443 -0.10238509 1.4656861 1.3125846 -3.085426 -3551.3443 0 1354030 -3551.3443 -3551.3443 0.94825837 1.6854572 0.28476353 0.87455438 -3551.3443 0 Loop time of 0.784219 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.33379643 -3551.34433882 -3551.34433882 Force two-norm initial, final = 7.70766 0.00251774 Force max component initial, final = 7.38647 0.00178918 Final line search alpha, max atom move = 1 0.00178918 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46758 | 0.46758 | 0.46758 | 0.0 | 59.62 Neigh | 0.22524 | 0.22524 | 0.22524 | 0.0 | 28.72 Comm | 0.033661 | 0.033661 | 0.033661 | 0.0 | 4.29 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.05725 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 214 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 : 1354030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354030 -3552.0097 -3552.0097 -3452.7729 1003.4304 -322.43657 -11039.313 -3552.0097 0 1354100 -3552.036 -3552.036 -334.94051 -323.97393 -223.86832 -456.9793 -3552.036 0 1354200 -3552.0366 -3552.0366 49.49798 91.634962 20.756315 36.102664 -3552.0366 0 1354300 -3552.0366 -3552.0366 1.6725557 7.8712178 -13.713684 10.860133 -3552.0366 0 1354400 -3552.0366 -3552.0366 -0.12796951 -2.0215162 0.38490157 1.2527061 -3552.0366 0 1354500 -3552.0366 -3552.0366 -1.7389869 -2.1356296 -3.7371202 0.65578899 -3552.0366 0 1354600 -3552.0366 -3552.0366 0.049497878 -0.019680008 0.077287041 0.090886599 -3552.0366 0 1354700 -3552.0366 -3552.0366 0.10557097 0.038239335 0.14503302 0.13344056 -3552.0366 0 1354800 -3552.0366 -3552.0366 -0.0022395216 0.0016017627 -0.0044925311 -0.0038277965 -3552.0366 0 1354822 -3552.0366 -3552.0366 -0.00016606895 -0.0015269326 -0.0048388277 0.0058675534 -3552.0366 0 Loop time of 1.76161 on 1 procs for 792 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 = -3552.00968657 -3552.03664544 -3552.03664544 Force two-norm initial, final = 12.1945 9.20519e-06 Force max component initial, final = 11.7188 6.22869e-06 Final line search alpha, max atom move = 1 6.22869e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 71.79 Neigh | 0.26864 | 0.26864 | 0.26864 | 0.0 | 15.25 Comm | 0.07123 | 0.07123 | 0.07123 | 0.0 | 4.04 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.05 Other | | 0.156 | | | 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: 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 = 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 : 1354822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354822 -3552.9478 -3552.9478 -4766.0439 1203.9687 -503.48016 -14998.62 -3552.9478 0 1354900 -3552.9973 -3552.9973 430.37037 -13.269007 776.71782 527.66229 -3552.9973 0 1355000 -3552.9986 -3552.9986 24.015436 -21.964267 32.262787 61.747789 -3552.9986 0 1355100 -3552.9986 -3552.9986 -40.245183 0.69957151 37.600098 -159.03522 -3552.9986 0 1355200 -3552.9986 -3552.9986 -10.153904 -11.909017 -5.0964361 -13.45626 -3552.9986 0 1355300 -3552.9986 -3552.9986 -1.4643644 -3.5248674 -0.95815227 0.089926402 -3552.9986 0 1355400 -3552.9986 -3552.9986 0.085297173 0.086145661 -1.8263348 1.9960807 -3552.9986 0 1355500 -3552.9986 -3552.9986 0.40781837 0.53521312 0.42318829 0.26505371 -3552.9986 0 1355600 -3552.9986 -3552.9986 0.014251797 0.016265597 0.017059008 0.0094307866 -3552.9986 0 1355697 -3552.9986 -3552.9986 -6.8776152e-06 6.2893747e-05 -0.00012642579 4.2899194e-05 -3552.9986 0 Loop time of 1.77305 on 1 procs for 875 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 = -3552.94780371 -3552.99860574 -3552.99860574 Force two-norm initial, final = 16.5584 1.58334e-07 Force max component initial, final = 15.9188 1.34151e-07 Final line search alpha, max atom move = 1 1.34151e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 71.04 Neigh | 0.29451 | 0.29451 | 0.29451 | 0.0 | 16.61 Comm | 0.067069 | 0.067069 | 0.067069 | 0.0 | 3.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1506 | | | 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: 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 = 250 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355697 -3554.1576 -3554.1576 -5957.8664 1497.1462 -536.64211 -18834.103 -3554.1576 0 1355700 -3554.169 -3554.169 1061.5979 -11192.34 -4712.1463 19089.28 -3554.169 0 1355800 -3554.239 -3554.239 44.943997 21.141369 -114.8599 228.55052 -3554.239 0 1355900 -3554.2394 -3554.2394 -10.204824 -10.204511 -15.577501 -4.8324592 -3554.2394 0 1356000 -3554.2395 -3554.2395 -4.3411307 -32.20767 24.26762 -5.0833416 -3554.2395 0 1356100 -3554.2395 -3554.2395 0.19691067 1.1033571 -1.8235086 1.3108836 -3554.2395 0 1356200 -3554.2395 -3554.2395 0.97855621 0.37783394 0.72350909 1.8343256 -3554.2395 0 1356300 -3554.2395 -3554.2395 1.171306 -0.047066687 1.0671928 2.4937918 -3554.2395 0 1356400 -3554.2395 -3554.2395 -0.43703863 -4.3956101 1.8814526 1.2030416 -3554.2395 0 1356500 -3554.2395 -3554.2395 -0.12179985 -0.094047306 -0.18662837 -0.084723869 -3554.2395 0 1356600 -3554.2395 -3554.2395 -0.076126517 -0.14862944 0.029651614 -0.10940173 -3554.2395 0 1356700 -3554.2395 -3554.2395 -0.19307552 0.013536843 -0.26784365 -0.32491976 -3554.2395 0 1356800 -3554.2395 -3554.2395 -0.0097797095 0.1492849 -0.018743544 -0.15988048 -3554.2395 0 1356830 -3554.2395 -3554.2395 -0.010335231 -0.014705597 -0.01623852 -6.1576113e-05 -3554.2395 0 Loop time of 3.13499 on 1 procs for 1133 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 = -3554.15761109 -3554.23945988 -3554.23945988 Force two-norm initial, final = 20.7925 3.9811e-05 Force max component initial, final = 19.9844 1.72252e-05 Final line search alpha, max atom move = 1 1.72252e-05 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2636 | 2.2636 | 2.2636 | 0.0 | 72.20 Neigh | 0.42279 | 0.42279 | 0.42279 | 0.0 | 13.49 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 3.74 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.04 Other | | 0.3296 | | | 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: 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 = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356830 -3555.6486 -3555.6486 -7211.0162 1591.468 -698.40854 -22526.108 -3555.6486 0 1356900 -3555.7666 -3555.7666 -638.2065 -970.15147 -967.73918 23.271146 -3555.7666 0 1357000 -3555.7684 -3555.7684 141.27088 -86.133308 599.36376 -89.417817 -3555.7684 0 1357100 -3555.7686 -3555.7686 -12.904279 -42.668548 24.290542 -20.334832 -3555.7686 0 1357200 -3555.7686 -3555.7686 -10.223842 1.4104739 -8.6615838 -23.420417 -3555.7686 0 1357300 -3555.7686 -3555.7686 -0.2864423 -0.1116226 1.4331034 -2.1808076 -3555.7686 0 1357400 -3555.7686 -3555.7686 1.1981723 1.8221152 1.7219007 0.050501033 -3555.7686 0 1357500 -3555.7686 -3555.7686 0.059548255 0.54409921 -0.13455534 -0.23089911 -3555.7686 0 1357600 -3555.7686 -3555.7686 0.11164535 0.1294233 -0.79649624 1.002009 -3555.7686 0 1357700 -3555.7686 -3555.7686 0.0018848242 0.00083690576 -0.0002103909 0.0050279578 -3555.7686 0 1357707 -3555.7686 -3555.7686 -0.0023310019 -0.003376235 -0.0037422494 0.00012547879 -3555.7686 0 Loop time of 2.47081 on 1 procs for 877 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 = -3555.64861007 -3555.76856751 -3555.76856751 Force two-norm initial, final = 24.8619 7.13014e-06 Force max component initial, final = 23.8941 3.96812e-06 Final line search alpha, max atom move = 1 3.96812e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.5775 | 1.5775 | 0.0 | 63.84 Neigh | 0.58786 | 0.58786 | 0.58786 | 0.0 | 23.79 Comm | 0.066375 | 0.066375 | 0.066375 | 0.0 | 2.69 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.04 Other | | 0.2379 | | | 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: 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 = 266 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 : 1357707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357707 -3557.4267 -3557.4267 -8363.6638 1541.3337 -734.01876 -25898.306 -3557.4267 0 1357800 -3557.5882 -3557.5882 258.31852 1016.5946 -758.28192 516.64292 -3557.5882 0 1357900 -3557.5894 -3557.5894 9.7108872 12.368993 12.568261 4.1954073 -3557.5894 0 1358000 -3557.5894 -3557.5894 -3.2467722 -4.505911 -4.1744944 -1.0599112 -3557.5894 0 1358100 -3557.5894 -3557.5894 -38.518831 -13.915983 -60.031216 -41.609293 -3557.5894 0 1358200 -3557.5894 -3557.5894 0.67945769 -0.030707477 1.7933056 0.27577498 -3557.5894 0 1358300 -3557.5894 -3557.5894 -2.4042018 -3.5574989 -0.40037678 -3.2547297 -3557.5894 0 1358400 -3557.5894 -3557.5894 -0.56542354 -1.6164151 -0.67142964 0.5915741 -3557.5894 0 1358500 -3557.5894 -3557.5894 -0.012520805 0.011151075 -0.044897676 -0.0038158144 -3557.5894 0 1358600 -3557.5894 -3557.5894 -0.00043295707 -0.0022909024 -0.0012534034 0.0022454346 -3557.5894 0 1358700 -3557.5894 -3557.5894 -6.517463e-06 -1.8738759e-05 -3.4159441e-05 3.3345811e-05 -3557.5894 0 1358800 -3557.5894 -3557.5894 -4.2370639e-07 -5.0148798e-07 -3.3777434e-07 -4.3185684e-07 -3557.5894 0 1358900 -3557.5894 -3557.5894 -5.8197343e-07 -7.2046896e-07 -5.266083e-07 -4.9884303e-07 -3557.5894 0 1358940 -3557.5894 -3557.5894 -1.6095959e-07 2.1030233e-07 -6.3870287e-08 -6.2931082e-07 -3557.5894 0 Loop time of 2.961 on 1 procs for 1233 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 = -3557.42665725 -3557.58942221 -3557.58942221 Force two-norm initial, final = 28.5764 7.69661e-10 Force max component initial, final = 27.4602 6.67272e-10 Final line search alpha, max atom move = 1 6.67272e-10 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0501 | 2.0501 | 2.0501 | 0.0 | 69.24 Neigh | 0.53548 | 0.53548 | 0.53548 | 0.0 | 18.08 Comm | 0.093147 | 0.093147 | 0.093147 | 0.0 | 3.15 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.05 Other | | 0.2806 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 308 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358940 -3559.483 -3559.483 -9491.2408 1333.1293 -691.52328 -29115.328 -3559.483 0 1359000 -3559.6818 -3559.6818 966.73934 1224.4568 369.84437 1305.9169 -3559.6818 0 1359100 -3559.6914 -3559.6914 161.1762 -17.030441 261.4951 239.06393 -3559.6914 0 1359200 -3559.6918 -3559.6918 -11.419137 -15.105656 -9.5271134 -9.6246426 -3559.6918 0 1359300 -3559.6918 -3559.6918 1.7801407 0.39486523 2.9914428 1.9541142 -3559.6918 0 1359400 -3559.6918 -3559.6918 3.2179863 5.8487548 0.5242228 3.2809815 -3559.6918 0 1359500 -3559.6918 -3559.6918 -0.33305537 0.10687307 -0.48889677 -0.61714242 -3559.6918 0 1359585 -3559.6918 -3559.6918 0.074167162 0.021322217 0.10147372 0.099705546 -3559.6918 0 Loop time of 1.57147 on 1 procs for 645 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 = -3559.48298059 -3559.69183103 -3559.69183103 Force two-norm initial, final = 32.0967 0.000254706 Force max component initial, final = 30.8573 0.000107496 Final line search alpha, max atom move = 1 0.000107496 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 66.22 Neigh | 0.3385 | 0.3385 | 0.3385 | 0.0 | 21.54 Comm | 0.067638 | 0.067638 | 0.067638 | 0.0 | 4.30 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.1238 | | | 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: 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 = 248 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359585 -3561.7847 -3561.7847 -10298.321 934.08745 -602.28722 -31226.764 -3561.7847 0 1359600 -3561.988 -3561.988 7811.9696 9093.5601 5336.9463 9005.4025 -3561.988 0 1359700 -3562.0294 -3562.0294 -1531.8762 -1517.2511 -1760.2879 -1318.0895 -3562.0294 0 1359800 -3562.0306 -3562.0306 25.427273 -93.634 35.933469 133.98235 -3562.0306 0 1359900 -3562.0306 -3562.0306 -15.622384 7.9782859 -8.7418485 -46.103589 -3562.0306 0 1360000 -3562.0306 -3562.0306 1.0491854 6.5886098 1.8596287 -5.3006822 -3562.0306 0 1360100 -3562.0306 -3562.0306 0.19106346 -0.22131755 1.1015938 -0.3070859 -3562.0306 0 1360200 -3562.0306 -3562.0306 -0.040353108 -0.058936689 -0.021782329 -0.040340305 -3562.0306 0 1360300 -3562.0306 -3562.0306 -0.013132489 -0.072305546 0.023651531 0.0092565488 -3562.0306 0 1360400 -3562.0306 -3562.0306 2.2317191e-07 -6.8851381e-06 6.9865124e-06 5.6814142e-07 -3562.0306 0 1360500 -3562.0306 -3562.0306 -3.0825609e-07 -1.5033666e-07 -5.6599534e-07 -2.0843627e-07 -3562.0306 0 1360501 -3562.0306 -3562.0306 4.2826589e-08 2.4252671e-07 -7.9754142e-08 -3.4292797e-08 -3562.0306 0 Loop time of 1.91305 on 1 procs for 916 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 = -3561.7846765 -3562.03064925 -3562.03064925 Force two-norm initial, final = 34.4285 2.91867e-10 Force max component initial, final = 33.0783 2.56744e-10 Final line search alpha, max atom move = 1 2.56744e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 64.57 Neigh | 0.42585 | 0.42585 | 0.42585 | 0.0 | 22.26 Comm | 0.086344 | 0.086344 | 0.086344 | 0.0 | 4.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1644 | | | 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: 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 = 296 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 : 1360501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360501 -3564.2413 -3564.2413 -10663.211 340.15785 -250.52897 -32079.261 -3564.2413 0 1360600 -3564.5058 -3564.5058 818.71802 1298.1828 175.34705 982.62415 -3564.5058 0 1360700 -3564.5067 -3564.5067 -17.909286 18.33052 -33.46697 -38.591407 -3564.5067 0 1360800 -3564.5067 -3564.5067 -2.2818907 -3.3262058 -1.7575203 -1.761946 -3564.5067 0 1360900 -3564.5068 -3564.5068 -73.119634 -173.61765 -6.0353825 -39.705874 -3564.5068 0 1361000 -3564.5068 -3564.5068 -0.013734678 -0.13552434 0.19051881 -0.096198501 -3564.5068 0 1361100 -3564.5068 -3564.5068 0.27601881 0.32819793 -0.056799153 0.55665764 -3564.5068 0 1361200 -3564.5068 -3564.5068 0.23326996 0.39410609 0.23451185 0.071191931 -3564.5068 0 1361300 -3564.5068 -3564.5068 0.13611673 0.57744851 0.13161626 -0.30071458 -3564.5068 0 1361400 -3564.5068 -3564.5068 0.0078904772 -0.0084832961 0.0097074862 0.022447242 -3564.5068 0 1361500 -3564.5068 -3564.5068 0.0017586589 0.00071117845 0.013481181 -0.0089163823 -3564.5068 0 1361600 -3564.5068 -3564.5068 0.0012991982 0.021767763 -0.022521597 0.0046514284 -3564.5068 0 1361700 -3564.5068 -3564.5068 0.00011970597 0.00022328056 -2.9738425e-05 0.00016557577 -3564.5068 0 1361783 -3564.5068 -3564.5068 -4.2282786e-07 -4.6694224e-07 -8.8636362e-07 8.4822281e-08 -3564.5068 0 Loop time of 2.2272 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.24130479 -3564.50675691 -3564.50675691 Force two-norm initial, final = 35.3736 1.08997e-09 Force max component initial, final = 33.9633 9.37969e-10 Final line search alpha, max atom move = 1 9.37969e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6721 | 1.6721 | 1.6721 | 0.0 | 75.08 Neigh | 0.26603 | 0.26603 | 0.26603 | 0.0 | 11.94 Comm | 0.084286 | 0.084286 | 0.084286 | 0.0 | 3.78 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.06 Other | | 0.2032 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 237 Dangerous builds = 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 : 1361783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361783 -3566.6953 -3566.6953 -10538.387 -707.33032 94.100955 -31001.933 -3566.6953 0 1361800 -3566.9061 -3566.9061 -501.22509 -722.19943 195.67941 -977.15525 -3566.9061 0 1361900 -3566.9432 -3566.9432 1187.612 1457.4659 930.13443 1175.2355 -3566.9432 0 1362000 -3566.9452 -3566.9452 29.79963 -3.7890075 68.128571 25.059326 -3566.9452 0 1362100 -3566.9454 -3566.9454 -92.297325 -136.26688 -25.822261 -114.80283 -3566.9454 0 1362200 -3566.9454 -3566.9454 2.7421424 0.21117552 1.8091331 6.2061187 -3566.9454 0 1362300 -3566.9454 -3566.9454 3.5497323 3.6040941 6.2913561 0.75374682 -3566.9454 0 1362400 -3566.9454 -3566.9454 -1.1316401 -3.3088778 2.2790703 -2.3651128 -3566.9454 0 1362500 -3566.9454 -3566.9454 -0.14123364 -0.19550623 -0.10876635 -0.11942835 -3566.9454 0 1362600 -3566.9454 -3566.9454 5.5400161e-05 0.00028987881 0.00010242363 -0.00022610196 -3566.9454 0 1362700 -3566.9454 -3566.9454 6.1719639e-05 0.00011899406 1.5491465e-05 5.0673397e-05 -3566.9454 0 1362800 -3566.9454 -3566.9454 6.2310802e-08 4.0677348e-08 -4.4269211e-08 1.9052427e-07 -3566.9454 0 1362870 -3566.9454 -3566.9454 2.8738281e-07 3.0821272e-07 3.2104881e-07 2.3288689e-07 -3566.9454 0 Loop time of 1.91823 on 1 procs for 1087 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 = -3566.69533968 -3566.94540514 -3566.94540514 Force two-norm initial, final = 34.2052 5.44774e-10 Force max component initial, final = 32.805 3.39563e-10 Final line search alpha, max atom move = 1 3.39563e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 69.54 Neigh | 0.35008 | 0.35008 | 0.35008 | 0.0 | 18.25 Comm | 0.075492 | 0.075492 | 0.075492 | 0.0 | 3.94 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.08 Other | | 0.1571 | | | 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: 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 = 340 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362870 -3568.8875 -3568.8875 -9346.6432 -2004.5887 932.17764 -26967.519 -3568.8875 0 1362900 -3569.0611 -3569.0611 -5094.0575 -6837.8206 -5359.6198 -3084.7322 -3569.0611 0 1363000 -3569.0748 -3569.0748 366.92411 179.4285 164.78399 756.55984 -3569.0748 0 1363100 -3569.0751 -3569.0751 -106.06964 -259.97094 -47.358392 -10.879601 -3569.0751 0 1363200 -3569.0751 -3569.0751 4.337273 7.2970208 1.529277 4.1855212 -3569.0751 0 1363300 -3569.0751 -3569.0751 -1.4723843 1.3203371 -3.7952959 -1.9421941 -3569.0751 0 1363400 -3569.0751 -3569.0751 -0.1560409 0.094208452 -0.12548642 -0.43684474 -3569.0751 0 1363500 -3569.0751 -3569.0751 -0.035645018 -0.068868488 -0.013122607 -0.024943959 -3569.0751 0 1363600 -3569.0751 -3569.0751 -0.00054453621 0.0064759319 0.0094290969 -0.017538637 -3569.0751 0 1363652 -3569.0751 -3569.0751 0.0035791087 0.003996632 0.001827846 0.0049128482 -3569.0751 0 Loop time of 1.45482 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 = -3568.88746615 -3569.07512626 -3569.07512626 Force two-norm initial, final = 29.8427 7.06809e-06 Force max component initial, final = 28.5216 5.19642e-06 Final line search alpha, max atom move = 1 5.19642e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98864 | 0.98864 | 0.98864 | 0.0 | 67.96 Neigh | 0.28894 | 0.28894 | 0.28894 | 0.0 | 19.86 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 4.02 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1177 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 272 Dangerous builds = 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 : 1363652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363652 -3570.4784 -3570.4784 -6562.5071 -3210.9663 2205.3203 -18681.875 -3570.4784 0 1363700 -3570.5658 -3570.5658 259.62236 824.74739 -1755.4361 1709.5558 -3570.5658 0 1363800 -3570.5695 -3570.5695 88.396592 -523.4059 434.62457 353.97111 -3570.5695 0 1363900 -3570.5696 -3570.5696 15.515498 -47.949298 42.500869 51.994923 -3570.5696 0 1364000 -3570.5696 -3570.5696 -0.866625 -4.0705443 -23.421717 24.892386 -3570.5696 0 1364100 -3570.5696 -3570.5696 1.975711 0.20636444 4.1934368 1.5273316 -3570.5696 0 1364200 -3570.5696 -3570.5696 1.0436142 0.5867048 1.8105081 0.73362954 -3570.5696 0 1364300 -3570.5696 -3570.5696 -0.23415954 0.29720914 -0.56389791 -0.43578984 -3570.5696 0 1364400 -3570.5696 -3570.5696 -0.75742648 -0.77910676 -0.51218525 -0.98098743 -3570.5696 0 1364500 -3570.5696 -3570.5696 -0.34206318 -0.37840713 -0.02104419 -0.62673822 -3570.5696 0 1364600 -3570.5696 -3570.5696 0.0042694395 -0.14262542 0.1155988 0.039834938 -3570.5696 0 1364700 -3570.5696 -3570.5696 0.27589997 0.16954123 0.31573385 0.34242484 -3570.5696 0 1364800 -3570.5696 -3570.5696 0.018628487 0.015430235 0.023460242 0.016994985 -3570.5696 0 1364900 -3570.5696 -3570.5696 0.0004462902 -7.1929649e-05 0.00088871285 0.0005220874 -3570.5696 0 1364980 -3570.5696 -3570.5696 -2.3262121e-07 -7.0647103e-07 -1.2354544e-06 1.2440618e-06 -3570.5696 0 Loop time of 2.17302 on 1 procs for 1328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.47844084 -3570.56961437 -3570.56961437 Force two-norm initial, final = 21.0558 3.98999e-09 Force max component initial, final = 19.7501 1.31529e-09 Final line search alpha, max atom move = 1 1.31529e-09 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6405 | 1.6405 | 1.6405 | 0.0 | 75.49 Neigh | 0.25669 | 0.25669 | 0.25669 | 0.0 | 11.81 Comm | 0.081965 | 0.081965 | 0.081965 | 0.0 | 3.77 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.06 Other | | 0.1922 | | | 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: 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 = 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 : 1364980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364980 -3571.1594 -3571.1594 -2837.5555 -4441.3547 3580.8712 -7652.1828 -3571.1594 0 1365000 -3571.1718 -3571.1718 -208.37219 -506.63697 739.65907 -858.13866 -3571.1718 0 1365100 -3571.1742 -3571.1742 -355.65424 -382.82574 -109.6403 -574.49667 -3571.1742 0 1365200 -3571.1744 -3571.1744 -1.6055577 -2.8582044 -2.1633052 0.20483644 -3571.1744 0 1365300 -3571.1744 -3571.1744 -3.4595878 -0.87185866 -6.3061457 -3.200759 -3571.1744 0 1365400 -3571.1744 -3571.1744 0.32846811 0.32989653 -0.80651954 1.4620274 -3571.1744 0 1365500 -3571.1744 -3571.1744 -0.14149198 -0.79695389 -0.20009432 0.57257228 -3571.1744 0 1365600 -3571.1744 -3571.1744 -0.0084506323 -0.97594097 0.74814286 0.20244622 -3571.1744 0 1365700 -3571.1744 -3571.1744 0.0047465406 0.001944419 0.0063004994 0.0059947033 -3571.1744 0 1365800 -3571.1744 -3571.1744 3.3156667e-05 2.8129282e-05 4.9972819e-05 2.1367902e-05 -3571.1744 0 1365900 -3571.1744 -3571.1744 -9.2399608e-08 3.192837e-08 -4.3484796e-07 1.2572077e-07 -3571.1744 0 1365949 -3571.1744 -3571.1744 -6.3897262e-08 -8.5139988e-08 -8.9037174e-08 -1.7514625e-08 -3571.1744 0 Loop time of 1.60339 on 1 procs for 969 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 = -3571.15938898 -3571.17437636 -3571.17437636 Force two-norm initial, final = 10.3882 1.9569e-10 Force max component initial, final = 8.08743 9.40806e-11 Final line search alpha, max atom move = 1 9.40806e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 74.73 Neigh | 0.20295 | 0.20295 | 0.20295 | 0.0 | 12.66 Comm | 0.060826 | 0.060826 | 0.060826 | 0.0 | 3.79 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.06 Other | | 0.1402 | | | 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: 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 = 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 : 1365949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365949 -3570.8487 -3570.8487 1359.4416 -5223.1808 4804.5299 4496.9756 -3570.8487 0 1366000 -3570.8541 -3570.8541 -103.60724 -244.5284 260.97393 -327.26724 -3570.8541 0 1366100 -3570.8543 -3570.8543 12.197315 -29.315689 -21.769133 87.676766 -3570.8543 0 1366200 -3570.8543 -3570.8543 3.7264769 -3.2122767 4.1625514 10.229156 -3570.8543 0 1366300 -3570.8543 -3570.8543 1.3878624 -1.5336922 4.031607 1.6656723 -3570.8543 0 1366400 -3570.8543 -3570.8543 -0.097806818 -0.15697659 -0.11521722 -0.021226649 -3570.8543 0 1366500 -3570.8543 -3570.8543 0.00021445959 0.00035425453 0.00025404202 3.5082215e-05 -3570.8543 0 1366595 -3570.8543 -3570.8543 -4.4543594e-07 -3.0192739e-08 -5.3581907e-07 -7.7029603e-07 -3570.8543 0 Loop time of 1.09974 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.84865405 -3570.85432573 -3570.85432573 Force two-norm initial, final = 8.99831 1.77088e-09 Force max component initial, final = 5.51964 8.13993e-10 Final line search alpha, max atom move = 1 8.13993e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 71.83 Neigh | 0.17323 | 0.17323 | 0.17323 | 0.0 | 15.75 Comm | 0.043225 | 0.043225 | 0.043225 | 0.0 | 3.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.09257 | | | 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: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 166 Dangerous builds = 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 : 1366595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366595 -3569.7564 -3569.7564 4907.9007 -5532.958 5636.9349 14619.725 -3569.7564 0 1366600 -3569.7876 -3569.7876 -9324.9197 -15403.318 -294.28865 -12277.152 -3569.7876 0 1366700 -3569.8062 -3569.8062 -365.86376 -224.90669 -349.97551 -522.70907 -3569.8062 0 1366800 -3569.8066 -3569.8066 -8.0240216 -7.0838107 -5.8167322 -11.171522 -3569.8066 0 1366900 -3569.8066 -3569.8066 10.770071 10.909436 14.614041 6.7867353 -3569.8066 0 1367000 -3569.8066 -3569.8066 0.29131057 1.0333597 0.34176741 -0.50119539 -3569.8066 0 1367100 -3569.8066 -3569.8066 -0.26016258 -0.46943635 -0.079846415 -0.23120499 -3569.8066 0 1367200 -3569.8066 -3569.8066 -0.0036302838 0.0028763657 -0.0058611928 -0.0079060242 -3569.8066 0 1367300 -3569.8066 -3569.8066 -4.4349606e-07 1.9064947e-05 -3.3143401e-06 -1.7081096e-05 -3569.8066 0 1367400 -3569.8066 -3569.8066 7.3552371e-07 -2.6903438e-06 1.2734576e-06 3.6234573e-06 -3569.8066 0 1367436 -3569.8066 -3569.8066 3.6799961e-08 6.1439084e-08 1.8803952e-08 3.0156847e-08 -3569.8066 0 Loop time of 1.3806 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.7564326 -3569.80658231 -3569.80658231 Force two-norm initial, final = 18.1979 1.66573e-10 Force max component initial, final = 15.4503 6.49548e-11 Final line search alpha, max atom move = 1 6.49548e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99945 | 0.99945 | 0.99945 | 0.0 | 72.39 Neigh | 0.20968 | 0.20968 | 0.20968 | 0.0 | 15.19 Comm | 0.054398 | 0.054398 | 0.054398 | 0.0 | 3.94 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.1161 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 210 Dangerous builds = 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 : 1367436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367436 -3568.2417 -3568.2417 7444.8588 -5009.2386 5843.4257 21500.389 -3568.2417 0 1367500 -3568.3374 -3568.3374 -4364.7818 -1901.106 -6013.0364 -5180.2032 -3568.3374 0 1367600 -3568.3411 -3568.3411 -15.687421 -2.1828757 -26.420964 -18.458422 -3568.3411 0 1367700 -3568.3411 -3568.3411 -136.36659 -248.5024 -133.96206 -26.635319 -3568.3411 0 1367800 -3568.3411 -3568.3411 3.3674376 3.6942225 2.8727125 3.5353779 -3568.3411 0 1367900 -3568.3411 -3568.3411 -1.8812444 -4.0134235 -0.024155696 -1.606154 -3568.3411 0 1368000 -3568.3411 -3568.3411 -0.77282616 1.2209502 -1.1244559 -2.4149727 -3568.3411 0 1368100 -3568.3411 -3568.3411 -0.29471718 0.7810515 -0.8394838 -0.82571924 -3568.3411 0 1368200 -3568.3411 -3568.3411 0.0070119467 -0.01937508 -0.11309645 0.15350737 -3568.3411 0 1368300 -3568.3411 -3568.3411 -3.4891575e-06 3.4412216e-06 -1.5109738e-05 1.2010434e-06 -3568.3411 0 1368400 -3568.3411 -3568.3411 4.4067336e-08 4.8779282e-08 5.5108336e-08 2.8314392e-08 -3568.3411 0 1368418 -3568.3411 -3568.3411 3.857157e-08 -1.0904772e-07 5.2847051e-08 1.7191538e-07 -3568.3411 0 Loop time of 1.56982 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.24169563 -3568.34110389 -3568.34110389 Force two-norm initial, final = 25.0799 3.21139e-10 Force max component initial, final = 22.7262 1.81705e-10 Final line search alpha, max atom move = 1 1.81705e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 75.30 Neigh | 0.1888 | 0.1888 | 0.1888 | 0.0 | 12.03 Comm | 0.060241 | 0.060241 | 0.060241 | 0.0 | 3.84 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1376 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 183 Dangerous builds = 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 : 1368418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368418 -3566.6196 -3566.6196 8047.6238 -4797.6364 5451.2777 23489.23 -3566.6196 0 1368500 -3566.7365 -3566.7365 -841.24186 -1149.3938 -367.47832 -1006.8535 -3566.7365 0 1368600 -3566.7381 -3566.7381 -11.566837 -14.975354 -10.670694 -9.0544618 -3566.7381 0 1368700 -3566.7382 -3566.7382 21.566958 -24.799046 11.331751 78.168169 -3566.7382 0 1368800 -3566.7382 -3566.7382 0.57523788 4.1314955 -2.0761948 -0.32958708 -3566.7382 0 1368900 -3566.7382 -3566.7382 0.099929594 0.070299801 3.6575524 -3.4280634 -3566.7382 0 1369000 -3566.7382 -3566.7382 0.0008587296 -0.20979418 0.21534926 -0.0029788846 -3566.7382 0 1369100 -3566.7382 -3566.7382 0.0081570423 0.012937633 0.011423974 0.00010951953 -3566.7382 0 1369200 -3566.7382 -3566.7382 3.571477e-07 -3.3337163e-07 8.6267087e-07 5.4214388e-07 -3566.7382 0 1369300 -3566.7382 -3566.7382 -5.0870404e-09 9.1748273e-08 -1.1750051e-07 1.0491114e-08 -3566.7382 0 1369305 -3566.7382 -3566.7382 -2.5633146e-08 -3.7937319e-08 -2.3919105e-08 -1.5043014e-08 -3566.7382 0 Loop time of 1.51357 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.61963484 -3566.73816886 -3566.73816886 Force two-norm initial, final = 27.0546 1.91542e-10 Force max component initial, final = 24.8356 4.23858e-11 Final line search alpha, max atom move = 1 4.23858e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 72.11 Neigh | 0.23315 | 0.23315 | 0.23315 | 0.0 | 15.40 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 3.93 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.06 Other | | 0.1284 | | | 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: 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 = 227 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369305 -3565.0873 -3565.0873 7837.1426 -4122.4223 4780.2567 22853.593 -3565.0873 0 1369400 -3565.1966 -3565.1966 -44.005011 -173.45737 67.92577 -26.483429 -3565.1966 0 1369500 -3565.1984 -3565.1984 69.615939 -15.001656 131.35453 92.494941 -3565.1984 0 1369600 -3565.1984 -3565.1984 10.085778 2.6645043 7.9271131 19.665717 -3565.1984 0 1369700 -3565.1984 -3565.1984 -3.6016494 3.5923969 12.776521 -27.173866 -3565.1984 0 1369800 -3565.1984 -3565.1984 -0.14543062 -0.6198715 0.11083274 0.072746906 -3565.1984 0 1369889 -3565.1984 -3565.1984 -0.91465503 -0.47659812 -0.071704264 -2.1956627 -3565.1984 0 Loop time of 1.12063 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.08725822 -3565.19841355 -3565.19841355 Force two-norm initial, final = 26.0973 0.0025492 Force max component initial, final = 24.1713 0.00232215 Final line search alpha, max atom move = 1 0.00232215 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70339 | 0.70339 | 0.70339 | 0.0 | 62.77 Neigh | 0.28724 | 0.28724 | 0.28724 | 0.0 | 25.63 Comm | 0.046985 | 0.046985 | 0.046985 | 0.0 | 4.19 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.08229 | | | 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: 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 = 287 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 : 1369889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369889 -3563.753 -3563.753 6853.808 -3424.5647 3964.0934 20021.895 -3563.753 0 1369900 -3563.8227 -3563.8227 -1362.4642 -1146.6098 -2002.0337 -938.74924 -3563.8227 0 1370000 -3563.8386 -3563.8386 -1.8605647 26.901044 21.200387 -53.683125 -3563.8386 0 1370100 -3563.8395 -3563.8395 -86.779693 -81.715996 -185.8433 7.2202217 -3563.8395 0 1370200 -3563.8395 -3563.8395 -8.7850601 -21.977554 -12.459545 8.0819182 -3563.8395 0 1370300 -3563.8395 -3563.8395 -1.4543136 8.5045584 -12.340037 -0.52746181 -3563.8395 0 1370400 -3563.8395 -3563.8395 -0.19053103 -0.56640785 -0.29742627 0.29224103 -3563.8395 0 1370500 -3563.8395 -3563.8395 -0.0024327296 -0.0072784786 -0.00081630287 0.00079659266 -3563.8395 0 1370600 -3563.8395 -3563.8395 0.0027639351 0.0028901381 0.002869876 0.0025317911 -3563.8395 0 1370700 -3563.8395 -3563.8395 -1.7582497e-06 -2.9813553e-06 3.3148125e-07 -2.624875e-06 -3563.8395 0 1370758 -3563.8395 -3563.8395 -3.2832666e-07 -3.8234547e-07 -1.7989132e-07 -4.2274318e-07 -3563.8395 0 Loop time of 1.50696 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 = -3563.75299705 -3563.83951926 -3563.83951926 Force two-norm initial, final = 22.8002 7.36086e-10 Force max component initial, final = 21.1831 4.47248e-10 Final line search alpha, max atom move = 1 4.47248e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 69.85 Neigh | 0.26956 | 0.26956 | 0.26956 | 0.0 | 17.89 Comm | 0.059991 | 0.059991 | 0.059991 | 0.0 | 3.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.06 Other | | 0.1237 | | | 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: 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 = 257 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 : 1370758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370758 -3562.6694 -3562.6694 5536.5811 -2699.0171 3014.3948 16294.365 -3562.6694 0 1370800 -3562.7241 -3562.7241 -163.03194 -242.93891 -90.331123 -155.82579 -3562.7241 0 1370900 -3562.7272 -3562.7272 -31.214647 -83.997012 0.4963453 -10.143274 -3562.7272 0 1371000 -3562.7273 -3562.7273 -39.241249 -22.821027 -79.642546 -15.260173 -3562.7273 0 1371100 -3562.7273 -3562.7273 -1.1177671 -2.1005063 -1.1134985 -0.13929643 -3562.7273 0 1371200 -3562.7273 -3562.7273 2.5849235 0.53859569 2.6240059 4.592169 -3562.7273 0 1371300 -3562.7273 -3562.7273 -0.92683594 -1.5792239 0.92064595 -2.1219299 -3562.7273 0 1371400 -3562.7273 -3562.7273 -0.31416973 0.27286318 -1.4868432 0.27147082 -3562.7273 0 1371500 -3562.7273 -3562.7273 -0.083432687 -0.20113847 0.098289823 -0.14744941 -3562.7273 0 1371600 -3562.7273 -3562.7273 -0.00034679617 -0.00024176711 -0.00010633819 -0.0006922832 -3562.7273 0 1371628 -3562.7273 -3562.7273 -0.00064459826 -0.001124284 -0.00078900522 -2.0505548e-05 -3562.7273 0 Loop time of 1.48128 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.6693604 -3562.7272791 -3562.7272791 Force two-norm initial, final = 18.5055 1.49905e-06 Force max component initial, final = 17.2444 1.19018e-06 Final line search alpha, max atom move = 1 1.19018e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 73.04 Neigh | 0.21287 | 0.21287 | 0.21287 | 0.0 | 14.37 Comm | 0.057374 | 0.057374 | 0.057374 | 0.0 | 3.87 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.128 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 206 Dangerous builds = 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 : 1371628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371628 -3561.8618 -3561.8618 4262.1302 -1949.5926 2299.6785 12436.305 -3561.8618 0 1371700 -3561.8939 -3561.8939 -403.97506 81.875284 -36.726297 -1257.0742 -3561.8939 0 1371800 -3561.8949 -3561.8949 66.07263 115.39695 -3.5032159 86.324159 -3561.8949 0 1371900 -3561.8949 -3561.8949 -38.838346 -48.851521 -95.690353 28.026837 -3561.8949 0 1372000 -3561.8949 -3561.8949 -2.3850975 0.55674652 -3.6301726 -4.0818665 -3561.8949 0 1372100 -3561.8949 -3561.8949 0.32007686 -5.909181 -2.5949218 9.4643333 -3561.8949 0 1372200 -3561.8949 -3561.8949 0.24548966 1.2453482 -1.9615088 1.4526295 -3561.8949 0 1372300 -3561.8949 -3561.8949 0.35988788 0.34734964 0.85199375 -0.11967975 -3561.8949 0 1372400 -3561.8949 -3561.8949 -0.0016831234 -0.041799107 -0.010615454 0.04736519 -3561.8949 0 1372500 -3561.8949 -3561.8949 -0.00064639451 -0.0027248063 -0.00021457678 0.0010001996 -3561.8949 0 1372600 -3561.8949 -3561.8949 -1.6426658e-05 -6.4281613e-06 -2.0221568e-05 -2.2630246e-05 -3561.8949 0 1372700 -3561.8949 -3561.8949 -1.6652815e-07 -6.5377467e-07 -1.2106255e-07 2.7525279e-07 -3561.8949 0 1372798 -3561.8949 -3561.8949 2.9037216e-08 4.1596579e-08 8.9184889e-08 -4.3669821e-08 -3561.8949 0 Loop time of 1.88127 on 1 procs for 1170 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 = -3561.861796 -3561.89491091 -3561.89491091 Force two-norm initial, final = 14.0842 1.351e-10 Force max component initial, final = 13.1646 9.44233e-11 Final line search alpha, max atom move = 1 9.44233e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 74.35 Neigh | 0.24623 | 0.24623 | 0.24623 | 0.0 | 13.09 Comm | 0.071777 | 0.071777 | 0.071777 | 0.0 | 3.82 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.06 Other | | 0.1631 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 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 : 1372798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372798 -3561.3424 -3561.3424 2699.3426 -1398.5769 1464.843 8031.7616 -3561.3424 0 1372800 -3561.3433 -3561.3433 204.22089 1244.0685 722.54498 -1353.9508 -3561.3433 0 1372900 -3561.3563 -3561.3563 -15.145868 1.4775858 4.5823076 -51.497498 -3561.3563 0 1373000 -3561.3563 -3561.3563 0.065713672 2.1815874 -5.2923408 3.3078944 -3561.3563 0 1373100 -3561.3563 -3561.3563 -1.5567841 -9.8483436 0.97743939 4.2005519 -3561.3563 0 1373200 -3561.3563 -3561.3563 -5.2057659 -14.134279 7.4897053 -8.9727238 -3561.3563 0 1373300 -3561.3563 -3561.3563 -0.016596921 -0.0066156507 -0.014413958 -0.028761155 -3561.3563 0 1373400 -3561.3563 -3561.3563 -0.0002458084 -0.00033385256 -0.00010348613 -0.00030008651 -3561.3563 0 1373477 -3561.3563 -3561.3563 1.1433743e-06 9.7765033e-07 1.2069872e-06 1.2454854e-06 -3561.3563 0 Loop time of 1.14713 on 1 procs for 679 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 = -3561.34240949 -3561.35634673 -3561.35634673 Force two-norm initial, final = 9.11219 2.74233e-09 Force max component initial, final = 8.50369 1.31866e-09 Final line search alpha, max atom move = 1 1.31866e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83891 | 0.83891 | 0.83891 | 0.0 | 73.13 Neigh | 0.16261 | 0.16261 | 0.16261 | 0.0 | 14.18 Comm | 0.04452 | 0.04452 | 0.04452 | 0.0 | 3.88 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.1002 | | | 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: 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 = 165 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373477 -3561.1144 -3561.1144 1236.159 -522.36939 629.33875 3601.5077 -3561.1144 0 1373500 -3561.1169 -3561.1169 -831.5294 -1133.021 -687.42646 -674.14078 -3561.1169 0 1373600 -3561.1173 -3561.1173 36.499104 120.01126 -0.20656185 -10.307384 -3561.1173 0 1373700 -3561.1173 -3561.1173 0.30160792 -2.0476869 1.8191112 1.1333995 -3561.1173 0 1373800 -3561.1173 -3561.1173 0.73922974 2.5588377 -0.7849833 0.44383482 -3561.1173 0 1373900 -3561.1173 -3561.1173 -2.5643932 -1.0390772 -4.1775799 -2.4765223 -3561.1173 0 1374000 -3561.1173 -3561.1173 0.16435986 0.070401435 0.27779304 0.14488512 -3561.1173 0 1374100 -3561.1173 -3561.1173 0.0044191599 0.0031620348 0.0044386571 0.0056567879 -3561.1173 0 1374200 -3561.1173 -3561.1173 -4.4414436e-06 0.00014631237 -1.4958693e-06 -0.00015814083 -3561.1173 0 1374242 -3561.1173 -3561.1173 8.8329682e-08 1.2608364e-05 1.0295624e-05 -2.2638999e-05 -3561.1173 0 Loop time of 1.28789 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.11444672 -3561.11727142 -3561.11727142 Force two-norm initial, final = 4.06264 4.23646e-08 Force max component initial, final = 3.81359 2.39721e-08 Final line search alpha, max atom move = 1 2.39721e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95142 | 0.95142 | 0.95142 | 0.0 | 73.87 Neigh | 0.17104 | 0.17104 | 0.17104 | 0.0 | 13.28 Comm | 0.050375 | 0.050375 | 0.050375 | 0.0 | 3.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1141 | | | 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: 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 = 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 : 1374242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374242 -3561.1766 -3561.1766 -364.54431 35.58284 -176.01451 -953.20125 -3561.1766 0 1374300 -3561.1767 -3561.1767 -36.332729 -35.191715 106.77922 -180.58569 -3561.1767 0 1374400 -3561.1768 -3561.1768 -4.8319665 3.544866 -12.609429 -5.4313362 -3561.1768 0 1374500 -3561.1768 -3561.1768 -0.50301168 -0.59392709 -1.681414 0.76630602 -3561.1768 0 1374600 -3561.1768 -3561.1768 -0.14628614 -1.1484167 0.79287974 -0.08332146 -3561.1768 0 1374700 -3561.1768 -3561.1768 -0.0057308751 -0.14199029 0.25689484 -0.13209717 -3561.1768 0 1374784 -3561.1768 -3561.1768 -0.00010887324 -0.00031664773 -0.00087162752 0.00086165554 -3561.1768 0 Loop time of 0.880338 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.1765841 -3561.17675239 -3561.17675239 Force two-norm initial, final = 1.05852 2.9499e-06 Force max component initial, final = 1.00939 9.22992e-07 Final line search alpha, max atom move = 1 9.22992e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6543 | 0.6543 | 0.6543 | 0.0 | 74.32 Neigh | 0.11072 | 0.11072 | 0.11072 | 0.0 | 12.58 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 3.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.06 Other | | 0.08043 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1374784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374784 -3561.5303 -3561.5303 -1709.3265 879.66676 -886.91686 -5120.7293 -3561.5303 0 1374800 -3561.5353 -3561.5353 -851.84721 -19.183157 -2616.3748 80.016351 -3561.5353 0 1374900 -3561.5362 -3561.5362 -5.6366051 -48.713207 29.08355 2.7198423 -3561.5362 0 1375000 -3561.5362 -3561.5362 -3.0683175 -6.3487252 -3.1005323 0.24430493 -3561.5362 0 1375100 -3561.5362 -3561.5362 -0.062689176 0.060229292 -0.24664059 -0.0016562296 -3561.5362 0 1375200 -3561.5362 -3561.5362 -1.4729307 -1.491668 -1.4770906 -1.4500335 -3561.5362 0 1375291 -3561.5362 -3561.5362 0.0027371973 0.020105621 0.0008624926 -0.012756522 -3561.5362 0 Loop time of 0.852577 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.53029322 -3561.5361974 -3561.5361974 Force two-norm initial, final = 5.79611 4.70242e-05 Force max component initial, final = 5.42249 2.12884e-05 Final line search alpha, max atom move = 1 2.12884e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60062 | 0.60062 | 0.60062 | 0.0 | 70.45 Neigh | 0.14586 | 0.14586 | 0.14586 | 0.0 | 17.11 Comm | 0.034253 | 0.034253 | 0.034253 | 0.0 | 4.02 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.06 Other | | 0.07122 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 148 Dangerous builds = 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 : 1375291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375291 -3562.1734 -3562.1734 -2912.0954 1696.6413 -1504.2134 -8928.7141 -3562.1734 0 1375300 -3562.187 -3562.187 -1072.2308 -4458.9624 1482.5875 -240.31758 -3562.187 0 1375400 -3562.1926 -3562.1926 -88.404745 -140.37312 -111.79755 -13.043564 -3562.1926 0 1375500 -3562.1927 -3562.1927 8.362189 -4.7177544 6.9040882 22.900233 -3562.1927 0 1375600 -3562.1927 -3562.1927 -19.720528 -3.4270207 -30.069097 -25.665466 -3562.1927 0 1375700 -3562.1927 -3562.1927 -0.53353607 0.12424429 -0.74011762 -0.98473487 -3562.1927 0 1375800 -3562.1927 -3562.1927 -1.0032664 -0.6904129 -2.6285197 0.30913335 -3562.1927 0 1375900 -3562.1927 -3562.1927 0.49894518 0.69313655 0.32078968 0.48290932 -3562.1927 0 1375954 -3562.1927 -3562.1927 -0.02868431 -0.027052396 -0.01552142 -0.043479112 -3562.1927 0 Loop time of 1.11121 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.17342807 -3562.19273239 -3562.19273239 Force two-norm initial, final = 10.1525 6.19794e-05 Force max component initial, final = 9.45411 4.60381e-05 Final line search alpha, max atom move = 1 4.60381e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79753 | 0.79753 | 0.79753 | 0.0 | 71.77 Neigh | 0.1727 | 0.1727 | 0.1727 | 0.0 | 15.54 Comm | 0.044017 | 0.044017 | 0.044017 | 0.0 | 3.96 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.06 Other | | 0.09616 | | | 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: 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 = 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 : 1375954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375954 -3563.1004 -3563.1004 -4219.0267 2151.7157 -2153.9895 -12654.806 -3563.1004 0 1376000 -3563.1376 -3563.1376 405.64833 -55.988078 956.30133 316.63175 -3563.1376 0 1376100 -3563.1395 -3563.1395 -17.675605 -50.856134 -6.2988701 4.1281888 -3563.1395 0 1376200 -3563.1396 -3563.1396 -16.985814 5.3513738 11.518657 -67.827473 -3563.1396 0 1376300 -3563.1396 -3563.1396 2.6221777 1.9532953 2.6164168 3.296821 -3563.1396 0 1376400 -3563.1396 -3563.1396 3.7565811 -4.1726329 -3.3825449 18.824921 -3563.1396 0 1376500 -3563.1396 -3563.1396 -1.2871892 -2.2467174 -0.48716742 -1.1276826 -3563.1396 0 1376600 -3563.1396 -3563.1396 0.11057693 -0.05699478 0.35081837 0.037907188 -3563.1396 0 1376700 -3563.1396 -3563.1396 0.0159148 -0.10110277 0.11531633 0.033530834 -3563.1396 0 1376800 -3563.1396 -3563.1396 0.021805228 0.018222758 0.010534628 0.036658297 -3563.1396 0 1376900 -3563.1396 -3563.1396 0.00014209814 -0.00034044988 0.00037543912 0.00039130517 -3563.1396 0 1376995 -3563.1396 -3563.1396 1.9318925e-07 1.3733207e-06 5.2299828e-06 -6.0237357e-06 -3563.1396 0 Loop time of 1.76584 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.10036952 -3563.13956927 -3563.13956927 Force two-norm initial, final = 14.3478 1.17213e-08 Force max component initial, final = 13.3975 6.37739e-09 Final line search alpha, max atom move = 1 6.37739e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 73.06 Neigh | 0.24778 | 0.24778 | 0.24778 | 0.0 | 14.03 Comm | 0.069015 | 0.069015 | 0.069015 | 0.0 | 3.91 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.06 Other | | 0.1575 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 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 : 1376995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376995 -3564.2903 -3564.2903 -5594.3561 2685.1661 -3067.3709 -16400.864 -3564.2903 0 1377000 -3564.334 -3564.334 -1127.8796 3422.4323 -2807.3606 -3998.7104 -3564.334 0 1377100 -3564.3546 -3564.3546 -50.518021 -239.31797 -2.4932522 90.257158 -3564.3546 0 1377200 -3564.3549 -3564.3549 3.0664758 29.204948 -18.101789 -1.9037313 -3564.3549 0 1377300 -3564.3549 -3564.3549 -2.9593763 1.2599597 -16.780296 6.6422076 -3564.3549 0 1377400 -3564.3549 -3564.3549 0.18294671 -1.1105045 0.44590217 1.2134425 -3564.3549 0 1377500 -3564.3549 -3564.3549 0.070337283 0.62805663 0.23970942 -0.6567542 -3564.3549 0 1377516 -3564.3549 -3564.3549 -0.11494523 -0.088729719 -0.062641322 -0.19346465 -3564.3549 0 Loop time of 0.98311 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.29034797 -3564.35494355 -3564.35494355 Force two-norm initial, final = 18.5936 0.000450185 Force max component initial, final = 17.36 0.000204783 Final line search alpha, max atom move = 1 0.000204783 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61809 | 0.61809 | 0.61809 | 0.0 | 62.87 Neigh | 0.24922 | 0.24922 | 0.24922 | 0.0 | 25.35 Comm | 0.041593 | 0.041593 | 0.041593 | 0.0 | 4.23 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.07352 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 246 Dangerous builds = 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 : 1377516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377516 -3565.7073 -3565.7073 -6547.8209 3194.5463 -3771.3178 -19066.691 -3565.7073 0 1377600 -3565.7953 -3565.7953 -301.16721 -782.65763 71.943454 -192.78746 -3565.7953 0 1377700 -3565.7965 -3565.7965 12.694473 16.369525 17.289157 4.424737 -3565.7965 0 1377800 -3565.7966 -3565.7966 2.4292084 8.972186 3.4771874 -5.1617482 -3565.7966 0 1377900 -3565.7966 -3565.7966 4.0582139 3.6828781 13.790263 -5.2984995 -3565.7966 0 1378000 -3565.7966 -3565.7966 2.0650104 4.7208579 3.7275291 -2.2533559 -3565.7966 0 1378100 -3565.7966 -3565.7966 -0.28188064 0.12152971 -1.8744605 0.90728888 -3565.7966 0 1378200 -3565.7966 -3565.7966 -0.019329737 -0.020519142 -0.0179845 -0.01948557 -3565.7966 0 1378300 -3565.7966 -3565.7966 -2.3458973e-06 2.4054946e-05 -8.2629167e-05 5.1536529e-05 -3565.7966 0 1378347 -3565.7966 -3565.7966 5.770412e-08 -3.7468887e-08 1.16427e-07 9.4154241e-08 -3565.7966 0 Loop time of 1.45559 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.70734116 -3565.79656672 -3565.79656672 Force two-norm initial, final = 21.6735 8.57515e-10 Force max component initial, final = 20.1764 1.99772e-10 Final line search alpha, max atom move = 1 1.99772e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9984 | 0.9984 | 0.9984 | 0.0 | 68.59 Neigh | 0.27719 | 0.27719 | 0.27719 | 0.0 | 19.04 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 4.03 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1202 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 279 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 : 1378347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378347 -3567.2766 -3567.2766 -7332.3985 3665.5966 -4578.5009 -21084.291 -3567.2766 0 1378400 -3567.3807 -3567.3807 -305.27408 -2082.0897 200.50517 965.76232 -3567.3807 0 1378500 -3567.3843 -3567.3843 -27.54465 -10.215708 -146.49341 74.075171 -3567.3843 0 1378600 -3567.3843 -3567.3843 0.17391622 -1.2337289 2.4919475 -0.73646993 -3567.3843 0 1378700 -3567.3843 -3567.3843 -1.6353478 20.735833 -20.628729 -5.013147 -3567.3843 0 1378800 -3567.3843 -3567.3843 -4.6045634 -12.232874 0.47408234 -2.0548986 -3567.3843 0 1378900 -3567.3843 -3567.3843 0.35919839 0.69619755 0.068232218 0.3131654 -3567.3843 0 1379000 -3567.3843 -3567.3843 0.12385005 0.20478232 0.13168554 0.035082288 -3567.3843 0 1379005 -3567.3843 -3567.3843 -0.11449061 -0.10161748 -0.17699052 -0.064863838 -3567.3843 0 Loop time of 1.19476 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.27664966 -3567.38434563 -3567.38434563 Force two-norm initial, final = 24.0419 0.000273035 Force max component initial, final = 22.3046 0.000187186 Final line search alpha, max atom move = 1 0.000187186 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78116 | 0.78116 | 0.78116 | 0.0 | 65.38 Neigh | 0.26814 | 0.26814 | 0.26814 | 0.0 | 22.44 Comm | 0.050439 | 0.050439 | 0.050439 | 0.0 | 4.22 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.09421 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1379005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379005 -3568.8633 -3568.8633 -6941.4839 4352.1475 -4880.2046 -20296.395 -3568.8633 0 1379100 -3568.9679 -3568.9679 -151.34569 -332.6193 204.92847 -326.34624 -3568.9679 0 1379200 -3568.9681 -3568.9681 -7.4862313 6.537955 -8.7042713 -20.292378 -3568.9681 0 1379300 -3568.9681 -3568.9681 1.195541 -2.1111215 -11.74228 17.440024 -3568.9681 0 1379400 -3568.9681 -3568.9681 -5.3463676 -0.2365239 -4.2541172 -11.548462 -3568.9681 0 1379500 -3568.9681 -3568.9681 0.62028328 1.1878618 0.49460432 0.17838372 -3568.9681 0 1379600 -3568.9681 -3568.9681 -0.052279523 -0.26630862 0.10116853 0.008301518 -3568.9681 0 1379700 -3568.9681 -3568.9681 9.6455333e-05 0.00032275325 -0.012829258 0.012795871 -3568.9681 0 1379756 -3568.9681 -3568.9681 -0.00019177425 -0.0018930221 5.7661702e-05 0.0012600376 -3568.9681 0 Loop time of 1.33778 on 1 procs for 751 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.86328169 -3568.9681181 -3568.9681181 Force two-norm initial, final = 23.4513 2.51239e-06 Force max component initial, final = 21.464 2.00098e-06 Final line search alpha, max atom move = 1 2.00098e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91919 | 0.91919 | 0.91919 | 0.0 | 68.71 Neigh | 0.25087 | 0.25087 | 0.25087 | 0.0 | 18.75 Comm | 0.054538 | 0.054538 | 0.054538 | 0.0 | 4.08 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1123 | | | 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: 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 = 240 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 : 1379756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379756 -3570.2384 -3570.2384 -6041.9257 4598.7667 -5193.5574 -17530.987 -3570.2384 0 1379800 -3570.312 -3570.312 -949.56563 -2170.6837 -1103.1071 425.0939 -3570.312 0 1379900 -3570.3155 -3570.3155 11.584327 3.5207508 -4.6777836 35.910015 -3570.3155 0 1380000 -3570.3156 -3570.3156 7.4944297 8.0442979 7.4127862 7.0262051 -3570.3156 0 1380100 -3570.3156 -3570.3156 -0.32450765 3.1369937 -3.1935588 -0.91695783 -3570.3156 0 1380200 -3570.3156 -3570.3156 -0.14739607 2.3797657 -2.1005599 -0.72139395 -3570.3156 0 1380300 -3570.3156 -3570.3156 -0.034800944 0.061484714 -0.4331684 0.26728086 -3570.3156 0 1380400 -3570.3156 -3570.3156 0.1006299 0.12229862 0.18336787 -0.0037767982 -3570.3156 0 1380500 -3570.3156 -3570.3156 0.018967751 0.029025262 0.024354439 0.0035235508 -3570.3156 0 1380600 -3570.3156 -3570.3156 0.00057937072 0.00056329692 0.00044946077 0.00072535448 -3570.3156 0 1380700 -3570.3156 -3570.3156 -9.6521108e-06 -1.0911446e-05 -1.6224947e-05 -1.8199404e-06 -3570.3156 0 1380772 -3570.3156 -3570.3156 3.2294598e-09 -4.8669507e-08 6.3278218e-08 -4.9203316e-09 -3570.3156 0 Loop time of 1.66405 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.23837946 -3570.31563674 -3570.31563674 Force two-norm initial, final = 20.6856 1.51175e-10 Force max component initial, final = 18.5338 6.68885e-11 Final line search alpha, max atom move = 1 6.68885e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 72.98 Neigh | 0.23422 | 0.23422 | 0.23422 | 0.0 | 14.08 Comm | 0.066018 | 0.066018 | 0.066018 | 0.0 | 3.97 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.06 Other | | 0.1482 | | | 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: 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 = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380772 -3571.0941 -3571.0941 -3548.5436 4950.8005 -5026.1349 -10570.296 -3571.0941 0 1380800 -3571.1198 -3571.1198 -1057.4855 806.47283 -733.12471 -3245.8045 -3571.1198 0 1380900 -3571.123 -3571.123 -186.53696 -11.772977 -101.04113 -446.79677 -3571.123 0 1381000 -3571.1231 -3571.1231 -45.438274 -57.684704 -21.892655 -56.737463 -3571.1231 0 1381100 -3571.1231 -3571.1231 -4.2878509 -4.1159708 -11.984786 3.2372042 -3571.1231 0 1381200 -3571.1231 -3571.1231 0.0047593695 -2.0097671 -0.40441505 2.4284603 -3571.1231 0 1381300 -3571.1231 -3571.1231 -0.0018578091 0.022052476 -0.029841134 0.0022152302 -3571.1231 0 1381400 -3571.1231 -3571.1231 -0.012609475 -0.014666152 -0.010021601 -0.013140672 -3571.1231 0 1381500 -3571.1231 -3571.1231 -5.8979469e-05 -5.9530509e-05 -6.3627586e-05 -5.3780311e-05 -3571.1231 0 1381600 -3571.1231 -3571.1231 -2.2901222e-07 -1.0040912e-07 -2.2605474e-07 -3.6057281e-07 -3571.1231 0 1381690 -3571.1231 -3571.1231 -7.4123219e-08 -3.0580195e-08 -1.3511382e-07 -5.6675645e-08 -3571.1231 0 Loop time of 1.51712 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.09406186 -3571.12310836 -3571.12310836 Force two-norm initial, final = 13.8585 1.61198e-10 Force max component initial, final = 11.172 1.42804e-10 Final line search alpha, max atom move = 1 1.42804e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 72.34 Neigh | 0.22526 | 0.22526 | 0.22526 | 0.0 | 14.85 Comm | 0.060493 | 0.060493 | 0.060493 | 0.0 | 3.99 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.1327 | | | 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: 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 = 224 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381690 -3571.103 -3571.103 177.33217 4879.1408 -4358.9479 11.803613 -3571.103 0 1381700 -3571.1037 -3571.1037 7.0817691 4.0909346 9.6433456 7.5110272 -3571.1037 0 1381800 -3571.1037 -3571.1037 0.018534215 -0.0035493022 0.069952894 -0.010800948 -3571.1037 0 1381900 -3571.1037 -3571.1037 -7.6451992e-05 -0.0087858148 0.005750761 0.0028056979 -3571.1037 0 1382000 -3571.1037 -3571.1037 1.2048837e-05 2.660797e-05 -0.0004806136 0.00049015214 -3571.1037 0 1382100 -3571.1037 -3571.1037 7.4805383e-07 -2.0892184e-06 4.6169946e-06 -2.8361467e-07 -3571.1037 0 1382158 -3571.1037 -3571.1037 -4.5954379e-07 -1.0996405e-06 -1.2361229e-06 9.5713201e-07 -3571.1037 0 Loop time of 0.637145 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.10302023 -3571.10366553 -3571.10366553 Force two-norm initial, final = 6.91411 2.06774e-09 Force max component initial, final = 5.15613 1.30647e-09 Final line search alpha, max atom move = 1 1.30647e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54402 | 0.54402 | 0.54402 | 0.0 | 85.38 Neigh | 0.005542 | 0.005542 | 0.005542 | 0.0 | 0.87 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 3.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.07 Other | | 0.06455 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1382158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382158 -3570.0985 -3570.0985 4672.3156 4296.6951 -3315.4313 13035.683 -3570.0985 0 1382200 -3570.1365 -3570.1365 -205.45357 -310.36077 -16.924521 -289.07542 -3570.1365 0 1382300 -3570.138 -3570.138 -21.318704 3.8035239 -5.7759602 -61.983676 -3570.138 0 1382400 -3570.138 -3570.138 -5.3985236 28.122323 -39.442857 -4.8750373 -3570.138 0 1382500 -3570.138 -3570.138 22.220543 22.31372 13.094477 31.253432 -3570.138 0 1382600 -3570.138 -3570.138 1.4736679 0.87062556 2.9895031 0.5608749 -3570.138 0 1382700 -3570.138 -3570.138 -0.078579863 -0.048581654 -0.11453272 -0.072625215 -3570.138 0 1382800 -3570.138 -3570.138 0.0097113098 -0.042075935 0.050988624 0.020221241 -3570.138 0 1382900 -3570.138 -3570.138 0.012890843 -0.060476782 0.11370219 -0.014552878 -3570.138 0 1383000 -3570.138 -3570.138 -0.00068444053 -0.0018340555 0.0013457447 -0.0015650107 -3570.138 0 1383100 -3570.138 -3570.138 -5.2476351e-06 -4.95442e-06 -6.5238748e-06 -4.2646104e-06 -3570.138 0 1383200 -3570.138 -3570.138 1.442835e-06 1.8635443e-06 1.3328976e-06 1.1320631e-06 -3570.138 0 1383300 -3570.138 -3570.138 1.9238114e-07 1.806865e-07 9.5908603e-08 3.0054831e-07 -3570.138 0 1383335 -3570.138 -3570.138 -4.1371533e-08 -4.8202235e-08 -3.3443201e-08 -4.2469164e-08 -3570.138 0 Loop time of 1.86058 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.09852532 -3570.13800391 -3570.13800391 Force two-norm initial, final = 15.5103 9.08851e-11 Force max component initial, final = 13.7758 5.0946e-11 Final line search alpha, max atom move = 1 5.0946e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 75.18 Neigh | 0.2219 | 0.2219 | 0.2219 | 0.0 | 11.93 Comm | 0.071755 | 0.071755 | 0.071755 | 0.0 | 3.86 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.06 Other | | 0.1668 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 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 : 1383335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383335 -3568.217 -3568.217 9001.4524 3329.6122 -1958.4387 25633.184 -3568.217 0 1383400 -3568.3547 -3568.3547 -403.84003 -648.1158 75.708307 -639.1126 -3568.3547 0 1383500 -3568.3591 -3568.3591 -85.967881 9.9905845 -144.91281 -122.98142 -3568.3591 0 1383600 -3568.3591 -3568.3591 24.808733 45.047002 45.219388 -15.840191 -3568.3591 0 1383700 -3568.3591 -3568.3591 2.9024911 -12.19373 2.0217008 18.879502 -3568.3591 0 1383800 -3568.3591 -3568.3591 -6.3693129 -9.6456261 -0.27683284 -9.1854799 -3568.3591 0 1383900 -3568.3591 -3568.3591 -0.21602495 -0.15172169 -0.23974468 -0.2566085 -3568.3591 0 1384000 -3568.3591 -3568.3591 0.025292793 0.037046902 0.021186098 0.017645381 -3568.3591 0 1384100 -3568.3591 -3568.3591 -0.0010952981 -0.0017552058 -0.00026560278 -0.0012650858 -3568.3591 0 1384200 -3568.3591 -3568.3591 -5.3748359e-07 -4.926908e-07 3.4304553e-07 -1.4628055e-06 -3568.3591 0 1384226 -3568.3591 -3568.3591 -9.6441233e-07 -3.8169318e-07 -1.2340536e-06 -1.2774902e-06 -3568.3591 0 Loop time of 1.6059 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.21699312 -3568.35910987 -3568.35910987 Force two-norm initial, final = 28.6112 1.94781e-09 Force max component initial, final = 27.0935 1.35016e-09 Final line search alpha, max atom move = 1 1.35016e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 68.94 Neigh | 0.29508 | 0.29508 | 0.29508 | 0.0 | 18.37 Comm | 0.06518 | 0.06518 | 0.06518 | 0.0 | 4.06 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.1375 | | | 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: 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 = 286 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384226 -3565.8207 -3565.8207 12007.632 1923.0005 -720.15164 34820.046 -3565.8207 0 1384300 -3566.0623 -3566.0623 -252.58885 -448.79618 -731.34012 422.36975 -3566.0623 0 1384400 -3566.068 -3566.068 -14.581999 5.0482451 -28.922473 -19.871769 -3566.068 0 1384500 -3566.068 -3566.068 -35.887846 10.061289 -29.704524 -88.020301 -3566.068 0 1384600 -3566.0681 -3566.0681 -29.850569 -34.666489 -29.430535 -25.454684 -3566.0681 0 1384700 -3566.0681 -3566.0681 -2.8667879 -1.8869537 -3.10558 -3.60783 -3566.0681 0 1384800 -3566.0681 -3566.0681 -0.0098335763 -0.17505975 -0.051364648 0.19692367 -3566.0681 0 1384900 -3566.0681 -3566.0681 -0.037810628 -0.096304453 0.023156447 -0.040283878 -3566.0681 0 1385000 -3566.0681 -3566.0681 0.007398222 0.012756084 0.0061732903 0.0032652913 -3566.0681 0 1385100 -3566.0681 -3566.0681 1.0523773e-05 -4.352153e-06 3.3369089e-05 2.5543818e-06 -3566.0681 0 1385200 -3566.0681 -3566.0681 3.7619002e-06 4.9533979e-06 7.2029528e-06 -8.7065027e-07 -3566.0681 0 1385240 -3566.0681 -3566.0681 -6.1983944e-07 -1.3812767e-06 -2.6179927e-07 -2.1644233e-07 -3566.0681 0 Loop time of 1.92236 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.82070273 -3566.06807112 -3566.06807112 Force two-norm initial, final = 38.4942 1.57656e-09 Force max component initial, final = 36.8163 1.46129e-09 Final line search alpha, max atom move = 1 1.46129e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 67.69 Neigh | 0.37603 | 0.37603 | 0.37603 | 0.0 | 19.56 Comm | 0.079015 | 0.079015 | 0.079015 | 0.0 | 4.11 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.06 Other | | 0.1648 | | | 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: 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 = 338 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385240 -3563.2793 -3563.2793 13074.129 283.54827 79.774812 38859.063 -3563.2793 0 1385300 -3563.5764 -3563.5764 -1419.1455 -1112.6156 -355.09762 -2789.7234 -3563.5764 0 1385400 -3563.581 -3563.581 -2.279881 26.445074 -29.36917 -3.9155466 -3563.581 0 1385500 -3563.5812 -3563.5812 -11.008393 -34.217542 33.751444 -32.559081 -3563.5812 0 1385600 -3563.5812 -3563.5812 -4.4075944 -4.3387397 -5.4321844 -3.4518589 -3563.5812 0 1385700 -3563.5812 -3563.5812 -0.11379361 -0.025614819 -0.14375198 -0.17201401 -3563.5812 0 1385800 -3563.5812 -3563.5812 0.032996321 0.11194034 -0.069945408 0.056994036 -3563.5812 0 1385900 -3563.5812 -3563.5812 0.0062678126 -0.024062117 -0.0083583894 0.051223944 -3563.5812 0 1386000 -3563.5812 -3563.5812 -0.0056184572 0.0035809301 -0.011455799 -0.0089805024 -3563.5812 0 1386100 -3563.5812 -3563.5812 -2.9240651e-05 -4.3488328e-05 -1.808718e-05 -2.6146444e-05 -3563.5812 0 1386180 -3563.5812 -3563.5812 -2.6044144e-09 4.2501918e-08 4.0331174e-08 -9.0646336e-08 -3563.5812 0 Loop time of 1.63564 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 = -3563.2793379 -3563.58118673 -3563.58118673 Force two-norm initial, final = 42.8982 1.7792e-10 Force max component initial, final = 41.1058 9.58801e-11 Final line search alpha, max atom move = 1 9.58801e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 70.68 Neigh | 0.26833 | 0.26833 | 0.26833 | 0.0 | 16.40 Comm | 0.065774 | 0.065774 | 0.065774 | 0.0 | 4.02 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.1443 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 254 Dangerous builds = 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 : 1386180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386180 -3560.8332 -3560.8332 13111.902 -680.5125 519.01757 39497.201 -3560.8332 0 1386200 -3561.1003 -3561.1003 -5613.2825 2751.1367 -9922.9299 -9668.0543 -3561.1003 0 1386300 -3561.1354 -3561.1354 15.27096 179.99453 42.049143 -176.2308 -3561.1354 0 1386400 -3561.1361 -3561.1361 44.775305 -19.946973 76.145978 78.126908 -3561.1361 0 1386500 -3561.1361 -3561.1361 14.121197 3.5294585 11.351234 27.482898 -3561.1361 0 1386600 -3561.1361 -3561.1361 -6.1313945 -5.0442345 7.4537733 -20.803722 -3561.1361 0 1386700 -3561.1361 -3561.1361 -0.034040559 2.0643941 -2.5056198 0.339104 -3561.1361 0 1386743 -3561.1361 -3561.1361 0.67356627 1.0486292 0.25068178 0.7213878 -3561.1361 0 Loop time of 1.31197 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.83323344 -3561.13614404 -3561.13614404 Force two-norm initial, final = 43.5721 0.00178047 Force max component initial, final = 41.8026 0.00111056 Final line search alpha, max atom move = 1 0.00111056 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7702 | 0.7702 | 0.7702 | 0.0 | 58.71 Neigh | 0.37974 | 0.37974 | 0.37974 | 0.0 | 28.94 Comm | 0.058212 | 0.058212 | 0.058212 | 0.0 | 4.44 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.05 Other | | 0.103 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386743 -3558.6052 -3558.6052 12220.177 -1426.2974 756.76754 37330.062 -3558.6052 0 1386800 -3558.8645 -3558.8645 2031.0046 1138.1928 2751.2668 2203.5542 -3558.8645 0 1386900 -3558.8736 -3558.8736 30.191373 39.301591 31.373981 19.898547 -3558.8736 0 1387000 -3558.8737 -3558.8737 -6.091103 -21.260288 -1.179387 4.1663661 -3558.8737 0 1387100 -3558.8737 -3558.8737 2.5349992 2.1401868 3.0195863 2.4452244 -3558.8737 0 1387200 -3558.8737 -3558.8737 1.1864182 1.8167502 0.60758 1.1349246 -3558.8737 0 1387300 -3558.8737 -3558.8737 0.080393578 0.037087628 0.050999896 0.15309321 -3558.8737 0 1387400 -3558.8737 -3558.8737 0.0013430864 0.010603897 -0.0099374361 0.0033627984 -3558.8737 0 1387500 -3558.8737 -3558.8737 1.4225581e-05 -0.00075500525 -0.00111186 0.001909542 -3558.8737 0 1387529 -3558.8737 -3558.8737 4.5532074e-05 3.5927614e-05 3.5220475e-05 6.5448134e-05 -3558.8737 0 Loop time of 1.56496 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.60515862 -3558.87371177 -3558.87371177 Force two-norm initial, final = 41.1849 9.00913e-08 Force max component initial, final = 39.5303 6.93032e-08 Final line search alpha, max atom move = 1 6.93032e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 69.03 Neigh | 0.27916 | 0.27916 | 0.27916 | 0.0 | 17.84 Comm | 0.063241 | 0.063241 | 0.063241 | 0.0 | 4.04 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1412 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387529 -3559.5767 -3559.5767 -3524.0426 -758.80268 946.16696 -10759.492 -3559.5767 0 1387600 -3559.602 -3559.602 330.03161 -535.0153 631.80807 893.30205 -3559.602 0 1387700 -3559.6027 -3559.6027 -62.89023 -97.967638 -27.802717 -62.900335 -3559.6027 0 1387800 -3559.6028 -3559.6028 1.730124 2.132795 0.17654866 2.8810285 -3559.6028 0 1387900 -3559.6028 -3559.6028 1.3033049 1.0832443 0.13245035 2.6942202 -3559.6028 0 1388000 -3559.6028 -3559.6028 -1.1108734 -0.21973443 -1.3214511 -1.7914348 -3559.6028 0 1388038 -3559.6028 -3559.6028 0.14136769 -0.39704048 0.25585342 0.56529013 -3559.6028 0 Loop time of 1.05719 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.5766799 -3559.60278633 -3559.60278633 Force two-norm initial, final = 11.9135 0.000875118 Force max component initial, final = 11.3997 0.000598931 Final line search alpha, max atom move = 1 0.000598931 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68035 | 0.68035 | 0.68035 | 0.0 | 64.35 Neigh | 0.2425 | 0.2425 | 0.2425 | 0.0 | 22.94 Comm | 0.04468 | 0.04468 | 0.04468 | 0.0 | 4.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.08896 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1388038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388038 -3557.389 -3557.389 10963.282 -1886.4635 1161.9607 33614.347 -3557.389 0 1388100 -3557.5991 -3557.5991 -135.85232 258.11893 -1261.8927 596.21685 -3557.5991 0 1388200 -3557.6031 -3557.6031 -302.42261 26.475709 -822.65551 -111.08803 -3557.6031 0 1388300 -3557.6043 -3557.6043 -18.497929 -26.790379 1.8385246 -30.541931 -3557.6043 0 1388400 -3557.6043 -3557.6043 0.39776189 -2.0933208 0.69944203 2.5871645 -3557.6043 0 1388500 -3557.6043 -3557.6043 -1.6309716 1.2123776 -1.4988112 -4.6064811 -3557.6043 0 1388600 -3557.6043 -3557.6043 -0.12693982 -0.2596289 0.46222365 -0.58341421 -3557.6043 0 1388700 -3557.6043 -3557.6043 0.62996089 -0.26883542 0.98811549 1.1706026 -3557.6043 0 1388800 -3557.6043 -3557.6043 0.085151103 0.71114293 -0.22273865 -0.23295096 -3557.6043 0 1388900 -3557.6043 -3557.6043 0.048232979 0.064283614 0.027293287 0.053122035 -3557.6043 0 1389000 -3557.6043 -3557.6043 6.6268267e-05 -0.00039091587 0.00016644515 0.00042327552 -3557.6043 0 1389100 -3557.6043 -3557.6043 -2.1371889e-07 2.5687304e-07 -1.1789193e-06 2.8088959e-07 -3557.6043 0 1389171 -3557.6043 -3557.6043 5.0124351e-07 1.2385496e-06 -1.2142759e-06 1.4794569e-06 -3557.6043 0 Loop time of 2.14038 on 1 procs for 1133 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.38900683 -3557.60430455 -3557.60430455 Force two-norm initial, final = 37.084 2.54296e-09 Force max component initial, final = 35.6081 1.56717e-09 Final line search alpha, max atom move = 1 1.56717e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5968 | 1.5968 | 1.5968 | 0.0 | 74.60 Neigh | 0.248 | 0.248 | 0.248 | 0.0 | 11.59 Comm | 0.082911 | 0.082911 | 0.082911 | 0.0 | 3.87 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.07 Other | | 0.2109 | | | 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: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59561 Ave neighs/atom = 513.457 Neighbor list builds = 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 : 1389171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389171 -3555.7218 -3555.7218 9254.0969 -2158.4904 974.99374 28945.787 -3555.7218 0 1389200 -3555.8706 -3555.8706 489.94797 948.73541 668.43897 -147.33047 -3555.8706 0 1389300 -3555.8839 -3555.8839 501.69179 361.50133 249.70849 893.86554 -3555.8839 0 1389400 -3555.8842 -3555.8842 -0.1410063 4.6532654 7.7367474 -12.813032 -3555.8842 0 1389500 -3555.8842 -3555.8842 0.29112585 1.3275358 5.707039 -6.1611973 -3555.8842 0 1389600 -3555.8842 -3555.8842 -0.12729024 1.0314569 -0.4272935 -0.98603415 -3555.8842 0 1389700 -3555.8842 -3555.8842 -0.07674219 -0.19557185 -0.1886284 0.15397369 -3555.8842 0 1389760 -3555.8842 -3555.8842 0.092014813 0.10265453 0.026747124 0.14664279 -3555.8842 0 Loop time of 1.21635 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.72182268 -3555.88420881 -3555.88420881 Force two-norm initial, final = 31.9807 0.000275575 Force max component initial, final = 30.6776 0.000155414 Final line search alpha, max atom move = 1 0.000155414 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80311 | 0.80311 | 0.80311 | 0.0 | 66.03 Neigh | 0.25578 | 0.25578 | 0.25578 | 0.0 | 21.03 Comm | 0.049904 | 0.049904 | 0.049904 | 0.0 | 4.10 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.1067 | | | 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: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 Neighbor list builds = 223 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389760 -3554.3361 -3554.3361 7664.2394 -2094.2475 871.22687 24215.739 -3554.3361 0 1389800 -3554.4443 -3554.4443 422.43914 379.52817 363.87625 523.91301 -3554.4443 0 1389900 -3554.4509 -3554.4509 7.6566845 89.146244 -66.619055 0.44286436 -3554.4509 0 1390000 -3554.4511 -3554.4511 18.167834 29.33515 14.170913 10.997439 -3554.4511 0 1390100 -3554.4511 -3554.4511 0.75665222 -1.3754983 1.5341341 2.1113208 -3554.4511 0 1390200 -3554.4511 -3554.4511 0.099665544 -1.0577243 0.55319595 0.80352497 -3554.4511 0 1390273 -3554.4511 -3554.4511 -0.13899905 0.10029591 -0.2255743 -0.29171877 -3554.4511 0 Loop time of 1.13852 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.33607561 -3554.45114713 -3554.45114713 Force two-norm initial, final = 26.7771 0.00042624 Force max component initial, final = 25.6754 0.000309301 Final line search alpha, max atom move = 1 0.000309301 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 62.81 Neigh | 0.27984 | 0.27984 | 0.27984 | 0.0 | 24.58 Comm | 0.047695 | 0.047695 | 0.047695 | 0.0 | 4.19 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.09518 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390273 -3553.2283 -3553.2283 6210.2126 -1717.9892 780.04005 19568.587 -3553.2283 0 1390300 -3553.2971 -3553.2971 -690.81712 -230.7701 -796.213 -1045.4683 -3553.2971 0 1390400 -3553.3036 -3553.3036 -21.195245 -46.587451 4.0649453 -21.063229 -3553.3036 0 1390500 -3553.3037 -3553.3037 -4.5562903 -7.4490644 -10.824324 4.6045173 -3553.3037 0 1390600 -3553.3037 -3553.3037 -10.351683 -8.4702578 -5.6179622 -16.966829 -3553.3037 0 1390700 -3553.3037 -3553.3037 1.0856945 0.86323205 1.2894801 1.1043715 -3553.3037 0 1390800 -3553.3037 -3553.3037 0.23962727 -0.14995253 0.88947569 -0.020641341 -3553.3037 0 1390900 -3553.3037 -3553.3037 -0.18630329 -0.028726539 -0.26818841 -0.26199491 -3553.3037 0 1391000 -3553.3037 -3553.3037 -0.0023645067 0.0041920208 0.0026354497 -0.013920991 -3553.3037 0 1391021 -3553.3037 -3553.3037 0.24047731 0.27851943 0.38442864 0.058483864 -3553.3037 0 Loop time of 1.54062 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.22825992 -3553.30374173 -3553.30374173 Force two-norm initial, final = 21.6308 0.000512913 Force max component initial, final = 20.7556 0.000407859 Final line search alpha, max atom move = 1 0.000407859 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 67.87 Neigh | 0.29515 | 0.29515 | 0.29515 | 0.0 | 19.16 Comm | 0.062051 | 0.062051 | 0.062051 | 0.0 | 4.03 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.06 Other | | 0.1367 | | | 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: 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 = 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 : 1391021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391021 -3552.3902 -3552.3902 4632.5826 -1432.0894 539.59148 14790.246 -3552.3902 0 1391100 -3552.4333 -3552.4333 80.328221 298.20697 -0.31454671 -56.907754 -3552.4333 0 1391200 -3552.434 -3552.434 -28.246887 -78.940832 61.669247 -67.469075 -3552.434 0 1391300 -3552.434 -3552.434 -23.474916 -166.14439 10.417148 85.302498 -3552.434 0 1391400 -3552.434 -3552.434 7.8525722 16.388572 17.968951 -10.799806 -3552.434 0 1391500 -3552.434 -3552.434 -0.20074343 -4.1516708 0.45994575 3.0894948 -3552.434 0 1391600 -3552.434 -3552.434 -0.13116914 -0.040651456 -0.17411808 -0.17873789 -3552.434 0 1391700 -3552.434 -3552.434 -0.019706984 -0.0097849676 -0.02772124 -0.021614744 -3552.434 0 1391800 -3552.434 -3552.434 -2.2875035e-05 -0.00010346711 -9.1441975e-05 0.00012628398 -3552.434 0 1391900 -3552.434 -3552.434 -8.5578097e-06 -7.2574401e-06 -3.5628572e-06 -1.4853132e-05 -3552.434 0 1391992 -3552.434 -3552.434 -1.1750566e-07 -1.5206905e-07 -2.0040067e-07 -4.7259515e-11 -3552.434 0 Loop time of 1.91318 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.39020265 -3552.43398701 -3552.43398701 Force two-norm initial, final = 16.358 2.89039e-10 Force max component initial, final = 15.6922 2.12666e-10 Final line search alpha, max atom move = 1 2.12666e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 71.26 Neigh | 0.29454 | 0.29454 | 0.29454 | 0.0 | 15.40 Comm | 0.075565 | 0.075565 | 0.075565 | 0.0 | 3.95 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.06 Other | | 0.1783 | | | 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: 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 = 256 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 : 1391992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391992 -3551.813 -3551.813 3190.7714 -1110.929 467.00729 10216.236 -3551.813 0 1392000 -3551.8268 -3551.8268 -1636.1199 -1543.3969 -3753.1489 388.18615 -3551.8268 0 1392100 -3551.8339 -3551.8339 68.443519 160.14967 109.07961 -63.898724 -3551.8339 0 1392200 -3551.8341 -3551.8341 -3.0382732 6.3980259 -23.797455 8.2846099 -3551.8341 0 1392300 -3551.8341 -3551.8341 2.7373712 4.6439217 2.0566131 1.5115787 -3551.8341 0 1392400 -3551.8341 -3551.8341 1.211878 1.041862 1.47682 1.116952 -3551.8341 0 1392500 -3551.8341 -3551.8341 -7.5314392 -8.2514277 -7.2438938 -7.0989961 -3551.8341 0 1392600 -3551.8341 -3551.8341 -0.070734351 -0.054375825 -0.77145276 0.61362553 -3551.8341 0 1392700 -3551.8341 -3551.8341 -9.9078834e-05 0.00016922413 0.0057167141 -0.0061831747 -3551.8341 0 1392800 -3551.8341 -3551.8341 -0.00012363599 -3.8342394e-06 2.3336796e-05 -0.00039041054 -3551.8341 0 1392900 -3551.8341 -3551.8341 1.6269254e-08 -1.2158479e-07 -3.2241629e-08 2.0263418e-07 -3551.8341 0 1392937 -3551.8341 -3551.8341 3.1442755e-07 2.4475375e-07 -4.8210608e-07 1.180635e-06 -3551.8341 0 Loop time of 1.80928 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 = -3551.8130305 -3551.83411401 -3551.83411401 Force two-norm initial, final = 11.3104 1.46159e-09 Force max component initial, final = 10.8417 1.25292e-09 Final line search alpha, max atom move = 1 1.25292e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 71.46 Neigh | 0.27358 | 0.27358 | 0.27358 | 0.0 | 15.12 Comm | 0.071833 | 0.071833 | 0.071833 | 0.0 | 3.97 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.06 Other | | 0.1696 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59434 ave 59434 max 59434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59434 Ave neighs/atom = 512.362 Neighbor list builds = 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 : 1392937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392937 -3551.4901 -3551.4901 1913.4392 -374.64194 267.47729 5847.4823 -3551.4901 0 1393000 -3551.4966 -3551.4966 -307.86113 -311.3435 -336.98023 -275.25964 -3551.4966 0 1393100 -3551.4969 -3551.4969 -0.34813976 -0.52771061 1.3274793 -1.844188 -3551.4969 0 1393200 -3551.4969 -3551.4969 5.5049482 5.1209292 -0.18625364 11.580169 -3551.4969 0 1393300 -3551.4969 -3551.4969 0.1512373 3.2038632 -0.95501083 -1.7951405 -3551.4969 0 1393400 -3551.4969 -3551.4969 -0.20827465 -0.33057575 -0.17893217 -0.11531604 -3551.4969 0 1393444 -3551.4969 -3551.4969 0.021396773 0.027961774 0.011512699 0.024715847 -3551.4969 0 Loop time of 1.06485 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.49005955 -3551.49687801 -3551.49687801 Force two-norm initial, final = 6.44113 4.30898e-05 Force max component initial, final = 6.20651 2.96816e-05 Final line search alpha, max atom move = 1 2.96816e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71916 | 0.71916 | 0.71916 | 0.0 | 67.54 Neigh | 0.205 | 0.205 | 0.205 | 0.0 | 19.25 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 4.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09672 | | | 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: 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 = 166 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 : 1393444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393444 -3551.4192 -3551.4192 353.85157 -161.02246 27.94305 1194.6341 -3551.4192 0 1393500 -3551.4196 -3551.4196 23.314179 4.4836805 16.89933 48.559525 -3551.4196 0 1393600 -3551.4196 -3551.4196 0.54776574 -1.7624924 -0.65613828 4.0619279 -3551.4196 0 1393700 -3551.4196 -3551.4196 2.9062646 3.5372912 0.73273348 4.4487691 -3551.4196 0 1393800 -3551.4196 -3551.4196 -0.11080736 1.7508534 -1.4536172 -0.62965834 -3551.4196 0 1393900 -3551.4196 -3551.4196 -0.37215401 -0.11565087 -0.52854387 -0.47226728 -3551.4196 0 1394000 -3551.4196 -3551.4196 0.029692327 0.048506209 0.1726275 -0.13205672 -3551.4196 0 1394100 -3551.4196 -3551.4196 0.026794439 -0.0080949721 -0.01160379 0.10008208 -3551.4196 0 1394200 -3551.4196 -3551.4196 0.012799826 0.028761183 0.027045615 -0.017407319 -3551.4196 0 1394300 -3551.4196 -3551.4196 3.6225943e-05 3.2892376e-05 -2.8683473e-05 0.00010446893 -3551.4196 0 1394351 -3551.4196 -3551.4196 -5.9239848e-08 -2.1963498e-07 6.1445394e-08 -1.9529961e-08 -3551.4196 0 Loop time of 1.63576 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.41923471 -3551.41957565 -3551.41957565 Force two-norm initial, final = 1.33435 5.39143e-10 Force max component initial, final = 1.26811 2.33148e-10 Final line search alpha, max atom move = 1 2.33148e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2776 | 1.2776 | 1.2776 | 0.0 | 78.10 Neigh | 0.13052 | 0.13052 | 0.13052 | 0.0 | 7.98 Comm | 0.061599 | 0.061599 | 0.061599 | 0.0 | 3.77 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.06 Other | | 0.1649 | | | 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: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394351 -3551.5982 -3551.5982 -892.23717 338.8073 -109.08134 -2906.4375 -3551.5982 0 1394400 -3551.5999 -3551.5999 -76.037818 -98.759288 -308.61463 179.26046 -3551.5999 0 1394500 -3551.6 -3551.6 -38.632219 3.3635811 -113.22427 -6.0359703 -3551.6 0 1394600 -3551.6 -3551.6 3.917042 5.8588579 0.97690912 4.915359 -3551.6 0 1394700 -3551.6 -3551.6 0.87914616 0.67114417 0.61145818 1.3548361 -3551.6 0 1394800 -3551.6 -3551.6 0.084246951 0.047538693 0.29936672 -0.094164564 -3551.6 0 1394801 -3551.6 -3551.6 -0.021897544 0.031905674 -0.032920431 -0.064677874 -3551.6 0 Loop time of 0.94699 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.59817592 -3551.59999416 -3551.59999416 Force two-norm initial, final = 3.22089 0.000100754 Force max component initial, final = 3.08525 6.8657e-05 Final line search alpha, max atom move = 1 6.8657e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64085 | 0.64085 | 0.64085 | 0.0 | 67.67 Neigh | 0.18375 | 0.18375 | 0.18375 | 0.0 | 19.40 Comm | 0.038055 | 0.038055 | 0.038055 | 0.0 | 4.02 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.08365 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 152 Dangerous builds = 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 : 1394801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394801 -3552.0288 -3552.0288 -2108.7256 872.75456 -168.03016 -7030.9013 -3552.0288 0 1394900 -3552.0396 -3552.0396 29.464664 32.985794 64.589339 -9.1811395 -3552.0396 0 1395000 -3552.0396 -3552.0396 5.6980133 9.3359479 2.3248257 5.4332664 -3552.0396 0 1395100 -3552.0396 -3552.0396 -6.8633813 -14.56585 -32.196093 26.171799 -3552.0396 0 1395200 -3552.0396 -3552.0396 -0.00039504841 -1.5542793 0.65965637 0.89343776 -3552.0396 0 1395300 -3552.0396 -3552.0396 -0.0086382146 -0.033682736 0.016534578 -0.0087664858 -3552.0396 0 1395327 -3552.0396 -3552.0396 0.25223444 0.21847084 0.34655583 0.19167665 -3552.0396 0 Loop time of 1.14663 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.028843 -3552.03963573 -3552.03963573 Force two-norm initial, final = 7.79322 0.000482627 Force max component initial, final = 7.4631 0.000367821 Final line search alpha, max atom move = 1 0.000367821 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74288 | 0.74288 | 0.74288 | 0.0 | 64.79 Neigh | 0.25857 | 0.25857 | 0.25857 | 0.0 | 22.55 Comm | 0.0466 | 0.0466 | 0.0466 | 0.0 | 4.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.05 Other | | 0.09785 | | | 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: 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 = 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 : 1395327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395327 -3552.7165 -3552.7165 -3495.1885 1042.3035 -406.54045 -11121.329 -3552.7165 0 1395400 -3552.7434 -3552.7434 427.71781 93.003624 599.1571 590.99271 -3552.7434 0 1395500 -3552.7439 -3552.7439 -118.62128 -112.43604 -17.329077 -226.09873 -3552.7439 0 1395600 -3552.7439 -3552.7439 -29.707455 -67.152659 -6.9503325 -15.019373 -3552.7439 0 1395700 -3552.7439 -3552.7439 -2.539916 -5.3530048 -4.1746433 1.9079001 -3552.7439 0 1395800 -3552.7439 -3552.7439 -2.4833854 -5.5808033 1.6458728 -3.5152259 -3552.7439 0 1395900 -3552.7439 -3552.7439 -0.0037304103 -0.068405199 -0.022793579 0.080007547 -3552.7439 0 1396000 -3552.7439 -3552.7439 -0.8560616 -0.85435237 -0.67864233 -1.0351901 -3552.7439 0 1396100 -3552.7439 -3552.7439 -0.0010962649 0.0011808602 -0.0028452673 -0.0016243877 -3552.7439 0 1396198 -3552.7439 -3552.7439 5.3547968e-07 -5.4033058e-06 5.2279605e-06 1.7817844e-06 -3552.7439 0 Loop time of 1.69635 on 1 procs for 871 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.7164927 -3552.74392225 -3552.74392225 Force two-norm initial, final = 12.2921 9.39969e-09 Force max component initial, final = 11.8036 5.73361e-09 Final line search alpha, max atom move = 1 5.73361e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 70.08 Neigh | 0.29022 | 0.29022 | 0.29022 | 0.0 | 17.11 Comm | 0.066211 | 0.066211 | 0.066211 | 0.0 | 3.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1499 | | | 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: 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 = 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 : 1396198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396198 -3553.6684 -3553.6684 -4784.2104 1274.9834 -556.4656 -15071.149 -3553.6684 0 1396200 -3553.6715 -3553.6715 -2304.1408 -3472.8785 -3238.0372 -201.50657 -3553.6715 0 1396300 -3553.7195 -3553.7195 1042.8752 1134.7855 960.33163 1033.5086 -3553.7195 0 1396400 -3553.7199 -3553.7199 -14.719978 -24.699782 -1.162919 -18.297233 -3553.7199 0 1396500 -3553.7199 -3553.7199 6.279999 5.5526305 7.8015541 5.4858124 -3553.7199 0 1396600 -3553.7199 -3553.7199 1.0105452 2.4848453 -0.51017262 1.0569629 -3553.7199 0 1396700 -3553.7199 -3553.7199 -0.33304749 1.7634691 -2.4154621 -0.34714945 -3553.7199 0 1396800 -3553.7199 -3553.7199 -0.0058270391 -0.0060367608 0.035330652 -0.046775009 -3553.7199 0 1396900 -3553.7199 -3553.7199 0.012014072 0.021713617 -0.010376522 0.024705121 -3553.7199 0 1397000 -3553.7199 -3553.7199 0.0019979117 0.0012255556 0.0027780995 0.00199008 -3553.7199 0 1397100 -3553.7199 -3553.7199 5.1273336e-06 3.3643364e-05 5.0068403e-05 -6.8329766e-05 -3553.7199 0 1397200 -3553.7199 -3553.7199 -7.8255309e-07 -1.0211713e-06 -3.7424819e-07 -9.5223977e-07 -3553.7199 0 1397284 -3553.7199 -3553.7199 2.7509648e-07 -3.7746555e-08 4.298361e-07 4.3319989e-07 -3553.7199 0 Loop time of 2.05926 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.66844351 -3553.71987831 -3553.71987831 Force two-norm initial, final = 16.6479 6.551e-10 Force max component initial, final = 15.9927 4.59688e-10 Final line search alpha, max atom move = 1 4.59688e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 74.89 Neigh | 0.23918 | 0.23918 | 0.23918 | 0.0 | 11.61 Comm | 0.078346 | 0.078346 | 0.078346 | 0.0 | 3.80 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.06 Other | | 0.198 | | | 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: 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 = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397284 -3554.8935 -3554.8935 -6028.2001 1552.0256 -743.48306 -18893.143 -3554.8935 0 1397300 -3554.9628 -3554.9628 -3516.7353 -3030.2333 -4067.033 -3452.9397 -3554.9628 0 1397400 -3554.9756 -3554.9756 -41.534906 -43.454243 -3.0362861 -78.114189 -3554.9756 0 1397500 -3554.9761 -3554.9761 78.287928 26.147341 118.65861 90.057837 -3554.9761 0 1397600 -3554.9761 -3554.9761 -7.5557958 11.781706 -31.661149 -2.787944 -3554.9761 0 1397700 -3554.9761 -3554.9761 0.80808611 -1.1932083 1.9788509 1.6386157 -3554.9761 0 1397800 -3554.9761 -3554.9761 -0.22747295 -0.1168589 0.35128465 -0.9168446 -3554.9761 0 1397900 -3554.9761 -3554.9761 -0.046027706 -0.15305712 0.046273839 -0.031299839 -3554.9761 0 1398000 -3554.9761 -3554.9761 -0.00067733098 -0.0056672323 -0.0073858248 0.011021064 -3554.9761 0 1398100 -3554.9761 -3554.9761 -1.91629e-05 7.6184764e-05 1.436282e-07 -0.00013381709 -3554.9761 0 1398200 -3554.9761 -3554.9761 -1.6679167e-06 -6.7999643e-07 -2.3799732e-06 -1.9437805e-06 -3554.9761 0 1398274 -3554.9761 -3554.9761 -1.2132211e-07 -1.5408801e-07 -9.5754705e-08 -1.141236e-07 -3554.9761 0 Loop time of 1.91252 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.89348291 -3554.97608087 -3554.97608087 Force two-norm initial, final = 20.8717 2.43886e-10 Force max component initial, final = 20.0432 1.63409e-10 Final line search alpha, max atom move = 1 1.63409e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 71.80 Neigh | 0.28934 | 0.28934 | 0.28934 | 0.0 | 15.13 Comm | 0.074381 | 0.074381 | 0.074381 | 0.0 | 3.89 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.06 Other | | 0.1743 | | | 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: 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 = 248 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398274 -3556.398 -3556.398 -7211.1688 1689.0894 -798.80952 -22523.786 -3556.398 0 1398300 -3556.5039 -3556.5039 3042.5545 5522.4035 3620.4625 -15.202647 -3556.5039 0 1398400 -3556.5177 -3556.5177 -222.93786 -66.994542 35.51994 -637.33898 -3556.5177 0 1398500 -3556.5181 -3556.5181 37.507298 -7.5096454 79.150729 40.880809 -3556.5181 0 1398600 -3556.5182 -3556.5182 -5.5569697 -9.6031485 5.9389306 -13.006691 -3556.5182 0 1398700 -3556.5182 -3556.5182 16.196447 32.223883 -9.4077218 25.773179 -3556.5182 0 1398800 -3556.5182 -3556.5182 1.244577 1.2890953 3.4809813 -1.0363456 -3556.5182 0 1398900 -3556.5182 -3556.5182 0.010247715 0.016558519 0.015231415 -0.0010467874 -3556.5182 0 1399000 -3556.5182 -3556.5182 0.0014007476 0.0038521617 -0.02585551 0.026205591 -3556.5182 0 1399100 -3556.5182 -3556.5182 -1.6231532e-05 -0.0006558503 0.00066727224 -6.0116538e-05 -3556.5182 0 1399200 -3556.5182 -3556.5182 -2.8935953e-07 -7.3491949e-08 -5.3566513e-07 -2.589215e-07 -3556.5182 0 1399267 -3556.5182 -3556.5182 1.9251628e-08 8.4552586e-09 -4.1113132e-08 9.0412758e-08 -3556.5182 0 Loop time of 2.05745 on 1 procs for 993 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.39798194 -3556.518163 -3556.518163 Force two-norm initial, final = 24.8727 1.20092e-10 Force max component initial, final = 23.8871 9.58857e-11 Final line search alpha, max atom move = 1 9.58857e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 68.10 Neigh | 0.39012 | 0.39012 | 0.39012 | 0.0 | 18.96 Comm | 0.082663 | 0.082663 | 0.082663 | 0.0 | 4.02 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.06 Other | | 0.1821 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332 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 : 1399267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399267 -3558.1844 -3558.1844 -8412.0339 1656.5491 -1000.1055 -25892.545 -3558.1844 0 1399300 -3558.3309 -3558.3309 -3060.9874 -571.92556 -1894.9942 -6716.0425 -3558.3309 0 1399400 -3558.3466 -3558.3466 -49.010449 -193.46542 75.48447 -29.050401 -3558.3466 0 1399500 -3558.3467 -3558.3467 -5.8995494 27.183721 -64.896744 20.014375 -3558.3467 0 1399600 -3558.3467 -3558.3467 -0.40374143 0.79081156 10.750325 -12.752361 -3558.3467 0 1399700 -3558.3467 -3558.3467 -5.1586649 -7.2462108 2.1809373 -10.410721 -3558.3467 0 1399800 -3558.3467 -3558.3467 1.0544971 1.123069 2.3489571 -0.30853479 -3558.3467 0 1399900 -3558.3467 -3558.3467 -0.20462868 0.24741487 -0.29197181 -0.56932911 -3558.3467 0 1400000 -3558.3467 -3558.3467 0.0055683801 0.0093401886 0.018726022 -0.01136107 -3558.3467 0 1400100 -3558.3467 -3558.3467 -7.2260958e-05 -0.00013945098 -0.00014735852 7.0026626e-05 -3558.3467 0 1400200 -3558.3467 -3558.3467 3.5591127e-05 6.9309623e-05 2.6158049e-05 1.1305709e-05 -3558.3467 0 1400300 -3558.3467 -3558.3467 -1.1049908e-07 -3.4734435e-07 -2.2190247e-07 2.3774959e-07 -3558.3467 0 1400373 -3558.3467 -3558.3467 7.0125049e-08 6.0667915e-08 8.7514824e-08 6.2192408e-08 -3558.3467 0 Loop time of 2.22637 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.1844301 -3558.34672476 -3558.34672476 Force two-norm initial, final = 28.5824 1.74895e-10 Force max component initial, final = 27.449 9.27384e-11 Final line search alpha, max atom move = 1 9.27384e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 70.03 Neigh | 0.37571 | 0.37571 | 0.37571 | 0.0 | 16.88 Comm | 0.08827 | 0.08827 | 0.08827 | 0.0 | 3.96 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.06 Other | | 0.2016 | | | 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: 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 = 304 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400373 -3560.2366 -3560.2366 -9474.372 1499.4885 -961.46355 -28961.141 -3560.2366 0 1400400 -3560.4181 -3560.4181 1756.7028 421.29909 870.49469 3978.3145 -3560.4181 0 1400500 -3560.439 -3560.439 395.97809 1090.1582 -1882.3742 1980.1502 -3560.439 0 1400600 -3560.4408 -3560.4408 -4.3009774 -5.6299753 21.733797 -29.006754 -3560.4408 0 1400700 -3560.4408 -3560.4408 -22.743899 27.00173 -54.093546 -41.139879 -3560.4408 0 1400800 -3560.4409 -3560.4409 -4.4159122 9.1722563 -7.6178544 -14.802139 -3560.4409 0 1400900 -3560.4409 -3560.4409 -0.38543295 -3.2754082 0.3349559 1.7841535 -3560.4409 0 1401000 -3560.4409 -3560.4409 1.2523741 -1.1211102 1.5851537 3.293079 -3560.4409 0 1401100 -3560.4409 -3560.4409 0.075614939 0.11195832 0.17945584 -0.064569333 -3560.4409 0 1401200 -3560.4409 -3560.4409 -0.0008838688 -0.0030237693 0.0027490598 -0.0023768969 -3560.4409 0 1401300 -3560.4409 -3560.4409 -0.0003131939 -0.00068259182 0.00010715324 -0.00036414312 -3560.4409 0 1401400 -3560.4409 -3560.4409 -2.779402e-06 -8.6494374e-07 -4.4563245e-06 -3.0169377e-06 -3560.4409 0 1401423 -3560.4409 -3560.4409 7.6971443e-07 -2.8910929e-07 4.4501724e-07 2.1532353e-06 -3560.4409 0 Loop time of 2.16542 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.23659371 -3560.44086329 -3560.44086329 Force two-norm initial, final = 31.9342 2.61547e-09 Force max component initial, final = 30.6882 2.28171e-09 Final line search alpha, max atom move = 1 2.28171e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4986 | 1.4986 | 1.4986 | 0.0 | 69.21 Neigh | 0.38345 | 0.38345 | 0.38345 | 0.0 | 17.71 Comm | 0.08668 | 0.08668 | 0.08668 | 0.0 | 4.00 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.06 Other | | 0.1951 | | | 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 = 315 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 : 1401423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401423 -3562.5038 -3562.5038 -10097.407 1098.7581 -861.89382 -30529.084 -3562.5038 0 1401500 -3562.7334 -3562.7334 -438.14002 34.194758 -194.77967 -1153.8351 -3562.7334 0 1401600 -3562.7391 -3562.7391 -48.00102 -60.109014 -38.735008 -45.159039 -3562.7391 0 1401700 -3562.7393 -3562.7393 -34.87589 -86.030819 20.841355 -39.438206 -3562.7393 0 1401800 -3562.7393 -3562.7393 -31.21681 -80.95034 -2.2356614 -10.464427 -3562.7393 0 1401900 -3562.7393 -3562.7393 -3.3083279 -5.7042336 -1.0697352 -3.1510149 -3562.7393 0 1402000 -3562.7393 -3562.7393 36.185648 12.378423 35.015705 61.162815 -3562.7393 0 1402100 -3562.7393 -3562.7393 -0.6652184 -0.30692672 -0.060707051 -1.6280214 -3562.7393 0 1402200 -3562.7393 -3562.7393 0.014474924 0.014709634 0.016510812 0.012204326 -3562.7393 0 1402300 -3562.7393 -3562.7393 0.0022547503 0.0026269135 -0.0064015441 0.010538881 -3562.7393 0 1402400 -3562.7393 -3562.7393 0.00015904403 0.00012444206 0.00022881102 0.00012387903 -3562.7393 0 1402500 -3562.7393 -3562.7393 9.9430459e-06 9.955305e-05 1.989068e-05 -8.9614592e-05 -3562.7393 0 1402600 -3562.7393 -3562.7393 -2.2822397e-08 2.8970655e-08 8.1103215e-08 -1.7854106e-07 -3562.7393 0 1402628 -3562.7393 -3562.7393 -5.7593315e-07 -7.0888358e-07 -1.1572747e-06 1.3835879e-07 -3562.7393 0 Loop time of 2.44018 on 1 procs for 1205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.5038368 -3562.7393183 -3562.7393183 Force two-norm initial, final = 33.6781 1.45388e-09 Force max component initial, final = 32.3336 1.22512e-09 Final line search alpha, max atom move = 1 1.22512e-09 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.691 | 1.691 | 1.691 | 0.0 | 69.30 Neigh | 0.43193 | 0.43193 | 0.43193 | 0.0 | 17.70 Comm | 0.097041 | 0.097041 | 0.097041 | 0.0 | 3.98 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.06 Other | | 0.2185 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 366 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402628 -3564.8763 -3564.8763 -10335.947 453.52575 -631.40981 -30829.958 -3564.8763 0 1402700 -3565.1166 -3565.1166 -1392.0729 -504.72669 -435.81188 -3235.6801 -3565.1166 0 1402800 -3565.1209 -3565.1209 -187.65454 117.18447 -269.61636 -410.53171 -3565.1209 0 1402900 -3565.1211 -3565.1211 106.81448 82.11702 63.89562 174.43079 -3565.1211 0 1403000 -3565.1211 -3565.1211 -2.8861991 -3.1813778 -1.8548393 -3.6223802 -3565.1211 0 1403100 -3565.1211 -3565.1211 -7.9565362 -7.3872612 -2.2189042 -14.263443 -3565.1211 0 1403200 -3565.1211 -3565.1211 -0.18030742 0.034488662 -0.79690763 0.2214967 -3565.1211 0 1403300 -3565.1211 -3565.1211 -0.13465585 -0.109559 -0.034745563 -0.25966299 -3565.1211 0 1403400 -3565.1211 -3565.1211 0.00098158934 -0.00047848605 0.0012929289 0.0021303252 -3565.1211 0 1403500 -3565.1211 -3565.1211 5.0215578e-07 -1.16567e-07 9.9648503e-07 6.2654929e-07 -3565.1211 0 1403600 -3565.1211 -3565.1211 1.815889e-07 5.0162973e-07 -1.3118419e-07 1.7432118e-07 -3565.1211 0 1403629 -3565.1211 -3565.1211 2.5958739e-08 9.2979786e-09 5.8141471e-08 1.0436767e-08 -3565.1211 0 Loop time of 2.05652 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 = -3564.8762844 -3565.12110449 -3565.12110449 Force two-norm initial, final = 34.0074 8.60793e-11 Force max component initial, final = 32.6355 6.15185e-11 Final line search alpha, max atom move = 1 6.15185e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 69.24 Neigh | 0.36757 | 0.36757 | 0.36757 | 0.0 | 17.87 Comm | 0.0814 | 0.0814 | 0.0814 | 0.0 | 3.96 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.06 Other | | 0.1822 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 318 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403629 -3567.167 -3567.167 -9729.5079 -363.24099 -112.12987 -28713.153 -3567.167 0 1403700 -3567.3778 -3567.3778 -197.1705 -191.27258 -391.90645 -8.3324806 -3567.3778 0 1403800 -3567.3816 -3567.3816 -2.4251655 4.2556275 13.633008 -25.164133 -3567.3816 0 1403900 -3567.3817 -3567.3817 -49.258637 -78.496306 -36.713113 -32.566491 -3567.3817 0 1404000 -3567.3817 -3567.3817 20.735758 -6.6665208 28.124949 40.748847 -3567.3817 0 1404100 -3567.3817 -3567.3817 0.28335078 2.2781083 -1.7197936 0.29173765 -3567.3817 0 1404173 -3567.3817 -3567.3817 -0.00018309182 0.0030692564 0.0035825428 -0.0072010746 -3567.3817 0 Loop time of 1.19118 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.16695563 -3567.38169612 -3567.38169612 Force two-norm initial, final = 31.6888 4.46256e-05 Force max component initial, final = 30.3792 9.1605e-06 Final line search alpha, max atom move = 1 9.1605e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75836 | 0.75836 | 0.75836 | 0.0 | 63.66 Neigh | 0.28584 | 0.28584 | 0.28584 | 0.0 | 24.00 Comm | 0.048722 | 0.048722 | 0.048722 | 0.0 | 4.09 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.09746 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 244 Dangerous builds = 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 : 1404173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404173 -3569.087 -3569.087 -8056.8774 -1548.7773 750.52159 -23372.377 -3569.087 0 1404200 -3569.2152 -3569.2152 -3770.437 -5101.5602 -1081.4198 -5128.3311 -3569.2152 0 1404300 -3569.2283 -3569.2283 -75.018797 -121.37856 42.340332 -146.01816 -3569.2283 0 1404400 -3569.2285 -3569.2285 -27.847527 -52.270122 9.5847438 -40.857203 -3569.2285 0 1404500 -3569.2285 -3569.2285 -3.316067 -3.9612737 -8.8109739 2.8240466 -3569.2285 0 1404600 -3569.2285 -3569.2285 2.5036909 6.3093654 -5.908621 7.1103282 -3569.2285 0 1404700 -3569.2285 -3569.2285 -2.7692921 -2.2983426 -3.9758708 -2.0336628 -3569.2285 0 1404800 -3569.2285 -3569.2285 0.10350735 0.16286265 0.016100774 0.13155864 -3569.2285 0 1404813 -3569.2285 -3569.2285 -0.06248526 -0.0072601235 -0.047567828 -0.13262783 -3569.2285 0 Loop time of 1.42795 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 = -3569.0869639 -3569.22853409 -3569.22853409 Force two-norm initial, final = 25.8688 0.000234934 Force max component initial, final = 24.7171 0.00014027 Final line search alpha, max atom move = 1 0.00014027 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91734 | 0.91734 | 0.91734 | 0.0 | 64.24 Neigh | 0.33129 | 0.33129 | 0.33129 | 0.0 | 23.20 Comm | 0.058347 | 0.058347 | 0.058347 | 0.0 | 4.09 Output | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.05 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.1195 | | | 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: 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 = 274 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 : 1404813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404813 -3570.2931 -3570.2931 -4986.9971 -2719.8895 1898.1787 -14139.28 -3570.2931 0 1404900 -3570.3434 -3570.3434 -28.01153 -29.87695 -79.229275 25.071635 -3570.3434 0 1405000 -3570.3442 -3570.3442 164.9309 140.08436 161.94691 192.76143 -3570.3442 0 1405100 -3570.3443 -3570.3443 -8.8925453 4.5137339 -17.15734 -14.03403 -3570.3443 0 1405200 -3570.3443 -3570.3443 -4.7891786 -7.4333138 -2.9316152 -4.0026068 -3570.3443 0 1405300 -3570.3443 -3570.3443 -0.024941547 -0.053517953 -0.24349168 0.22218499 -3570.3443 0 1405400 -3570.3443 -3570.3443 -0.14968021 -0.58408701 0.41408682 -0.27904044 -3570.3443 0 1405500 -3570.3443 -3570.3443 -0.019561918 0.068470469 -0.017891176 -0.10926505 -3570.3443 0 1405600 -3570.3443 -3570.3443 0.0022755534 0.028875066 -0.036422325 0.014373919 -3570.3443 0 1405700 -3570.3443 -3570.3443 0.01054586 0.013559684 0.0095281368 0.0085497577 -3570.3443 0 1405800 -3570.3443 -3570.3443 2.1484843e-05 -3.8170632e-05 -2.8239731e-05 0.00013086489 -3570.3443 0 1405900 -3570.3443 -3570.3443 -0.00012424855 -5.9820949e-05 -3.8434801e-05 -0.0002744899 -3570.3443 0 1406000 -3570.3443 -3570.3443 -3.5107359e-07 -3.3907292e-07 -4.2007591e-07 -2.9407194e-07 -3570.3443 0 1406078 -3570.3443 -3570.3443 3.9624817e-08 9.1656645e-08 1.4514401e-08 1.2703404e-08 -3570.3443 0 Loop time of 2.40911 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.29309712 -3570.34426207 -3570.34426207 Force two-norm initial, final = 16.0176 1.18274e-10 Force max component initial, final = 14.9474 9.68745e-11 Final line search alpha, max atom move = 1 9.68745e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8053 | 1.8053 | 1.8053 | 0.0 | 74.94 Neigh | 0.28071 | 0.28071 | 0.28071 | 0.0 | 11.65 Comm | 0.090977 | 0.090977 | 0.090977 | 0.0 | 3.78 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.06 Other | | 0.2303 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 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 : 1406078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406078 -3570.5335 -3570.5335 -1050.0327 -3847.0851 3158.412 -2461.425 -3570.5335 0 1406100 -3570.5351 -3570.5351 -32.183161 617.27425 -566.55155 -147.27218 -3570.5351 0 1406200 -3570.5352 -3570.5352 10.360521 -7.926268 18.485325 20.522505 -3570.5352 0 1406300 -3570.5352 -3570.5352 -6.7416421 -4.1454612 -14.300792 -1.7786732 -3570.5352 0 1406400 -3570.5352 -3570.5352 1.372261 5.3324701 6.139927 -7.355614 -3570.5352 0 1406437 -3570.5352 -3570.5352 -0.086262211 -0.06430183 -0.11007017 -0.084414632 -3570.5352 0 Loop time of 0.795602 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.53349679 -3570.5352278 -3570.5352278 Force two-norm initial, final = 5.91902 0.000183737 Force max component initial, final = 4.0661 0.000116321 Final line search alpha, max atom move = 1 0.000116321 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50587 | 0.50587 | 0.50587 | 0.0 | 63.58 Neigh | 0.19167 | 0.19167 | 0.19167 | 0.0 | 24.09 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 4.10 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.06 Other | | 0.06487 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 156 Dangerous builds = 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 : 1406437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406437 -3569.8289 -3569.8289 3135.1529 -4497.96 4323.4531 9579.9657 -3569.8289 0 1406500 -3569.85 -3569.85 105.85729 198.56881 -8.9999707 128.00303 -3569.85 0 1406600 -3569.8509 -3569.8509 19.904254 32.00585 -33.424888 61.131799 -3569.8509 0 1406700 -3569.8509 -3569.8509 -0.25323755 13.500185 -4.6553607 -9.6045372 -3569.8509 0 1406800 -3569.8509 -3569.8509 -1.4146676 -4.9524048 -0.52817004 1.2365719 -3569.8509 0 1406900 -3569.8509 -3569.8509 0.068341517 0.053906269 0.22298695 -0.071868664 -3569.8509 0 1407000 -3569.8509 -3569.8509 0.019451655 0.00075845107 -0.0031098352 0.060706349 -3569.8509 0 1407100 -3569.8509 -3569.8509 0.047547646 -0.12275741 0.12439403 0.14100632 -3569.8509 0 1407200 -3569.8509 -3569.8509 -0.023289516 -0.025750959 0.0024533048 -0.046570893 -3569.8509 0 1407300 -3569.8509 -3569.8509 -7.8455272e-05 -6.1494003e-05 -8.8785123e-05 -8.5086689e-05 -3569.8509 0 1407400 -3569.8509 -3569.8509 3.3326313e-06 3.0686727e-06 4.3651045e-06 2.5641168e-06 -3569.8509 0 1407500 -3569.8509 -3569.8509 1.226112e-07 3.7088101e-07 1.4520766e-07 -1.4825507e-07 -3569.8509 0 Loop time of 1.98375 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.82885394 -3569.85090357 -3569.85090357 Force two-norm initial, final = 12.4744 4.52224e-10 Force max component initial, final = 10.1249 3.92091e-10 Final line search alpha, max atom move = 1 3.92091e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4894 | 1.4894 | 1.4894 | 0.0 | 75.08 Neigh | 0.2271 | 0.2271 | 0.2271 | 0.0 | 11.45 Comm | 0.07605 | 0.07605 | 0.07605 | 0.0 | 3.83 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.06 Other | | 0.1897 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 192 Dangerous builds = 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 : 1407500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407500 -3568.4625 -3568.4625 6279.3184 -4812.3282 4992.1694 18658.114 -3568.4625 0 1407600 -3568.5405 -3568.5405 -453.20287 -734.71097 252.34428 -877.24191 -3568.5405 0 1407700 -3568.5412 -3568.5412 -59.005775 -98.666239 -25.184729 -53.166357 -3568.5412 0 1407800 -3568.5413 -3568.5413 21.830179 52.169646 3.3483348 9.9725557 -3568.5413 0 1407900 -3568.5413 -3568.5413 -24.986781 -8.3018081 -28.814184 -37.844351 -3568.5413 0 1408000 -3568.5413 -3568.5413 10.385111 13.544454 10.805723 6.8051552 -3568.5413 0 1408100 -3568.5413 -3568.5413 -0.3861813 -3.862127 0.31027779 2.3933053 -3568.5413 0 1408200 -3568.5413 -3568.5413 0.026276489 -0.51771282 0.4198473 0.17669499 -3568.5413 0 1408300 -3568.5413 -3568.5413 -0.022038708 -0.15430691 0.056132037 0.032058748 -3568.5413 0 1408400 -3568.5413 -3568.5413 -0.0055773201 -0.030380362 0.010245668 0.0034027337 -3568.5413 0 1408500 -3568.5413 -3568.5413 -0.00098806988 -0.0018022232 -8.4671063e-06 -0.0011535194 -3568.5413 0 1408600 -3568.5413 -3568.5413 1.1667597e-05 2.7008254e-05 -1.4690546e-05 2.2685084e-05 -3568.5413 0 1408700 -3568.5413 -3568.5413 1.7116064e-07 2.8081172e-07 3.4769854e-07 -1.1502833e-07 -3568.5413 0 1408758 -3568.5413 -3568.5413 2.5773836e-08 1.344823e-07 2.4941968e-07 -3.0658046e-07 -3568.5413 0 Loop time of 2.47817 on 1 procs for 1258 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.46251203 -3568.54126575 -3568.54126575 Force two-norm initial, final = 21.8907 4.95546e-10 Force max component initial, final = 19.7219 3.24038e-10 Final line search alpha, max atom move = 1 3.24038e-10 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7617 | 1.7617 | 1.7617 | 0.0 | 71.09 Neigh | 0.38957 | 0.38957 | 0.38957 | 0.0 | 15.72 Comm | 0.097751 | 0.097751 | 0.097751 | 0.0 | 3.94 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.06 Other | | 0.2275 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 326 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 : 1408758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408758 -3566.7979 -3566.7979 8207.8557 -4421.7799 5085.4471 23959.9 -3566.7979 0 1408800 -3566.9133 -3566.9133 -19.562258 266.09636 -745.4388 420.65566 -3566.9133 0 1408900 -3566.9205 -3566.9205 -28.998112 -57.367105 -31.770523 2.1432916 -3566.9205 0 1409000 -3566.9206 -3566.9206 38.905596 90.819298 -27.941487 53.838976 -3566.9206 0 1409100 -3566.9206 -3566.9206 6.0753581 23.598647 -14.834326 9.4617529 -3566.9206 0 1409200 -3566.9206 -3566.9206 -2.1600841 -2.9005628 3.8622452 -7.4419346 -3566.9206 0 1409300 -3566.9206 -3566.9206 4.1417422 16.950268 -10.687635 6.162594 -3566.9206 0 1409400 -3566.9206 -3566.9206 0.052249363 -0.20768002 0.76712724 -0.40269913 -3566.9206 0 1409500 -3566.9206 -3566.9206 -0.39093568 -0.54838773 -1.0225045 0.39808514 -3566.9206 0 1409600 -3566.9206 -3566.9206 -0.20015372 -0.13548566 -0.043555136 -0.42142037 -3566.9206 0 1409632 -3566.9206 -3566.9206 -0.085886859 -0.004086081 -0.11652405 -0.13705044 -3566.9206 0 Loop time of 1.8534 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.79792034 -3566.92063826 -3566.92063826 Force two-norm initial, final = 27.3973 0.000301413 Force max component initial, final = 25.3323 0.000144891 Final line search alpha, max atom move = 1 0.000144891 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 67.05 Neigh | 0.3711 | 0.3711 | 0.3711 | 0.0 | 20.02 Comm | 0.075031 | 0.075031 | 0.075031 | 0.0 | 4.05 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.1632 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 311 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 : 1409632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409632 -3565.1067 -3565.1067 8604.082 -4138.4107 4698.7964 25251.86 -3565.1067 0 1409700 -3565.2349 -3565.2349 -1680.0892 -1058.0965 -2827.4572 -1154.714 -3565.2349 0 1409800 -3565.2399 -3565.2399 31.523993 80.257247 1.4147275 12.900003 -3565.2399 0 1409900 -3565.24 -3565.24 8.9929851 55.575276 -14.066531 -14.52979 -3565.24 0 1410000 -3565.24 -3565.24 1.1085627 -46.387221 2.041845 47.671064 -3565.24 0 1410100 -3565.24 -3565.24 -0.69197709 -0.50789197 -0.99324753 -0.57479179 -3565.24 0 1410200 -3565.24 -3565.24 -0.51072821 -0.7423872 -0.045142819 -0.74465461 -3565.24 0 1410300 -3565.24 -3565.24 -0.28631087 -0.47257967 -0.2757695 -0.11058345 -3565.24 0 1410320 -3565.24 -3565.24 -0.27346638 -0.59785589 -0.17751451 -0.045028737 -3565.24 0 Loop time of 1.4367 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.10672649 -3565.23997621 -3565.23997621 Force two-norm initial, final = 28.6439 0.000750573 Force max component initial, final = 26.7069 0.000632605 Final line search alpha, max atom move = 1 0.000632605 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95271 | 0.95271 | 0.95271 | 0.0 | 66.31 Neigh | 0.30308 | 0.30308 | 0.30308 | 0.0 | 21.10 Comm | 0.058143 | 0.058143 | 0.058143 | 0.0 | 4.05 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1218 | | | 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: 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 = 257 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410320 -3563.5543 -3563.5543 8124.6808 -3728.8446 4091.0656 24011.821 -3563.5543 0 1410400 -3563.6708 -3563.6708 454.14577 -1506.4801 1804.5473 1064.3702 -3563.6708 0 1410500 -3563.6723 -3563.6723 -11.564277 -1.9837067 -29.298867 -3.4102583 -3563.6723 0 1410600 -3563.6723 -3563.6723 13.669613 54.173427 -0.22471226 -12.939875 -3563.6723 0 1410700 -3563.6723 -3563.6723 -1.8921821 -5.6739078 0.95943246 -0.96207081 -3563.6723 0 1410800 -3563.6723 -3563.6723 -1.7007972 -1.1674327 -2.3310404 -1.6039187 -3563.6723 0 1410900 -3563.6723 -3563.6723 0.0090541249 0.16988767 -0.086634904 -0.056090387 -3563.6723 0 1411000 -3563.6723 -3563.6723 0.0041110271 0.012945758 -0.008111713 0.0074990359 -3563.6723 0 1411100 -3563.6723 -3563.6723 -0.0016038991 -0.0015490322 -0.0068785002 0.0036158353 -3563.6723 0 1411200 -3563.6723 -3563.6723 -0.0001910246 -0.00056791001 0.00032012495 -0.00032528875 -3563.6723 0 1411300 -3563.6723 -3563.6723 -2.0388572e-06 2.2651616e-05 -1.8670643e-05 -1.0097545e-05 -3563.6723 0 1411322 -3563.6723 -3563.6723 -1.7233306e-07 -9.6231478e-08 -2.8006319e-07 -1.4070452e-07 -3563.6723 0 Loop time of 1.93631 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.55429273 -3563.67231748 -3563.67231748 Force two-norm initial, final = 27.114 8.53085e-10 Force max component initial, final = 25.4042 2.96387e-10 Final line search alpha, max atom move = 1 2.96387e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 71.92 Neigh | 0.2888 | 0.2888 | 0.2888 | 0.0 | 14.91 Comm | 0.075536 | 0.075536 | 0.075536 | 0.0 | 3.90 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.06 Other | | 0.1779 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 259 Dangerous builds = 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 : 1411322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411322 -3562.2222 -3562.2222 7019.9012 -3081.5435 3408.0319 20733.215 -3562.2222 0 1411400 -3562.3089 -3562.3089 -324.77167 -965.14909 225.66277 -234.82871 -3562.3089 0 1411500 -3562.3115 -3562.3115 -136.57166 -48.936344 -335.80245 -24.976182 -3562.3115 0 1411600 -3562.3115 -3562.3115 -0.53485095 23.355128 8.1311017 -33.090782 -3562.3115 0 1411700 -3562.3115 -3562.3115 -2.7120711 1.3681665 -7.0489692 -2.4554106 -3562.3115 0 1411800 -3562.3115 -3562.3115 -0.34449093 -0.1465567 -0.16062985 -0.72628625 -3562.3115 0 1411900 -3562.3115 -3562.3115 -0.058758044 0.017096202 -0.054379895 -0.13899044 -3562.3115 0 1412000 -3562.3115 -3562.3115 -0.0048302073 0.0041310384 -0.009192231 -0.0094294293 -3562.3115 0 1412100 -3562.3115 -3562.3115 2.0028871e-06 3.1530814e-06 1.0803676e-06 1.7752124e-06 -3562.3115 0 1412107 -3562.3115 -3562.3115 -1.162947e-06 -1.8220837e-06 -6.7084736e-07 -9.9590998e-07 -3562.3115 0 Loop time of 1.57208 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.22220417 -3562.31151454 -3562.31151454 Force two-norm initial, final = 23.38 2.35074e-09 Force max component initial, final = 21.9428 1.92909e-09 Final line search alpha, max atom move = 1 1.92909e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 70.00 Neigh | 0.26801 | 0.26801 | 0.26801 | 0.0 | 17.05 Comm | 0.062184 | 0.062184 | 0.062184 | 0.0 | 3.96 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1404 | | | 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: 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 = 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 : 1412107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412107 -3561.1505 -3561.1505 5710.0216 -2400.6178 2665.7293 16864.953 -3561.1505 0 1412200 -3561.2095 -3561.2095 397.68874 387.93877 -85.294199 890.42167 -3561.2095 0 1412300 -3561.2097 -3561.2097 -82.804465 -153.88634 -39.752368 -54.774682 -3561.2097 0 1412400 -3561.2097 -3561.2097 2.1038305 2.4305401 1.0954199 2.7855317 -3561.2097 0 1412500 -3561.2097 -3561.2097 -3.264807 -5.0256923 -0.047379266 -4.7213494 -3561.2097 0 1412600 -3561.2097 -3561.2097 -0.052715767 -0.14739596 -0.062576892 0.051825552 -3561.2097 0 1412700 -3561.2097 -3561.2097 -0.073744322 -0.13463734 0.013915669 -0.10051129 -3561.2097 0 1412800 -3561.2097 -3561.2097 -0.0016191397 0.00023419524 -0.00071237841 -0.004379236 -3561.2097 0 1412900 -3561.2097 -3561.2097 6.1690516e-05 4.6006086e-05 -1.0522257e-05 0.00014958772 -3561.2097 0 1413000 -3561.2097 -3561.2097 2.0990345e-07 3.2813718e-07 1.215048e-07 1.8006837e-07 -3561.2097 0 1413098 -3561.2097 -3561.2097 1.6305721e-08 -2.0471936e-08 -4.2945477e-08 1.1233457e-07 -3561.2097 0 Loop time of 1.83559 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.15047504 -3561.20972684 -3561.20972684 Force two-norm initial, final = 18.9772 2.94834e-10 Force max component initial, final = 17.8542 1.18922e-10 Final line search alpha, max atom move = 1 1.18922e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 74.43 Neigh | 0.2247 | 0.2247 | 0.2247 | 0.0 | 12.24 Comm | 0.070395 | 0.070395 | 0.070395 | 0.0 | 3.84 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.06 Other | | 0.1729 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 193 Dangerous builds = 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 : 1413098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413098 -3560.3558 -3560.3558 4273.9479 -1776.7674 1974.6211 12623.99 -3560.3558 0 1413100 -3560.3581 -3560.3581 298.3255 1845.3598 1171.7738 -2122.1571 -3560.3581 0 1413200 -3560.3888 -3560.3888 -161.70313 -363.68574 385.46606 -506.8897 -3560.3888 0 1413300 -3560.389 -3560.389 -26.805813 -58.236484 -6.9771772 -15.203778 -3560.389 0 1413400 -3560.389 -3560.389 1.0049676 4.9279884 -1.9579436 0.044858046 -3560.389 0 1413500 -3560.389 -3560.389 -2.2520212 -3.5329177 -1.9049432 -1.3182026 -3560.389 0 1413600 -3560.389 -3560.389 -0.088906982 -0.38873004 0.18382819 -0.061819096 -3560.389 0 1413700 -3560.389 -3560.389 -0.050450258 0.068935862 -0.16514547 -0.055141163 -3560.389 0 1413800 -3560.389 -3560.389 -0.051236138 -0.063481148 -0.055868586 -0.034358678 -3560.389 0 1413860 -3560.389 -3560.389 -0.0059396919 0.076479188 -0.061946524 -0.03235174 -3560.389 0 Loop time of 1.48057 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.35582904 -3560.38901237 -3560.38901237 Force two-norm initial, final = 14.1886 0.000110035 Force max component initial, final = 13.3678 8.10034e-05 Final line search alpha, max atom move = 1 8.10034e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 71.01 Neigh | 0.2365 | 0.2365 | 0.2365 | 0.0 | 15.97 Comm | 0.057726 | 0.057726 | 0.057726 | 0.0 | 3.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.06 Other | | 0.1338 | | | 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: 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 = 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 : 1413860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413860 -3559.8473 -3559.8473 2518.8469 -1349.9933 1142.7995 7763.7346 -3559.8473 0 1413900 -3559.8601 -3559.8601 -110.37552 -163.08806 -40.875854 -127.16263 -3559.8601 0 1414000 -3559.8608 -3559.8608 9.3855177 -8.2660709 37.011555 -0.58893154 -3559.8608 0 1414100 -3559.8608 -3559.8608 0.54315979 -4.3824426 1.7643462 4.2475758 -3559.8608 0 1414200 -3559.8608 -3559.8608 -0.054910166 -0.98928939 -0.60438963 1.4289485 -3559.8608 0 1414300 -3559.8608 -3559.8608 0.63523465 1.2521723 0.33497711 0.31855449 -3559.8608 0 1414400 -3559.8608 -3559.8608 -0.073583542 -0.075924488 -0.079908323 -0.064917815 -3559.8608 0 1414500 -3559.8608 -3559.8608 -8.4005012e-05 6.7455606e-05 0.00022673203 -0.00054620268 -3559.8608 0 1414600 -3559.8608 -3559.8608 3.9416934e-06 0.00011419321 1.9275118e-06 -0.00010429564 -3559.8608 0 1414625 -3559.8608 -3559.8608 -1.9804176e-06 4.1089926e-06 7.9916154e-07 -1.0849407e-05 -3559.8608 0 Loop time of 1.52221 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.84725117 -3559.86078791 -3559.86078791 Force two-norm initial, final = 8.77817 2.11162e-08 Force max component initial, final = 8.22277 1.14908e-08 Final line search alpha, max atom move = 1 1.14908e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 72.44 Neigh | 0.21406 | 0.21406 | 0.21406 | 0.0 | 14.06 Comm | 0.059513 | 0.059513 | 0.059513 | 0.0 | 3.91 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.06 Other | | 0.1449 | | | 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: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 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 : 1414625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414625 -3559.6259 -3559.6259 1096.5226 -494.37674 494.16187 3289.7828 -3559.6259 0 1414700 -3559.6285 -3559.6285 87.363329 104.06617 -60.410844 218.43466 -3559.6285 0 1414800 -3559.6285 -3559.6285 -3.5423535 -0.63671991 -4.2269753 -5.7633653 -3559.6285 0 1414900 -3559.6285 -3559.6285 0.24061766 -1.4127373 2.0032872 0.1313031 -3559.6285 0 1415000 -3559.6285 -3559.6285 0.074088777 -1.6506404 0.6771106 1.1957961 -3559.6285 0 1415100 -3559.6285 -3559.6285 0.087845403 0.074960461 -0.011137561 0.19971331 -3559.6285 0 1415200 -3559.6285 -3559.6285 0.0055686367 0.0086900922 -0.007105105 0.015120923 -3559.6285 0 1415300 -3559.6285 -3559.6285 0.00027028873 0.00034151043 -9.2789436e-06 0.00047863472 -3559.6285 0 1415400 -3559.6285 -3559.6285 1.1226199e-07 1.9728832e-06 1.4927979e-06 -3.1288951e-06 -3559.6285 0 1415414 -3559.6285 -3559.6285 2.4539363e-07 4.5506692e-07 1.0247072e-06 -7.4359318e-07 -3559.6285 0 Loop time of 1.42299 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.62589909 -3559.62852153 -3559.62852153 Force two-norm initial, final = 3.7206 1.89727e-09 Force max component initial, final = 3.48471 1.08547e-09 Final line search alpha, max atom move = 1 1.08547e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 76.13 Neigh | 0.14584 | 0.14584 | 0.14584 | 0.0 | 10.25 Comm | 0.054378 | 0.054378 | 0.054378 | 0.0 | 3.82 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1383 | | | 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: 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 = 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 : 1415414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415414 -3559.6898 -3559.6898 -376.10252 32.174683 -161.13679 -999.34547 -3559.6898 0 1415500 -3559.69 -3559.69 -3.1932885 8.4666191 20.890142 -38.936626 -3559.69 0 1415600 -3559.69 -3559.69 1.9751482 0.37614788 1.8988976 3.650399 -3559.69 0 1415700 -3559.69 -3559.69 -0.16183238 -0.084755907 -0.69444388 0.29370263 -3559.69 0 1415800 -3559.69 -3559.69 -0.0016797327 -0.017691581 -0.00055187213 0.013204255 -3559.69 0 1415900 -3559.69 -3559.69 -2.6619039e-05 -0.00083860035 0.00081646089 -5.7717664e-05 -3559.69 0 1416000 -3559.69 -3559.69 -1.5330445e-06 -5.6272588e-06 -5.2626522e-06 6.2907775e-06 -3559.69 0 1416038 -3559.69 -3559.69 -2.0032367e-07 -1.9626052e-07 -1.8095554e-07 -2.2375495e-07 -3559.69 0 Loop time of 1.12523 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.68983975 -3559.69002466 -3559.69002466 Force two-norm initial, final = 1.10571 4.61411e-10 Force max component initial, final = 1.05861 2.37025e-10 Final line search alpha, max atom move = 1 2.37025e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86345 | 0.86345 | 0.86345 | 0.0 | 76.74 Neigh | 0.10433 | 0.10433 | 0.10433 | 0.0 | 9.27 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 3.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.1134 | | | 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: 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 = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416038 -3560.0412 -3560.0412 -1540.3693 973.77016 -727.36742 -4867.5106 -3560.0412 0 1416100 -3560.0468 -3560.0468 -59.605555 13.804867 -99.768479 -92.853054 -3560.0468 0 1416200 -3560.0469 -3560.0469 29.43222 -35.367715 17.66974 105.99464 -3560.0469 0 1416300 -3560.0469 -3560.0469 -3.75162 -12.912285 4.193275 -2.5358494 -3560.0469 0 1416400 -3560.0469 -3560.0469 0.7125586 -3.60411 4.906053 0.83573287 -3560.0469 0 1416494 -3560.0469 -3560.0469 0.053611732 0.096100792 0.030388648 0.034345756 -3560.0469 0 Loop time of 0.964068 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.0411681 -3560.04692922 -3560.04692922 Force two-norm initial, final = 5.53779 0.000474084 Force max component initial, final = 5.1561 0.000101789 Final line search alpha, max atom move = 1 0.000101789 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64333 | 0.64333 | 0.64333 | 0.0 | 66.73 Neigh | 0.19658 | 0.19658 | 0.19658 | 0.0 | 20.39 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 4.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.08438 | | | 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: 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 = 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 : 1416494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416494 -3560.6777 -3560.6777 -3085.2945 1423.5118 -1384.8478 -9294.5477 -3560.6777 0 1416500 -3560.6911 -3560.6911 358.49518 1339.8833 -672.58486 408.18706 -3560.6911 0 1416600 -3560.6972 -3560.6972 -107.358 -112.4714 40.01161 -249.61422 -3560.6972 0 1416700 -3560.6974 -3560.6974 -1.908053 -1.3582483 -8.3188293 3.9529187 -3560.6974 0 1416800 -3560.6974 -3560.6974 -3.961145 5.2808904 -2.7166992 -14.447626 -3560.6974 0 1416900 -3560.6974 -3560.6974 2.2089661 0.30127344 8.1448481 -1.8192232 -3560.6974 0 1417000 -3560.6974 -3560.6974 0.81545728 0.28214511 -0.059154807 2.2233815 -3560.6974 0 1417100 -3560.6974 -3560.6974 0.080720405 0.080983252 0.35065513 -0.18947716 -3560.6974 0 1417200 -3560.6974 -3560.6974 0.008853209 0.010360919 0.0083701337 0.007828574 -3560.6974 0 1417300 -3560.6974 -3560.6974 0.0020381024 0.0014597133 0.0020625291 0.0025920648 -3560.6974 0 1417400 -3560.6974 -3560.6974 -1.307074e-08 6.8766165e-07 -9.3034492e-07 2.0347105e-07 -3560.6974 0 1417436 -3560.6974 -3560.6974 -1.7799346e-07 -3.7621472e-07 -1.4202634e-07 -1.5739306e-08 -3560.6974 0 Loop time of 1.81525 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.67769054 -3560.69736908 -3560.69736908 Force two-norm initial, final = 10.4547 4.77954e-10 Force max component initial, final = 9.84487 3.98421e-10 Final line search alpha, max atom move = 1 3.98421e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3097 | 1.3097 | 1.3097 | 0.0 | 72.15 Neigh | 0.26162 | 0.26162 | 0.26162 | 0.0 | 14.41 Comm | 0.071347 | 0.071347 | 0.071347 | 0.0 | 3.93 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.06 Other | | 0.1711 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 1417436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417436 -3561.5957 -3561.5957 -4391.6401 1852.3519 -1938.2413 -13089.031 -3561.5957 0 1417500 -3561.6347 -3561.6347 -248.95172 602.55193 -852.68562 -496.72148 -3561.6347 0 1417600 -3561.6358 -3561.6358 -163.97692 93.219362 -382.1405 -203.00962 -3561.6358 0 1417700 -3561.6359 -3561.6359 -62.473321 -42.542911 -27.272122 -117.60493 -3561.6359 0 1417800 -3561.6359 -3561.6359 -0.48729634 -1.1055661 -0.13397338 -0.22234953 -3561.6359 0 1417900 -3561.6359 -3561.6359 -0.24185613 -0.23427739 -0.65185182 0.16056082 -3561.6359 0 1418000 -3561.6359 -3561.6359 -0.16347493 -0.034375134 -0.16109417 -0.29495548 -3561.6359 0 1418100 -3561.6359 -3561.6359 0.010472097 0.12692825 0.025817923 -0.12132988 -3561.6359 0 1418200 -3561.6359 -3561.6359 0.025836287 0.050117031 0.040963015 -0.013571186 -3561.6359 0 1418300 -3561.6359 -3561.6359 0.00030565476 4.1510036e-05 0.00019121288 0.00068424138 -3561.6359 0 1418378 -3561.6359 -3561.6359 4.5287894e-05 -0.00010133193 -4.2191276e-06 0.00024141474 -3561.6359 0 Loop time of 1.76899 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.59567443 -3561.63589537 -3561.63589537 Force two-norm initial, final = 14.7079 2.78351e-07 Force max component initial, final = 13.862 2.55674e-07 Final line search alpha, max atom move = 1 2.55674e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 73.34 Neigh | 0.23332 | 0.23332 | 0.23332 | 0.0 | 13.19 Comm | 0.068531 | 0.068531 | 0.068531 | 0.0 | 3.87 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.06 Other | | 0.1685 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 200 Dangerous builds = 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 : 1418378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418378 -3562.7832 -3562.7832 -5581.5679 2417.1946 -2528.7701 -16633.128 -3562.7832 0 1418400 -3562.8407 -3562.8407 345.75023 580.17058 453.58048 3.4996292 -3562.8407 0 1418500 -3562.8491 -3562.8491 -85.46519 -173.84709 -51.833544 -30.714935 -3562.8491 0 1418600 -3562.8492 -3562.8492 6.6357541 -3.5371208 14.082556 9.3618274 -3562.8492 0 1418700 -3562.8492 -3562.8492 1.5868339 1.541501 3.6503121 -0.43131139 -3562.8492 0 1418800 -3562.8492 -3562.8492 -0.23948718 -0.28674682 0.47652666 -0.90824139 -3562.8492 0 1418900 -3562.8492 -3562.8492 -0.14589576 0.43467251 -0.23862356 -0.63373622 -3562.8492 0 1419000 -3562.8492 -3562.8492 -0.36250862 -0.8070828 -0.091750134 -0.18869293 -3562.8492 0 1419100 -3562.8492 -3562.8492 0.058126618 0.027457261 0.077572885 0.069349708 -3562.8492 0 1419200 -3562.8492 -3562.8492 0.00084021666 -0.0028582645 0.0089759562 -0.0035970417 -3562.8492 0 1419300 -3562.8492 -3562.8492 0.0014484506 0.0023165134 0.00071489013 0.0013139482 -3562.8492 0 1419400 -3562.8492 -3562.8492 4.0093677e-07 -5.6155943e-06 2.7468652e-06 4.0715394e-06 -3562.8492 0 1419500 -3562.8492 -3562.8492 8.0347048e-07 2.0951092e-07 1.2095732e-06 9.9132728e-07 -3562.8492 0 1419544 -3562.8492 -3562.8492 2.7427137e-08 2.971094e-08 3.7202501e-08 1.536797e-08 -3562.8492 0 Loop time of 2.1452 on 1 procs for 1166 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.78323723 -3562.84917434 -3562.84917434 Force two-norm initial, final = 18.7077 8.82332e-11 Force max component initial, final = 17.6116 3.93817e-11 Final line search alpha, max atom move = 1 3.93817e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6211 | 1.6211 | 1.6211 | 0.0 | 75.57 Neigh | 0.22724 | 0.22724 | 0.22724 | 0.0 | 10.59 Comm | 0.082669 | 0.082669 | 0.082669 | 0.0 | 3.85 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.06 Other | | 0.2124 | | | 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: 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 = 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 : 1419544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419544 -3564.2117 -3564.2117 -6605.613 2944.7328 -3207.9268 -19553.645 -3564.2117 0 1419600 -3564.3013 -3564.3013 -9.8484916 -1072.2541 951.00164 91.707024 -3564.3013 0 1419700 -3564.3046 -3564.3046 479.89021 417.21763 484.44426 538.00874 -3564.3046 0 1419800 -3564.3046 -3564.3046 -2.6063963 3.2578676 -4.2554954 -6.821561 -3564.3046 0 1419900 -3564.3046 -3564.3046 0.77592752 4.3680778 -0.17351895 -1.8667763 -3564.3046 0 1420000 -3564.3046 -3564.3046 -45.440598 -43.537636 -54.555328 -38.22883 -3564.3046 0 1420100 -3564.3046 -3564.3046 -0.16607386 -0.22956118 -0.14352442 -0.12513597 -3564.3046 0 1420103 -3564.3046 -3564.3046 0.056748405 0.11472809 -0.036150427 0.091667548 -3564.3046 0 Loop time of 1.2476 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.21166653 -3564.30464911 -3564.30464911 Force two-norm initial, final = 22.0489 0.000177423 Force max component initial, final = 20.6984 0.000121397 Final line search alpha, max atom move = 1 0.000121397 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76173 | 0.76173 | 0.76173 | 0.0 | 61.06 Neigh | 0.3339 | 0.3339 | 0.3339 | 0.0 | 26.76 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 4.22 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.09857 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 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 : 1420103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420103 -3565.8211 -3565.8211 -7441.8674 3300.9275 -3778.773 -21847.757 -3565.8211 0 1420200 -3565.9357 -3565.9357 -757.58142 -703.23057 -1859.8189 290.3052 -3565.9357 0 1420300 -3565.9366 -3565.9366 -5.1606199 -19.518845 9.4940026 -5.4570171 -3565.9366 0 1420400 -3565.9366 -3565.9366 6.1413394 10.512131 1.7254816 6.1864055 -3565.9366 0 1420500 -3565.9367 -3565.9367 -0.21218962 0.81074117 -1.001596 -0.445714 -3565.9367 0 1420600 -3565.9367 -3565.9367 0.025085674 -0.23163473 0.21977207 0.087119678 -3565.9367 0 1420655 -3565.9367 -3565.9367 0.026646065 -0.0016454435 0.014125509 0.06745813 -3565.9367 0 Loop time of 1.23649 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.82105224 -3565.93665647 -3565.93665647 Force two-norm initial, final = 24.6487 7.53047e-05 Force max component initial, final = 23.1195 7.13883e-05 Final line search alpha, max atom move = 1 7.13883e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77732 | 0.77732 | 0.77732 | 0.0 | 62.87 Neigh | 0.30068 | 0.30068 | 0.30068 | 0.0 | 24.32 Comm | 0.052306 | 0.052306 | 0.052306 | 0.0 | 4.23 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Other | | 0.1054 | | | 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: 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 = 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 : 1420655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420655 -3567.502 -3567.502 -7421.5116 3761.7328 -4200.6887 -21825.579 -3567.502 0 1420700 -3567.6159 -3567.6159 782.76444 2158.5854 2383.4372 -2193.7292 -3567.6159 0 1420800 -3567.6223 -3567.6223 80.611477 140.09175 38.684234 63.05845 -3567.6223 0 1420900 -3567.6224 -3567.6224 -4.3597591 50.812342 -17.56057 -46.331049 -3567.6224 0 1421000 -3567.6224 -3567.6224 1.8291085 3.0522943 -0.66673472 3.1017658 -3567.6224 0 1421100 -3567.6224 -3567.6224 1.3172393 3.9580155 0.31995617 -0.32625368 -3567.6224 0 1421199 -3567.6224 -3567.6224 0.48411944 0.61985976 0.14977668 0.68272188 -3567.6224 0 Loop time of 1.17057 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.50204599 -3567.62238654 -3567.62238654 Force two-norm initial, final = 24.8147 0.00139102 Force max component initial, final = 23.088 0.000722257 Final line search alpha, max atom move = 1 0.000722257 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7477 | 0.7477 | 0.7477 | 0.0 | 63.88 Neigh | 0.27414 | 0.27414 | 0.27414 | 0.0 | 23.42 Comm | 0.049301 | 0.049301 | 0.049301 | 0.0 | 4.21 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.09866 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1421199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421199 -3569.0557 -3569.0557 -6712.1677 4036.8819 -4440.832 -19732.553 -3569.0557 0 1421200 -3569.0605 -3569.0605 3314.7868 6157.213 3001.8578 785.28971 -3569.0605 0 1421300 -3569.156 -3569.156 -182.21148 -203.99217 -145.47041 -197.17185 -3569.156 0 1421400 -3569.1563 -3569.1563 17.134188 33.488668 22.942616 -5.0287204 -3569.1563 0 1421500 -3569.1563 -3569.1563 -13.755235 -9.8688834 -24.543296 -6.8535252 -3569.1563 0 1421600 -3569.1563 -3569.1563 -5.6409272 -13.034736 -3.9230036 0.034958561 -3569.1563 0 1421700 -3569.1563 -3569.1563 1.1185163 1.1130057 1.3399974 0.90254568 -3569.1563 0 1421800 -3569.1563 -3569.1563 0.098504713 0.27870522 0.62347673 -0.60666781 -3569.1563 0 1421900 -3569.1563 -3569.1563 0.17282486 0.2694713 0.20819108 0.040812206 -3569.1563 0 1421964 -3569.1563 -3569.1563 0.013641036 0.014067901 0.015462625 0.011392584 -3569.1563 0 Loop time of 1.53093 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.0557472 -3569.15634055 -3569.15634055 Force two-norm initial, final = 22.6941 2.67773e-05 Force max component initial, final = 20.8669 1.63482e-05 Final line search alpha, max atom move = 1 1.63482e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 69.89 Neigh | 0.25357 | 0.25357 | 0.25357 | 0.0 | 16.56 Comm | 0.06225 | 0.06225 | 0.06225 | 0.0 | 4.07 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.1439 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 214 Dangerous builds = 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 : 1421964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421964 -3570.2019 -3570.2019 -4849.0581 4098.9274 -4366.1923 -14279.909 -3570.2019 0 1422000 -3570.2505 -3570.2505 -56.381613 -947.86289 805.71524 -26.997188 -3570.2505 0 1422100 -3570.2541 -3570.2541 -77.054092 -21.665623 -213.40217 3.9055136 -3570.2541 0 1422200 -3570.2541 -3570.2541 31.913396 29.548961 38.437275 27.75395 -3570.2541 0 1422300 -3570.2541 -3570.2541 -2.0835637 3.7688667 -20.501503 10.481945 -3570.2541 0 1422400 -3570.2541 -3570.2541 0.1479687 0.31401031 0.19030963 -0.060413841 -3570.2541 0 1422461 -3570.2541 -3570.2541 0.079630854 -0.15922527 0.5423285 -0.14421066 -3570.2541 0 Loop time of 1.09045 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.20188093 -3570.25412509 -3570.25412509 Force two-norm initial, final = 16.9983 0.000800634 Force max component initial, final = 15.0962 0.000573278 Final line search alpha, max atom move = 1 0.000573278 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6582 | 0.6582 | 0.6582 | 0.0 | 60.36 Neigh | 0.29925 | 0.29925 | 0.29925 | 0.0 | 27.44 Comm | 0.046249 | 0.046249 | 0.046249 | 0.0 | 4.24 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.05 Other | | 0.08606 | | | 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: 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 = 263 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 : 1422461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422461 -3570.6025 -3570.6025 -1544.9056 4031.1559 -3788.1008 -4877.7719 -3570.6025 0 1422500 -3570.6086 -3570.6086 -97.551584 17.330523 -498.81425 188.82898 -3570.6086 0 1422600 -3570.6089 -3570.6089 -8.5857197 -13.920285 -4.0036509 -7.8332236 -3570.6089 0 1422700 -3570.6089 -3570.6089 -1.0599536 -8.1001996 1.4054131 3.5149256 -3570.6089 0 1422800 -3570.6089 -3570.6089 6.5713868 12.013442 -1.2678275 8.968546 -3570.6089 0 1422891 -3570.6089 -3570.6089 0.13091623 0.27553566 -0.023956037 0.14116908 -3570.6089 0 Loop time of 0.867874 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.60248301 -3570.60892502 -3570.60892502 Force two-norm initial, final = 7.95298 0.000469053 Force max component initial, final = 5.15553 0.000291167 Final line search alpha, max atom move = 1 0.000291167 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59266 | 0.59266 | 0.59266 | 0.0 | 68.29 Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 18.57 Comm | 0.035241 | 0.035241 | 0.035241 | 0.0 | 4.06 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.07819 | | | 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: 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 = 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 : 1422891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422891 -3570.0221 -3570.0221 2814.3125 3609.1115 -2840.7348 7674.5607 -3570.0221 0 1422900 -3570.0321 -3570.0321 -2032.6289 1082.0345 -1167.7796 -6012.1415 -3570.0321 0 1423000 -3570.0356 -3570.0356 39.315359 -65.512056 38.226777 145.23136 -3570.0356 0 1423100 -3570.0359 -3570.0359 -62.446441 -85.631242 -68.586524 -33.121558 -3570.0359 0 1423200 -3570.0359 -3570.0359 -18.63248 -14.929283 -21.91342 -19.054738 -3570.0359 0 1423300 -3570.0359 -3570.0359 2.8238755 2.1578331 0.27340837 6.0403851 -3570.0359 0 1423400 -3570.0359 -3570.0359 -1.3561139 -2.4273014 -0.66591413 -0.97512609 -3570.0359 0 1423412 -3570.0359 -3570.0359 0.20579804 0.24863413 0.37136979 -0.0026098053 -3570.0359 0 Loop time of 1.0789 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.02214479 -3570.0359003 -3570.0359003 Force two-norm initial, final = 9.76586 0.000604363 Force max component initial, final = 8.11106 0.000392566 Final line search alpha, max atom move = 1 0.000392566 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71685 | 0.71685 | 0.71685 | 0.0 | 66.44 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 20.56 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 4.11 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09512 | | | 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: 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 = 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 : 1423412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423412 -3568.4968 -3568.4968 7139.1051 2565.2989 -1624.3836 20476.4 -3568.4968 0 1423500 -3568.5892 -3568.5892 -1508.7811 -1359.1105 -2026.9942 -1140.2386 -3568.5892 0 1423600 -3568.5896 -3568.5896 8.9684537 37.316083 -73.275622 62.8649 -3568.5896 0 1423700 -3568.5896 -3568.5896 3.1056664 -4.0884992 -19.835067 33.240565 -3568.5896 0 1423800 -3568.5896 -3568.5896 1.3835191 3.1615912 -0.56209719 1.5510632 -3568.5896 0 1423900 -3568.5896 -3568.5896 0.21668306 0.53238964 0.00072631858 0.11693322 -3568.5896 0 1424000 -3568.5896 -3568.5896 -0.055979233 -0.050034879 -0.054337696 -0.063565124 -3568.5896 0 1424100 -3568.5896 -3568.5896 -0.0037462066 -0.028118386 0.0082576149 0.0086221515 -3568.5896 0 1424200 -3568.5896 -3568.5896 -0.00024725367 -0.0022792287 -0.0018477754 0.0033852431 -3568.5896 0 1424300 -3568.5896 -3568.5896 -3.6049214e-05 -1.940591e-05 -2.8055941e-05 -6.0685791e-05 -3568.5896 0 1424339 -3568.5896 -3568.5896 6.4006129e-07 4.2064752e-06 -1.8271971e-06 -4.5909417e-07 -3568.5896 0 Loop time of 1.74423 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 = -3568.49675375 -3568.58961625 -3568.58961625 Force two-norm initial, final = 22.8527 5.00414e-09 Force max component initial, final = 21.6434 4.4476e-09 Final line search alpha, max atom move = 1 4.4476e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2752 | 1.2752 | 1.2752 | 0.0 | 73.11 Neigh | 0.23077 | 0.23077 | 0.23077 | 0.0 | 13.23 Comm | 0.068502 | 0.068502 | 0.068502 | 0.0 | 3.93 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.1685 | | | 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: 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 = 196 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 : 1424339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424339 -3566.3331 -3566.3331 10582.899 1433.8518 -331.77996 30646.626 -3566.3331 0 1424400 -3566.5237 -3566.5237 -510.37339 -49.312787 -1464.8556 -16.951749 -3566.5237 0 1424500 -3566.5311 -3566.5311 -17.826463 -21.887894 -12.007059 -19.584435 -3566.5311 0 1424600 -3566.5311 -3566.5311 3.2561826 -82.70658 55.882739 36.592389 -3566.5311 0 1424700 -3566.5312 -3566.5312 -11.315159 -6.4158674 -17.791438 -9.7381728 -3566.5312 0 1424800 -3566.5312 -3566.5312 -1.3780546 13.86961 -9.2527066 -8.7510674 -3566.5312 0 1424900 -3566.5312 -3566.5312 0.96707303 0.35610394 3.8898126 -1.3446975 -3566.5312 0 1425000 -3566.5312 -3566.5312 -0.061251612 0.48035873 -0.43872486 -0.2253887 -3566.5312 0 1425100 -3566.5312 -3566.5312 -0.0082515357 -0.0080920991 -0.010687635 -0.0059748736 -3566.5312 0 1425200 -3566.5312 -3566.5312 -9.8569252e-05 -0.0001817864 -0.00014428817 3.036681e-05 -3566.5312 0 1425300 -3566.5312 -3566.5312 3.3023258e-07 2.6427027e-07 1.0609345e-07 6.2033404e-07 -3566.5312 0 1425400 -3566.5312 -3566.5312 6.9908845e-08 9.5365322e-08 3.3875879e-08 8.0485335e-08 -3566.5312 0 1425416 -3566.5312 -3566.5312 -2.3785124e-07 3.0130317e-08 -5.2654024e-07 -2.1714379e-07 -3566.5312 0 Loop time of 2.11436 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 = -3566.33311889 -3566.5311627 -3566.5311627 Force two-norm initial, final = 33.8847 6.14069e-10 Force max component initial, final = 32.4021 5.56923e-10 Final line search alpha, max atom move = 1 5.56923e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 69.60 Neigh | 0.36293 | 0.36293 | 0.36293 | 0.0 | 17.16 Comm | 0.085723 | 0.085723 | 0.085723 | 0.0 | 4.05 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Other | | 0.1926 | | | 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: 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 = 318 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 : 1425416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425416 -3563.9188 -3563.9188 12177.38 -142.34292 470.03886 36204.445 -3563.9188 0 1425500 -3564.1808 -3564.1808 -1173.5462 -766.53965 -1484.9481 -1269.1509 -3564.1808 0 1425600 -3564.1845 -3564.1845 -193.58156 -299.07106 -141.63711 -140.03652 -3564.1845 0 1425700 -3564.1847 -3564.1847 -12.458776 17.096337 -77.151063 22.678398 -3564.1847 0 1425800 -3564.1847 -3564.1847 10.595986 7.0119159 -4.1736425 28.949684 -3564.1847 0 1425900 -3564.1847 -3564.1847 -2.3842118 -1.8136936 -3.3627832 -1.9761585 -3564.1847 0 1426000 -3564.1847 -3564.1847 0.69952857 -0.36816919 1.5337727 0.93298219 -3564.1847 0 1426100 -3564.1847 -3564.1847 -0.083686224 -0.2760092 1.0283907 -1.0034402 -3564.1847 0 1426200 -3564.1847 -3564.1847 -0.0074595524 0.068502445 -0.030738699 -0.060142403 -3564.1847 0 1426300 -3564.1847 -3564.1847 -0.0005303178 -0.0021565636 0.00094313598 -0.00037752576 -3564.1847 0 1426400 -3564.1847 -3564.1847 2.5872206e-05 1.4298198e-05 4.0779325e-05 2.2539094e-05 -3564.1847 0 1426500 -3564.1847 -3564.1847 4.7575939e-07 4.2273769e-07 7.0130249e-07 3.0323801e-07 -3564.1847 0 1426504 -3564.1847 -3564.1847 -8.3523539e-09 -8.4027825e-08 2.589333e-07 -1.9996254e-07 -3564.1847 0 Loop time of 2.13166 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.9187879 -3564.18469034 -3564.18469034 Force two-norm initial, final = 39.9786 3.80715e-10 Force max component initial, final = 38.2942 2.73999e-10 Final line search alpha, max atom move = 1 2.73999e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 70.49 Neigh | 0.34122 | 0.34122 | 0.34122 | 0.0 | 16.01 Comm | 0.085438 | 0.085438 | 0.085438 | 0.0 | 4.01 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.06 Other | | 0.2007 | | | 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: 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 = 291 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 : 1426504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426504 -3561.5307 -3561.5307 12642.676 -918.00692 933.65346 37912.381 -3561.5307 0 1426600 -3561.8094 -3561.8094 192.58509 -14.612631 279.15157 313.21634 -3561.8094 0 1426700 -3561.8128 -3561.8128 -158.06474 -21.874556 -26.714976 -425.60469 -3561.8128 0 1426800 -3561.8129 -3561.8129 -11.186539 -13.071257 -10.107963 -10.380397 -3561.8129 0 1426900 -3561.8129 -3561.8129 -0.096363904 0.35045862 -0.19121212 -0.44833821 -3561.8129 0 1427000 -3561.8129 -3561.8129 -0.05317836 -0.052934032 0.090999179 -0.19760023 -3561.8129 0 1427100 -3561.8129 -3561.8129 -0.017133739 -0.069680079 0.018481844 -0.0002029832 -3561.8129 0 1427200 -3561.8129 -3561.8129 -0.019785188 -5.8744212e-05 -0.051935968 -0.0073608523 -3561.8129 0 1427300 -3561.8129 -3561.8129 -0.0010215296 0.00017884227 0.001830586 -0.005074017 -3561.8129 0 1427400 -3561.8129 -3561.8129 -1.0049235e-06 -1.2734916e-06 -5.7442972e-07 -1.166849e-06 -3561.8129 0 1427500 -3561.8129 -3561.8129 1.130283e-07 -2.1931905e-07 8.1966865e-07 -2.6126469e-07 -3561.8129 0 1427518 -3561.8129 -3561.8129 -5.3025851e-08 -1.105207e-07 -6.3931909e-08 1.5375056e-08 -3561.8129 0 Loop time of 1.88499 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.53066294 -3561.81285152 -3561.81285152 Force two-norm initial, final = 41.8447 1.6616e-10 Force max component initial, final = 40.1202 1.17031e-10 Final line search alpha, max atom move = 1 1.17031e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3713 | 1.3713 | 1.3713 | 0.0 | 72.75 Neigh | 0.25605 | 0.25605 | 0.25605 | 0.0 | 13.58 Comm | 0.075177 | 0.075177 | 0.075177 | 0.0 | 3.99 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.06 Other | | 0.181 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1427518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427518 -3559.3235 -3559.3235 11995.033 -1614.0587 1118.3968 36480.762 -3559.3235 0 1427600 -3559.5743 -3559.5743 -422.70233 1792.1224 -5034.9114 1974.682 -3559.5743 0 1427700 -3559.581 -3559.581 135.75456 62.066513 152.48988 192.70729 -3559.581 0 1427800 -3559.5811 -3559.5811 8.3467143 -1.1096562 18.198126 7.9516728 -3559.5811 0 1427900 -3559.5811 -3559.5811 -0.27501511 -1.6528435 0.09801893 0.72977928 -3559.5811 0 1428000 -3559.5811 -3559.5811 0.084746781 0.18218322 0.097873939 -0.025816814 -3559.5811 0 1428100 -3559.5811 -3559.5811 0.1879719 -0.031583127 0.099217262 0.49628157 -3559.5811 0 1428200 -3559.5811 -3559.5811 0.013584731 -0.0064868564 0.038335537 0.008905513 -3559.5811 0 1428300 -3559.5811 -3559.5811 -0.00027526087 -0.00039142789 9.7677506e-05 -0.00053203221 -3559.5811 0 1428400 -3559.5811 -3559.5811 -1.9211095e-07 -2.4268139e-07 -5.3669207e-07 2.0304061e-07 -3559.5811 0 1428485 -3559.5811 -3559.5811 1.7904952e-07 7.8824776e-08 2.5542197e-07 2.0290181e-07 -3559.5811 0 Loop time of 1.80217 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.32347229 -3559.58107908 -3559.58107908 Force two-norm initial, final = 40.2708 4.5265e-10 Force max component initial, final = 38.6252 2.70557e-10 Final line search alpha, max atom move = 1 2.70557e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 73.43 Neigh | 0.23374 | 0.23374 | 0.23374 | 0.0 | 12.97 Comm | 0.070875 | 0.070875 | 0.070875 | 0.0 | 3.93 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.06 Other | | 0.1729 | | | 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: 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 : 1428485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428485 -3560.3707 -3560.3707 -3859.8553 -825.4843 1069.0729 -11823.154 -3560.3707 0 1428500 -3560.3975 -3560.3975 -5185.283 -6938.7431 -3261.0852 -5356.0208 -3560.3975 0 1428600 -3560.4027 -3560.4027 -79.93752 -113.28038 -9.9211916 -116.61098 -3560.4027 0 1428700 -3560.4028 -3560.4028 22.687948 34.507898 15.138486 18.41746 -3560.4028 0 1428800 -3560.4029 -3560.4029 18.561204 21.565457 5.9222796 28.195875 -3560.4029 0 1428900 -3560.4029 -3560.4029 0.244925 1.0753895 -1.448681 1.1080664 -3560.4029 0 1429000 -3560.4029 -3560.4029 -0.051620479 0.3114578 -1.0158291 0.54950989 -3560.4029 0 1429100 -3560.4029 -3560.4029 0.0158419 0.015495188 -0.052057905 0.084088416 -3560.4029 0 1429200 -3560.4029 -3560.4029 -0.00069477461 -0.0019374322 -0.0051313824 0.0049844908 -3560.4029 0 1429242 -3560.4029 -3560.4029 -0.00090955611 0.0013253941 -0.0016208563 -0.0024332061 -3560.4029 0 Loop time of 1.44413 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 = -3560.37065965 -3560.40287113 -3560.40287113 Force two-norm initial, final = 13.1061 1.35036e-05 Force max component initial, final = 12.5245 2.57758e-06 Final line search alpha, max atom move = 1 2.57758e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 73.99 Neigh | 0.17759 | 0.17759 | 0.17759 | 0.0 | 12.30 Comm | 0.056425 | 0.056425 | 0.056425 | 0.0 | 3.91 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.06 Other | | 0.1404 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 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 : 1429242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429242 -3558.2072 -3558.2072 10742.877 -2159.0639 1378.9463 33008.75 -3558.2072 0 1429300 -3558.4095 -3558.4095 2781.8933 2755.2105 4240.4184 1350.051 -3558.4095 0 1429400 -3558.4156 -3558.4156 -340.28118 -307.92097 -215.11125 -497.81133 -3558.4156 0 1429500 -3558.4157 -3558.4157 34.089326 29.95042 3.0555724 69.261986 -3558.4157 0 1429600 -3558.4157 -3558.4157 -1.8641886 8.5550346 -0.59806593 -13.549535 -3558.4157 0 1429700 -3558.4157 -3558.4157 0.16927063 -0.023763535 0.20051137 0.33106406 -3558.4157 0 1429800 -3558.4157 -3558.4157 0.23766201 -0.057067743 0.32045377 0.44959999 -3558.4157 0 1429900 -3558.4157 -3558.4157 0.20904343 0.26086089 0.38151043 -0.015241046 -3558.4157 0 1430000 -3558.4157 -3558.4157 -0.0046057304 -0.0046323867 -0.0030050911 -0.0061797133 -3558.4157 0 1430022 -3558.4157 -3558.4157 8.2748264e-05 -0.00019179687 0.00047780604 -3.7764375e-05 -3558.4157 0 Loop time of 1.59025 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.20715939 -3558.41572393 -3558.41572393 Force two-norm initial, final = 36.4525 5.29876e-06 Force max component initial, final = 34.9602 1.18126e-06 Final line search alpha, max atom move = 1 1.18126e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 67.66 Neigh | 0.30594 | 0.30594 | 0.30594 | 0.0 | 19.24 Comm | 0.064795 | 0.064795 | 0.064795 | 0.0 | 4.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1424 | | | 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: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59601 Ave neighs/atom = 513.802 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 : 1430022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430022 -3556.5309 -3556.5309 9435.9482 -2105.8964 1368.6119 29045.129 -3556.5309 0 1430100 -3556.6883 -3556.6883 359.14576 -195.81657 451.94083 821.31302 -3556.6883 0 1430200 -3556.6926 -3556.6926 -41.283162 -13.477447 -127.37846 17.006421 -3556.6926 0 1430300 -3556.6927 -3556.6927 -4.8975956 -20.885909 -4.8283312 11.021454 -3556.6927 0 1430400 -3556.6927 -3556.6927 30.49597 21.413397 39.705434 30.369079 -3556.6927 0 1430500 -3556.6927 -3556.6927 -14.124726 -18.017547 -9.5554465 -14.801185 -3556.6927 0 1430600 -3556.6927 -3556.6927 -0.27387098 -0.55488729 -0.35187062 0.085144978 -3556.6927 0 1430700 -3556.6927 -3556.6927 -0.17913345 0.32804859 -0.39887975 -0.46656919 -3556.6927 0 1430800 -3556.6927 -3556.6927 -0.010712447 0.037034548 -0.12595291 0.056781017 -3556.6927 0 1430900 -3556.6927 -3556.6927 -0.00076420514 -0.0066134011 0.00056058028 0.0037602054 -3556.6927 0 1430991 -3556.6927 -3556.6927 0.00041302881 0.00049500437 0.00035737762 0.00038670445 -3556.6927 0 Loop time of 1.98563 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.53094064 -3556.69268255 -3556.69268255 Force two-norm initial, final = 32.082 1.11114e-06 Force max component initial, final = 30.7766 5.24768e-07 Final line search alpha, max atom move = 1 5.24768e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 67.44 Neigh | 0.39135 | 0.39135 | 0.39135 | 0.0 | 19.71 Comm | 0.080168 | 0.080168 | 0.080168 | 0.0 | 4.04 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.06 Other | | 0.1736 | | | 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: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59601 Ave neighs/atom = 513.802 Neighbor list builds = 323 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 : 1430991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430991 -3555.137 -3555.137 7692.1056 -2186.5136 1160.8354 24101.995 -3555.137 0 1431000 -3555.2235 -3555.2235 -6430.2942 3663.3242 -19805.869 -3148.338 -3555.2235 0 1431100 -3555.2509 -3555.2509 -68.06968 -416.35528 59.220335 152.92591 -3555.2509 0 1431200 -3555.2515 -3555.2515 20.798259 20.387294 21.47229 20.535194 -3555.2515 0 1431300 -3555.2516 -3555.2516 -21.044797 -11.723392 -30.364526 -21.046473 -3555.2516 0 1431400 -3555.2516 -3555.2516 0.15873509 0.1905544 -0.81083766 1.0964885 -3555.2516 0 1431500 -3555.2516 -3555.2516 -0.0031736833 -0.001557987 -0.0041859168 -0.0037771461 -3555.2516 0 1431508 -3555.2516 -3555.2516 -0.0013422233 -0.0030109971 -7.8529067e-05 -0.00093714377 -3555.2516 0 Loop time of 1.12908 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.13698537 -3555.25155257 -3555.25155257 Force two-norm initial, final = 26.6778 3.50309e-06 Force max component initial, final = 25.5496 3.19315e-06 Final line search alpha, max atom move = 1 3.19315e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72714 | 0.72714 | 0.72714 | 0.0 | 64.40 Neigh | 0.25858 | 0.25858 | 0.25858 | 0.0 | 22.90 Comm | 0.046618 | 0.046618 | 0.046618 | 0.0 | 4.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.09598 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 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 : 1431508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431508 -3554.0188 -3554.0188 6256.5659 -1808.9161 1020.9732 19557.641 -3554.0188 0 1431600 -3554.0937 -3554.0937 -231.67452 73.097633 -630.28386 -137.83734 -3554.0937 0 1431700 -3554.0943 -3554.0943 1.2188142 -4.500693 -27.529044 35.68618 -3554.0943 0 1431800 -3554.0944 -3554.0944 -3.1839635 -2.9593269 -4.5303126 -2.0622511 -3554.0944 0 1431900 -3554.0944 -3554.0944 -21.074163 -6.1927812 -10.784258 -46.24545 -3554.0944 0 1432000 -3554.0944 -3554.0944 0.1497615 0.093455748 0.18088566 0.1749431 -3554.0944 0 1432100 -3554.0944 -3554.0944 -0.050681149 -0.068745199 -0.017148113 -0.066150135 -3554.0944 0 1432200 -3554.0944 -3554.0944 -0.0062324232 0.0073442249 -0.016736913 -0.009304582 -3554.0944 0 1432300 -3554.0944 -3554.0944 1.5038887e-05 -1.2628956e-06 2.3695662e-05 2.2683895e-05 -3554.0944 0 1432400 -3554.0944 -3554.0944 4.1782602e-08 -1.092479e-07 1.830462e-07 5.1549503e-08 -3554.0944 0 1432500 -3554.0944 -3554.0944 2.9999269e-07 3.0153963e-07 1.5734493e-07 4.4109352e-07 -3554.0944 0 1432580 -3554.0944 -3554.0944 -3.1346482e-08 3.0189037e-08 -6.3457313e-08 -6.0771169e-08 -3554.0944 0 Loop time of 1.98866 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.01878252 -3554.09437136 -3554.09437136 Force two-norm initial, final = 21.6397 1.45491e-10 Force max component initial, final = 20.7398 6.7311e-11 Final line search alpha, max atom move = 1 6.7311e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 73.56 Neigh | 0.25764 | 0.25764 | 0.25764 | 0.0 | 12.96 Comm | 0.077477 | 0.077477 | 0.077477 | 0.0 | 3.90 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.06 Other | | 0.1891 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 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 : 1432580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432580 -3553.1722 -3553.1722 4652.8169 -1486.738 670.58094 14774.608 -3553.1722 0 1432600 -3553.2104 -3553.2104 -1044.3267 -65.076835 -1315.492 -1752.4113 -3553.2104 0 1432700 -3553.216 -3553.216 90.554509 36.773334 111.20384 123.68635 -3553.216 0 1432800 -3553.2161 -3553.2161 -7.9254007 -3.7535315 -16.674295 -3.3483752 -3553.2161 0 1432900 -3553.2161 -3553.2161 -7.2315209 -2.3705253 -7.3949178 -11.92912 -3553.2161 0 1433000 -3553.2161 -3553.2161 -2.5787767 10.698314 2.3333329 -20.767977 -3553.2161 0 1433100 -3553.2161 -3553.2161 -0.20436386 -0.44483101 -0.17122428 0.0029637066 -3553.2161 0 1433200 -3553.2161 -3553.2161 -0.42411017 -0.31637557 -0.58477142 -0.37118354 -3553.2161 0 1433300 -3553.2161 -3553.2161 -0.23521806 -0.047955643 -0.69960836 0.041909816 -3553.2161 0 1433400 -3553.2161 -3553.2161 -0.19578499 0.029547814 -0.36797726 -0.24892551 -3553.2161 0 1433500 -3553.2161 -3553.2161 0.047052463 0.084109108 -0.0022822798 0.059330559 -3553.2161 0 1433600 -3553.2161 -3553.2161 -0.099737626 -0.080819083 -0.12138073 -0.097013067 -3553.2161 0 1433700 -3553.2161 -3553.2161 6.4282272e-05 -0.00028250212 -0.00019659786 0.00067194679 -3553.2161 0 1433800 -3553.2161 -3553.2161 1.795268e-06 2.3237824e-05 -2.3746182e-05 5.8941623e-06 -3553.2161 0 1433900 -3553.2161 -3553.2161 -2.4591443e-07 -1.7709877e-07 -5.6778397e-07 7.1394618e-09 -3553.2161 0 1433985 -3553.2161 -3553.2161 -2.8169058e-08 -8.7345456e-08 7.6403371e-08 -7.3565088e-08 -3553.2161 0 Loop time of 2.55285 on 1 procs for 1405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.17220087 -3553.21606462 -3553.21606462 Force two-norm initial, final = 16.3543 1.58055e-10 Force max component initial, final = 15.6723 9.26762e-11 Final line search alpha, max atom move = 1 9.26762e-11 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.93 | 1.93 | 1.93 | 0.0 | 75.60 Neigh | 0.27184 | 0.27184 | 0.27184 | 0.0 | 10.65 Comm | 0.098763 | 0.098763 | 0.098763 | 0.0 | 3.87 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.02 Modify | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.06 Other | | 0.2502 | | | 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: 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 = 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 : 1433985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433985 -3552.5897 -3552.5897 3149.3741 -1149.9078 432.36767 10165.662 -3552.5897 0 1434000 -3552.607 -3552.607 -1905.2004 2379.1584 -4310.5759 -3784.1836 -3552.607 0 1434100 -3552.6105 -3552.6105 -24.938497 345.40052 -161.7666 -258.44941 -3552.6105 0 1434200 -3552.6107 -3552.6107 38.092546 108.67242 6.9141193 -1.3088996 -3552.6107 0 1434300 -3552.6107 -3552.6107 8.7149589 -13.993157 20.080305 20.057728 -3552.6107 0 1434400 -3552.6107 -3552.6107 -1.2791189 0.29692619 -5.3240205 1.1897375 -3552.6107 0 1434500 -3552.6107 -3552.6107 -0.49859741 -0.6055857 -1.3924049 0.50219835 -3552.6107 0 1434600 -3552.6107 -3552.6107 0.38782375 0.029715912 1.6503045 -0.51654917 -3552.6107 0 1434650 -3552.6107 -3552.6107 0.18483547 -0.5105885 0.46314604 0.60194889 -3552.6107 0 Loop time of 1.38334 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.58968288 -3552.61070315 -3552.61070315 Force two-norm initial, final = 11.2618 0.000974491 Force max component initial, final = 10.7858 0.000638671 Final line search alpha, max atom move = 1 0.000638671 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90525 | 0.90525 | 0.90525 | 0.0 | 65.44 Neigh | 0.3005 | 0.3005 | 0.3005 | 0.0 | 21.72 Comm | 0.057408 | 0.057408 | 0.057408 | 0.0 | 4.15 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.05 Other | | 0.1193 | | | 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: 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 = 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 : 1434650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434650 -3552.2648 -3552.2648 1915.9633 -393.23712 317.51149 5823.6154 -3552.2648 0 1434700 -3552.2713 -3552.2713 55.31992 -81.259881 135.7539 111.46574 -3552.2713 0 1434800 -3552.2715 -3552.2715 48.245072 0.98711737 94.247745 49.500352 -3552.2715 0 1434900 -3552.2715 -3552.2715 -2.1561649 -3.5737622 -2.557511 -0.3372216 -3552.2715 0 1435000 -3552.2715 -3552.2715 -0.5087021 -1.0291914 -1.1123598 0.61544491 -3552.2715 0 1435100 -3552.2715 -3552.2715 -0.18152943 -2.3049654 1.3723722 0.38800491 -3552.2715 0 1435200 -3552.2715 -3552.2715 -0.078478948 -0.28786111 0.010146348 0.042277919 -3552.2715 0 1435300 -3552.2715 -3552.2715 -0.0032560886 -0.010355954 0.00062032342 -3.2634657e-05 -3552.2715 0 1435400 -3552.2715 -3552.2715 3.2757575e-05 1.9331691e-05 -4.749838e-05 0.00012643942 -3552.2715 0 1435500 -3552.2715 -3552.2715 -1.9717313e-07 -2.6450572e-06 1.3012251e-06 7.5231279e-07 -3552.2715 0 1435512 -3552.2715 -3552.2715 3.1507895e-07 -1.1247324e-07 1.0393867e-06 1.8323337e-08 -3552.2715 0 Loop time of 1.605 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.26475261 -3552.27153951 -3552.27153951 Force two-norm initial, final = 6.41973 1.3765e-09 Force max component initial, final = 6.17988 1.10307e-09 Final line search alpha, max atom move = 1 1.10307e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 73.78 Neigh | 0.20184 | 0.20184 | 0.20184 | 0.0 | 12.58 Comm | 0.06335 | 0.06335 | 0.06335 | 0.0 | 3.95 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.1545 | | | 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: 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 = 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 : 1435512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435512 -3552.1951 -3552.1951 344.62449 -159.58052 36.918485 1156.5355 -3552.1951 0 1435600 -3552.1954 -3552.1954 16.714004 35.313853 -1.2086936 16.036851 -3552.1954 0 1435700 -3552.1954 -3552.1954 0.32224895 -0.14089611 -1.187173 2.294816 -3552.1954 0 1435800 -3552.1954 -3552.1954 0.13942084 0.15926549 0.18487227 0.074124755 -3552.1954 0 1435900 -3552.1954 -3552.1954 0.016227298 0.0056749411 0.012271093 0.03073586 -3552.1954 0 1436000 -3552.1954 -3552.1954 0.0003131895 0.0020722021 0.00039850521 -0.0015311388 -3552.1954 0 1436100 -3552.1954 -3552.1954 3.9698687e-05 -9.7810928e-05 3.2613447e-05 0.00018429354 -3552.1954 0 1436180 -3552.1954 -3552.1954 -3.8436017e-06 -1.0908385e-05 -3.1106131e-06 2.4881934e-06 -3552.1954 0 Loop time of 1.21041 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.19507145 -3552.19539318 -3552.19539318 Force two-norm initial, final = 1.29309 1.2343e-08 Force max component initial, final = 1.22741 1.15771e-08 Final line search alpha, max atom move = 1 1.15771e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91969 | 0.91969 | 0.91969 | 0.0 | 75.98 Neigh | 0.12575 | 0.12575 | 0.12575 | 0.0 | 10.39 Comm | 0.046215 | 0.046215 | 0.046215 | 0.0 | 3.82 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.1178 | | | 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: 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 = 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 : 1436180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436180 -3552.3796 -3552.3796 -861.1224 421.57356 -78.343191 -2926.5976 -3552.3796 0 1436200 -3552.3812 -3552.3812 -842.73428 -820.27716 -1426.8665 -281.05922 -3552.3812 0 1436300 -3552.3814 -3552.3814 -19.901141 -90.504835 53.386609 -22.585197 -3552.3814 0 1436400 -3552.3814 -3552.3814 1.117025 7.7398557 -4.272494 -0.11628666 -3552.3814 0 1436500 -3552.3814 -3552.3814 0.058036492 -2.2510291 -2.056178 4.4813166 -3552.3814 0 1436600 -3552.3814 -3552.3814 0.44502989 0.51496285 0.25806026 0.56206656 -3552.3814 0 1436700 -3552.3814 -3552.3814 -0.0046451541 -0.014230851 0.30330753 -0.30301215 -3552.3814 0 1436800 -3552.3814 -3552.3814 0.21600657 0.19402083 0.28869377 0.1653051 -3552.3814 0 1436900 -3552.3814 -3552.3814 0.29638774 0.47759015 0.18693925 0.22463384 -3552.3814 0 1437000 -3552.3814 -3552.3814 0.0047828403 0.005115355 0.0041029885 0.0051301774 -3552.3814 0 1437100 -3552.3814 -3552.3814 1.1840198e-05 -2.9591423e-05 5.5506654e-06 5.9561352e-05 -3552.3814 0 1437181 -3552.3814 -3552.3814 -4.4228697e-05 -2.6231976e-05 -7.7879368e-05 -2.8574746e-05 -3552.3814 0 Loop time of 1.83533 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 = -3552.37956614 -3552.38143712 -3552.38143712 Force two-norm initial, final = 3.25537 9.29068e-08 Force max component initial, final = 3.10599 8.26497e-08 Final line search alpha, max atom move = 1 8.26497e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 76.89 Neigh | 0.16986 | 0.16986 | 0.16986 | 0.0 | 9.26 Comm | 0.069852 | 0.069852 | 0.069852 | 0.0 | 3.81 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.06 Other | | 0.1831 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1437181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437181 -3552.8197 -3552.8197 -2225.9162 792.63466 -322.94138 -7147.442 -3552.8197 0 1437200 -3552.8291 -3552.8291 -146.68442 -85.148494 -289.04883 -65.855926 -3552.8291 0 1437300 -3552.8308 -3552.8308 -34.416518 -48.737648 61.098044 -115.60995 -3552.8308 0 1437400 -3552.8308 -3552.8308 1.0716904 1.3942956 1.1828863 0.6378893 -3552.8308 0 1437500 -3552.8308 -3552.8308 3.5446735 1.7334853 4.7253948 4.1751404 -3552.8308 0 1437600 -3552.8308 -3552.8308 -0.19065698 -0.49276778 -0.12869949 0.049496346 -3552.8308 0 1437688 -3552.8308 -3552.8308 0.062047117 -0.05719667 0.23880943 0.0045285877 -3552.8308 0 Loop time of 1.04378 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 = -3552.81968384 -3552.83081673 -3552.83081673 Force two-norm initial, final = 7.91536 0.000319166 Force max component initial, final = 7.58521 0.000253409 Final line search alpha, max atom move = 1 0.000253409 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70516 | 0.70516 | 0.70516 | 0.0 | 67.56 Neigh | 0.20582 | 0.20582 | 0.20582 | 0.0 | 19.72 Comm | 0.041522 | 0.041522 | 0.041522 | 0.0 | 3.98 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.0905 | | | 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: 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 = 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 : 1437688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437688 -3553.5199 -3553.5199 -3512.4015 1134.2634 -473.87456 -11197.593 -3553.5199 0 1437700 -3553.5422 -3553.5422 593.08634 -120.91643 505.7179 1394.4575 -3553.5422 0 1437800 -3553.5476 -3553.5476 -28.733128 -39.647547 -43.94538 -2.6064576 -3553.5476 0 1437900 -3553.5478 -3553.5478 -12.189533 -4.3514186 -11.784603 -20.432577 -3553.5478 0 1438000 -3553.5478 -3553.5478 4.8246502 1.5749673 5.7269331 7.1720501 -3553.5478 0 1438100 -3553.5478 -3553.5478 -0.12611549 0.076573085 -0.17008586 -0.2848337 -3553.5478 0 1438200 -3553.5478 -3553.5478 0.039448785 0.3122382 -0.010382056 -0.18350978 -3553.5478 0 1438300 -3553.5478 -3553.5478 -0.11726916 0.056484283 -0.24341677 -0.164875 -3553.5478 0 1438400 -3553.5478 -3553.5478 0.0014503089 0.045879561 -0.015477844 -0.026050791 -3553.5478 0 1438500 -3553.5478 -3553.5478 0.0088195267 0.0086432731 0.014377193 0.0034381138 -3553.5478 0 1438600 -3553.5478 -3553.5478 -7.4771187e-07 0.00011021574 9.1795343e-05 -0.00020425422 -3553.5478 0 1438673 -3553.5478 -3553.5478 7.4105453e-08 -3.5601074e-07 -2.0860226e-07 7.8692936e-07 -3553.5478 0 Loop time of 1.83906 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.5199281 -3553.54782128 -3553.54782128 Force two-norm initial, final = 12.3892 1.47468e-09 Force max component initial, final = 11.882 8.35029e-10 Final line search alpha, max atom move = 1 8.35029e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 74.55 Neigh | 0.22149 | 0.22149 | 0.22149 | 0.0 | 12.04 Comm | 0.070466 | 0.070466 | 0.070466 | 0.0 | 3.83 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1747 | | | 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: 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 = 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 : 1438673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438673 -3554.487 -3554.487 -4832.6826 1340.6972 -693.41195 -15145.333 -3554.487 0 1438700 -3554.5334 -3554.5334 -3144.7482 -2715.2557 -5616.2466 -1102.7423 -3554.5334 0 1438800 -3554.5391 -3554.5391 145.56772 33.755892 122.78791 280.15937 -3554.5391 0 1438900 -3554.5391 -3554.5391 -1.7952703 -2.8227087 0.87520867 -3.4383109 -3554.5391 0 1439000 -3554.5391 -3554.5391 3.2868162 5.8566425 -0.37685923 4.3806652 -3554.5391 0 1439100 -3554.5391 -3554.5391 -0.4491089 -0.69492849 -0.42585817 -0.22654003 -3554.5391 0 1439200 -3554.5391 -3554.5391 0.29836724 0.26529153 0.073189803 0.55662038 -3554.5391 0 1439278 -3554.5391 -3554.5391 0.00095314016 0.00077238423 0.00031519681 0.0017718395 -3554.5391 0 Loop time of 1.23431 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.48702398 -3554.53913349 -3554.53913349 Force two-norm initial, final = 16.7432 3.10938e-06 Force max component initial, final = 16.068 1.87978e-06 Final line search alpha, max atom move = 1 1.87978e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83265 | 0.83265 | 0.83265 | 0.0 | 67.46 Neigh | 0.24498 | 0.24498 | 0.24498 | 0.0 | 19.85 Comm | 0.04939 | 0.04939 | 0.04939 | 0.0 | 4.00 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.1064 | | | 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: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 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 : 1439278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439278 -3555.7279 -3555.7279 -6044.2272 1651.1395 -854.04743 -18929.774 -3555.7279 0 1439300 -3555.7999 -3555.7999 -198.83796 4021.4886 -598.97824 -4019.0242 -3555.7999 0 1439400 -3555.8107 -3555.8107 -7.6499309 -292.68736 80.1254 189.61216 -3555.8107 0 1439500 -3555.8111 -3555.8111 -165.02646 -96.270545 -354.37266 -44.436178 -3555.8111 0 1439600 -3555.8111 -3555.8111 5.764733 3.7092229 6.6225868 6.9623893 -3555.8111 0 1439700 -3555.8111 -3555.8111 1.0155287 -0.72244081 0.9686397 2.8003873 -3555.8111 0 1439800 -3555.8111 -3555.8111 0.025485247 0.027831332 0.002147339 0.046477071 -3555.8111 0 1439825 -3555.8111 -3555.8111 -0.0036768007 0.047366285 -0.014830232 -0.043566455 -3555.8111 0 Loop time of 1.23995 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.72790395 -3555.81109455 -3555.81109455 Force two-norm initial, final = 20.9284 7.79419e-05 Force max component initial, final = 20.0778 5.02207e-05 Final line search alpha, max atom move = 1 5.02207e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78744 | 0.78744 | 0.78744 | 0.0 | 63.51 Neigh | 0.29762 | 0.29762 | 0.29762 | 0.0 | 24.00 Comm | 0.05142 | 0.05142 | 0.05142 | 0.0 | 4.15 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.1027 | | | 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: 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 = 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 : 1439825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439825 -3557.2469 -3557.2469 -7399.9403 1665.2485 -1210.178 -22654.891 -3557.2469 0 1439900 -3557.3649 -3557.3649 140.22027 -504.74075 1346.2299 -420.82836 -3557.3649 0 1440000 -3557.3676 -3557.3676 -16.734973 140.20172 -200.43718 10.030533 -3557.3676 0 1440100 -3557.3677 -3557.3677 69.094907 76.898954 139.13692 -8.7511482 -3557.3677 0 1440200 -3557.3677 -3557.3677 -10.831143 -11.16102 -1.1814417 -20.150966 -3557.3677 0 1440300 -3557.3677 -3557.3677 3.8491511 6.0449072 7.6431499 -2.1406039 -3557.3677 0 1440400 -3557.3677 -3557.3677 -0.7068683 -0.39210624 -0.1595833 -1.5689154 -3557.3677 0 1440500 -3557.3677 -3557.3677 -0.056285958 -0.07249547 -0.049155813 -0.047206592 -3557.3677 0 1440600 -3557.3677 -3557.3677 8.6271552e-05 -0.00019539286 0.00020312182 0.00025108569 -3557.3677 0 1440700 -3557.3677 -3557.3677 1.6549512e-05 2.0935147e-05 1.5720622e-05 1.2992768e-05 -3557.3677 0 1440752 -3557.3677 -3557.3677 8.0577874e-09 -4.5290474e-08 3.302566e-08 3.6438176e-08 -3557.3677 0 Loop time of 1.91593 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 = -3557.24688662 -3557.36770664 -3557.36770664 Force two-norm initial, final = 25.0269 2.79337e-10 Force max component initial, final = 24.021 6.20056e-11 Final line search alpha, max atom move = 1 6.20056e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2886 | 1.2886 | 1.2886 | 0.0 | 67.26 Neigh | 0.38289 | 0.38289 | 0.38289 | 0.0 | 19.98 Comm | 0.077236 | 0.077236 | 0.077236 | 0.0 | 4.03 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.06 Other | | 0.1659 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440752 -3559.0399 -3559.0399 -8501.816 1760.3137 -1268.1654 -25997.596 -3559.0399 0 1440800 -3559.1938 -3559.1938 419.11747 1076.8113 -202.06043 382.60151 -3559.1938 0 1440900 -3559.2005 -3559.2005 8.7022625 -40.720871 -38.869314 105.69697 -3559.2005 0 1441000 -3559.2012 -3559.2012 46.416048 116.29893 -21.220004 44.16922 -3559.2012 0 1441100 -3559.2012 -3559.2012 -13.619906 -45.616759 8.1808159 -3.4237748 -3559.2012 0 1441200 -3559.2012 -3559.2012 0.41232716 -4.2756065 2.4631839 3.0494041 -3559.2012 0 1441300 -3559.2012 -3559.2012 -0.93948232 2.5696613 -4.1238111 -1.2642971 -3559.2012 0 1441400 -3559.2012 -3559.2012 0.68324031 0.75319509 0.71261263 0.58391321 -3559.2012 0 1441500 -3559.2012 -3559.2012 0.2010346 0.077207411 0.54757651 -0.021680122 -3559.2012 0 1441600 -3559.2012 -3559.2012 0.0010950106 -0.0041060768 0.0031195325 0.004271576 -3559.2012 0 1441700 -3559.2012 -3559.2012 -4.460611e-08 1.3589529e-07 4.0959543e-07 -6.7930905e-07 -3559.2012 0 1441784 -3559.2012 -3559.2012 1.4315999e-07 1.5546759e-07 5.7670015e-08 2.1634236e-07 -3559.2012 0 Loop time of 2.07445 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.03993771 -3559.20122794 -3559.20122794 Force two-norm initial, final = 28.7009 4.4174e-10 Force max component initial, final = 27.5545 2.29303e-10 Final line search alpha, max atom move = 1 2.29303e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 70.04 Neigh | 0.34995 | 0.34995 | 0.34995 | 0.0 | 16.87 Comm | 0.082366 | 0.082366 | 0.082366 | 0.0 | 3.97 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.06 Other | | 0.1878 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 292 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441784 -3561.0803 -3561.0803 -9313.1621 1670.5782 -1219.4547 -28390.61 -3561.0803 0 1441800 -3561.2511 -3561.2511 4516.4229 7937.9989 2782.5435 2828.7263 -3561.2511 0 1441900 -3561.2765 -3561.2765 -103.75871 43.669169 -143.04808 -211.89722 -3561.2765 0 1442000 -3561.2785 -3561.2785 6.3300613 49.120565 -5.6889615 -24.44142 -3561.2785 0 1442100 -3561.2785 -3561.2785 2.3627271 10.875257 8.0195963 -11.806672 -3561.2785 0 1442200 -3561.2785 -3561.2785 -2.7039353 2.1290899 -7.2087473 -3.0321487 -3561.2785 0 1442300 -3561.2785 -3561.2785 0.62586535 0.70002708 0.31148381 0.86608515 -3561.2785 0 1442400 -3561.2785 -3561.2785 0.29104737 0.4227929 0.28280099 0.16754823 -3561.2785 0 1442500 -3561.2785 -3561.2785 -0.0031801061 -0.0073434312 -0.0073072624 0.0051103754 -3561.2785 0 1442600 -3561.2785 -3561.2785 0.00023289902 0.00020737593 0.00025785964 0.00023346149 -3561.2785 0 1442700 -3561.2785 -3561.2785 2.4006996e-06 5.347946e-05 -4.9632622e-05 3.3552605e-06 -3561.2785 0 1442800 -3561.2785 -3561.2785 1.0183509e-07 1.3381353e-07 1.9923347e-07 -2.7541725e-08 -3561.2785 0 1442873 -3561.2785 -3561.2785 7.4479676e-08 1.3087517e-07 1.1877202e-07 -2.6208154e-08 -3561.2785 0 Loop time of 2.24596 on 1 procs for 1089 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.08034899 -3561.27849722 -3561.27849722 Force two-norm initial, final = 31.3438 2.29571e-10 Force max component initial, final = 30.0775 1.38572e-10 Final line search alpha, max atom move = 1 1.38572e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5772 | 1.5772 | 1.5772 | 0.0 | 70.22 Neigh | 0.37317 | 0.37317 | 0.37317 | 0.0 | 16.62 Comm | 0.088555 | 0.088555 | 0.088555 | 0.0 | 3.94 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.06 Other | | 0.2054 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 318 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442873 -3563.3005 -3563.3005 -9784.611 1367.9367 -1145.8304 -29575.939 -3563.3005 0 1442900 -3563.5023 -3563.5023 1352.4801 675.74711 1211.0372 2170.6561 -3563.5023 0 1443000 -3563.5219 -3563.5219 -116.03899 -318.19628 -90.432403 60.511719 -3563.5219 0 1443100 -3563.5225 -3563.5225 -11.862934 -3.8768149 -32.205071 0.49308532 -3563.5225 0 1443200 -3563.5226 -3563.5226 -6.3656266 0.48427953 -32.366686 12.785527 -3563.5226 0 1443300 -3563.5226 -3563.5226 0.93329397 -0.12449879 1.4872384 1.4371423 -3563.5226 0 1443400 -3563.5226 -3563.5226 0.60095011 0.85111734 -0.20882881 1.1605618 -3563.5226 0 1443500 -3563.5226 -3563.5226 -0.35874857 0.12435303 -1.1520214 -0.048577389 -3563.5226 0 1443600 -3563.5226 -3563.5226 -0.16466878 -0.38399789 -0.047803747 -0.062204711 -3563.5226 0 1443700 -3563.5226 -3563.5226 -0.001950117 -0.0072809909 0.003279452 -0.001848812 -3563.5226 0 1443800 -3563.5226 -3563.5226 -0.001008274 0.0015754959 -0.0026925626 -0.0019077554 -3563.5226 0 1443900 -3563.5226 -3563.5226 -1.5582457e-05 2.33768e-05 3.5673995e-05 -0.00010579816 -3563.5226 0 1444000 -3563.5226 -3563.5226 2.346571e-07 -1.7470163e-07 5.3033732e-07 3.4833561e-07 -3563.5226 0 1444074 -3563.5226 -3563.5226 -1.6132786e-07 -4.7703107e-08 -2.0032801e-07 -2.3595246e-07 -3563.5226 0 Loop time of 2.3717 on 1 procs for 1201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.30046356 -3563.52256928 -3563.52256928 Force two-norm initial, final = 32.662 3.33131e-10 Force max component initial, final = 31.3181 2.49865e-10 Final line search alpha, max atom move = 1 2.49865e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7136 | 1.7136 | 1.7136 | 0.0 | 72.25 Neigh | 0.34102 | 0.34102 | 0.34102 | 0.0 | 14.38 Comm | 0.092813 | 0.092813 | 0.092813 | 0.0 | 3.91 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.06 Other | | 0.2225 | | | 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: 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 = 280 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444074 -3565.566 -3565.566 -9883.1227 655.48049 -978.9143 -29325.934 -3565.566 0 1444100 -3565.7628 -3565.7628 -6748.6285 -6538.6837 -6374.6961 -7332.5056 -3565.7628 0 1444200 -3565.7859 -3565.7859 106.20138 -38.751766 12.020626 345.33529 -3565.7859 0 1444300 -3565.7866 -3565.7866 62.229012 -2.5465656 125.01129 64.222311 -3565.7866 0 1444400 -3565.7867 -3565.7867 -44.481763 -46.088627 6.905268 -94.261929 -3565.7867 0 1444500 -3565.7867 -3565.7867 -26.635294 1.1932824 -43.894721 -37.204443 -3565.7867 0 1444600 -3565.7867 -3565.7867 1.6430008 3.3656992 0.87845568 0.68484754 -3565.7867 0 1444700 -3565.7867 -3565.7867 -0.6116686 0.59003058 -1.8556079 -0.56942851 -3565.7867 0 1444800 -3565.7867 -3565.7867 0.16199007 -0.23736486 0.048534459 0.67480061 -3565.7867 0 1444900 -3565.7867 -3565.7867 -0.053992594 -0.05329681 -0.081906364 -0.026774607 -3565.7867 0 1445000 -3565.7867 -3565.7867 0.0050594891 0.0083578999 0.0074655655 -0.00064499818 -3565.7867 0 1445100 -3565.7867 -3565.7867 0.0011271023 0.0019574392 0.0014202851 3.5826493e-06 -3565.7867 0 1445200 -3565.7867 -3565.7867 2.8470992e-06 8.1962819e-06 -4.3580131e-06 4.7030288e-06 -3565.7867 0 1445231 -3565.7867 -3565.7867 7.0433352e-08 1.2075492e-07 4.3725269e-08 4.681987e-08 -3565.7867 0 Loop time of 2.27688 on 1 procs for 1157 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.56603128 -3565.78665773 -3565.78665773 Force two-norm initial, final = 32.364 1.72779e-10 Force max component initial, final = 31.0381 1.27728e-10 Final line search alpha, max atom move = 1 1.27728e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6581 | 1.6581 | 1.6581 | 0.0 | 72.82 Neigh | 0.31803 | 0.31803 | 0.31803 | 0.0 | 13.97 Comm | 0.087219 | 0.087219 | 0.087219 | 0.0 | 3.83 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.06 Other | | 0.2119 | | | 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: 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 = 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 : 1445231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445231 -3567.6583 -3567.6583 -8798.3044 -88.446717 -308.20803 -25998.258 -3567.6583 0 1445300 -3567.8303 -3567.8303 20.071909 935.38116 -680.75495 -194.41048 -3567.8303 0 1445400 -3567.8349 -3567.8349 70.994589 -3.2223993 128.57155 87.634618 -3567.8349 0 1445500 -3567.8352 -3567.8352 -10.257978 9.0976678 -2.5562132 -37.315387 -3567.8352 0 1445600 -3567.8352 -3567.8352 -12.682694 -32.887435 -7.7170375 2.556391 -3567.8352 0 1445700 -3567.8352 -3567.8352 -10.383279 -2.8345476 -2.6661341 -25.649155 -3567.8352 0 1445800 -3567.8352 -3567.8352 2.6548798 4.9262858 3.1963967 -0.15804296 -3567.8352 0 1445900 -3567.8352 -3567.8352 -0.33838454 1.4009429 -2.7479307 0.33183425 -3567.8352 0 1446000 -3567.8352 -3567.8352 -0.21927195 -0.12136738 -0.33576245 -0.20068603 -3567.8352 0 1446036 -3567.8352 -3567.8352 -0.16014838 -0.048993293 -0.34069293 -0.090758907 -3567.8352 0 Loop time of 1.72239 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.6582629 -3567.83518667 -3567.83518667 Force two-norm initial, final = 28.7071 0.000502193 Force max component initial, final = 27.503 0.000360276 Final line search alpha, max atom move = 1 0.000360276 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 66.87 Neigh | 0.35228 | 0.35228 | 0.35228 | 0.0 | 20.45 Comm | 0.068893 | 0.068893 | 0.068893 | 0.0 | 4.00 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.1482 | | | 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: 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 = 300 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446036 -3569.2635 -3569.2635 -6609.5734 -986.75179 491.75404 -19333.723 -3569.2635 0 1446100 -3569.3574 -3569.3574 203.10283 -773.79062 730.72484 652.37426 -3569.3574 0 1446200 -3569.36 -3569.36 -13.139269 -54.300794 -106.78397 121.66696 -3569.36 0 1446300 -3569.3601 -3569.3601 -0.41560924 10.494782 -17.232352 5.4907427 -3569.3601 0 1446400 -3569.3601 -3569.3601 9.866825 20.966462 10.825228 -2.1912144 -3569.3601 0 1446500 -3569.3601 -3569.3601 -0.40509158 -0.4980672 -0.8109879 0.09378036 -3569.3601 0 1446600 -3569.3601 -3569.3601 0.0029302367 0.099852066 -0.0068610918 -0.084200264 -3569.3601 0 1446700 -3569.3601 -3569.3601 -0.014096425 -0.041972276 -0.043126189 0.042809189 -3569.3601 0 1446800 -3569.3601 -3569.3601 0.00036486093 -0.0017703201 -0.00074268082 0.0036075837 -3569.3601 0 1446900 -3569.3601 -3569.3601 -0.0011400389 -0.0015486061 -0.00062318949 -0.0012483212 -3569.3601 0 1447000 -3569.3601 -3569.3601 -2.3260904e-06 -4.5279765e-06 -2.5552392e-06 1.0494458e-07 -3569.3601 0 1447085 -3569.3601 -3569.3601 7.5037987e-08 4.8198673e-08 1.0533633e-07 7.1578958e-08 -3569.3601 0 Loop time of 2.05853 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.26346856 -3569.36012249 -3569.36012249 Force two-norm initial, final = 21.3946 2.95219e-10 Force max component initial, final = 20.4442 1.11355e-10 Final line search alpha, max atom move = 1 1.11355e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 71.95 Neigh | 0.30781 | 0.30781 | 0.30781 | 0.0 | 14.95 Comm | 0.079617 | 0.079617 | 0.079617 | 0.0 | 3.87 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.06 Other | | 0.1885 | | | 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: 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 = 272 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447085 -3570.0476 -3570.0476 -3268.4699 -2157.386 1525.6179 -9173.6415 -3570.0476 0 1447100 -3570.0656 -3570.0656 -990.78856 -1241.4123 907.51834 -2638.4718 -3570.0656 0 1447200 -3570.0686 -3570.0686 110.75355 318.3735 -102.07716 115.96432 -3570.0686 0 1447300 -3570.0686 -3570.0686 -1.2881337 -4.8375163 -9.4269811 10.400096 -3570.0686 0 1447400 -3570.0686 -3570.0686 -5.3933982 3.8544667 -8.0991948 -11.935467 -3570.0686 0 1447500 -3570.0686 -3570.0686 -1.7416068 1.785232 -2.3795858 -4.6304667 -3570.0686 0 1447600 -3570.0686 -3570.0686 0.12674441 -0.55450498 0.18607263 0.74866559 -3570.0686 0 1447700 -3570.0686 -3570.0686 0.023375497 0.015800979 0.014036574 0.040288937 -3570.0686 0 1447800 -3570.0686 -3570.0686 0.0008128469 0.00083622983 0.00065339303 0.00094891784 -3570.0686 0 1447900 -3570.0686 -3570.0686 1.3278107e-06 -6.3169745e-07 3.2701843e-07 4.288111e-06 -3570.0686 0 1447972 -3570.0686 -3570.0686 -1.1108927e-07 -1.2162853e-07 -4.3831883e-08 -1.678074e-07 -3570.0686 0 Loop time of 1.74813 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.04763086 -3570.06862557 -3570.06862557 Force two-norm initial, final = 10.5146 3.90906e-10 Force max component initial, final = 9.69775 1.774e-10 Final line search alpha, max atom move = 1 1.774e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 72.45 Neigh | 0.24988 | 0.24988 | 0.24988 | 0.0 | 14.29 Comm | 0.067667 | 0.067667 | 0.067667 | 0.0 | 3.87 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.06 Other | | 0.1627 | | | 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: 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 = 215 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447972 -3569.8433 -3569.8433 886.77436 -3210.6194 2843.846 3027.0965 -3569.8433 0 1448000 -3569.8457 -3569.8457 81.255301 43.44528 192.22973 8.09089 -3569.8457 0 1448100 -3569.8459 -3569.8459 -121.01367 -64.75551 -195.11525 -103.17025 -3569.8459 0 1448200 -3569.8459 -3569.8459 2.5582385 3.6226401 2.7698368 1.2822387 -3569.8459 0 1448300 -3569.8459 -3569.8459 1.1136492 0.41687594 0.9663222 1.9577493 -3569.8459 0 1448400 -3569.8459 -3569.8459 0.12944138 -0.65445919 -0.051861512 1.0946448 -3569.8459 0 1448500 -3569.8459 -3569.8459 0.0024670538 0.0059424775 0.0070550079 -0.0055963241 -3569.8459 0 1448600 -3569.8459 -3569.8459 0.0046764229 0.0029529932 0.0038003109 0.0072759646 -3569.8459 0 1448700 -3569.8459 -3569.8459 -0.00028553519 -0.00030216017 -0.00029326725 -0.00026117815 -3569.8459 0 1448800 -3569.8459 -3569.8459 1.8531321e-07 -6.9343875e-07 4.5902312e-07 7.9035527e-07 -3569.8459 0 1448818 -3569.8459 -3569.8459 -5.8594591e-08 -1.0326761e-08 9.4637348e-08 -2.6009436e-07 -3569.8459 0 Loop time of 1.55486 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.84330839 -3569.84592718 -3569.84592718 Force two-norm initial, final = 5.64022 4.62445e-10 Force max component initial, final = 3.39358 2.74911e-10 Final line search alpha, max atom move = 1 2.74911e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 75.49 Neigh | 0.17453 | 0.17453 | 0.17453 | 0.0 | 11.22 Comm | 0.058445 | 0.058445 | 0.058445 | 0.0 | 3.76 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.147 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 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 : 1448818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448818 -3568.7735 -3568.7735 4854.2434 -3795.847 3816.5441 14542.033 -3568.7735 0 1448900 -3568.821 -3568.821 -121.76375 61.881728 -389.66689 -37.506091 -3568.821 0 1449000 -3568.8219 -3568.8219 162.31872 89.942705 321.14021 75.873252 -3568.8219 0 1449100 -3568.8219 -3568.8219 -59.515881 -100.15513 -82.298881 3.9063721 -3568.8219 0 1449200 -3568.8219 -3568.8219 0.11023758 -0.63656188 0.50593445 0.46134018 -3568.8219 0 1449300 -3568.8219 -3568.8219 0.48806849 0.26994962 0.95809761 0.23615826 -3568.8219 0 1449400 -3568.8219 -3568.8219 0.031388327 -0.26727485 0.07130812 0.29013171 -3568.8219 0 1449500 -3568.8219 -3568.8219 -0.046463268 0.047809286 -0.065486047 -0.12171304 -3568.8219 0 1449600 -3568.8219 -3568.8219 -0.0011580688 -0.0036299559 0.0097239613 -0.0095682117 -3568.8219 0 1449700 -3568.8219 -3568.8219 -1.7122403e-05 -7.1534826e-06 -9.8193259e-05 5.3979533e-05 -3568.8219 0 1449800 -3568.8219 -3568.8219 -1.6800757e-07 -1.5217376e-06 9.5858066e-07 5.9134252e-08 -3568.8219 0 1449817 -3568.8219 -3568.8219 6.9677755e-07 3.9995778e-07 1.1237941e-06 5.6658079e-07 -3568.8219 0 Loop time of 1.94276 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.77346165 -3568.82189339 -3568.82189339 Force two-norm initial, final = 17.0475 1.8429e-09 Force max component initial, final = 15.3713 1.18799e-09 Final line search alpha, max atom move = 1 1.18799e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 71.84 Neigh | 0.28984 | 0.28984 | 0.28984 | 0.0 | 14.92 Comm | 0.076885 | 0.076885 | 0.076885 | 0.0 | 3.96 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.06 Other | | 0.179 | | | 9.21 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 242 Dangerous builds = 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 : 1449817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449817 -3567.1728 -3567.1728 7718.3727 -3977.8781 4371.1356 22761.861 -3567.1728 0 1449900 -3567.2823 -3567.2823 -342.36903 247.22209 -571.44801 -702.88117 -3567.2823 0 1450000 -3567.2836 -3567.2836 57.451991 96.637169 86.340334 -10.621529 -3567.2836 0 1450100 -3567.2837 -3567.2837 -9.9908786 -4.6257954 -37.35501 12.00817 -3567.2837 0 1450200 -3567.2837 -3567.2837 -2.0441996 1.1986833 -2.3405905 -4.9906915 -3567.2837 0 1450300 -3567.2837 -3567.2837 -1.2063118 -0.36796079 -2.2243709 -1.0266038 -3567.2837 0 1450400 -3567.2837 -3567.2837 -0.12497064 -0.063353718 -0.25200305 -0.059555149 -3567.2837 0 1450457 -3567.2837 -3567.2837 0.016240958 0.007905106 -0.012915182 0.053732949 -3567.2837 0 Loop time of 1.31162 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 = -3567.17284726 -3567.28366053 -3567.28366053 Force two-norm initial, final = 25.8867 5.9195e-05 Force max component initial, final = 24.0644 5.68039e-05 Final line search alpha, max atom move = 1 5.68039e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88658 | 0.88658 | 0.88658 | 0.0 | 67.59 Neigh | 0.25478 | 0.25478 | 0.25478 | 0.0 | 19.42 Comm | 0.05348 | 0.05348 | 0.05348 | 0.0 | 4.08 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1159 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 227 Dangerous builds = 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 : 1450457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450457 -3565.3887 -3565.3887 8853.9164 -4020.054 4365.3507 26216.453 -3565.3887 0 1450500 -3565.5259 -3565.5259 246.99813 654.86973 -207.81559 293.94025 -3565.5259 0 1450600 -3565.5335 -3565.5335 19.849189 34.537458 24.341876 0.66823179 -3565.5335 0 1450700 -3565.5336 -3565.5336 5.6535208 12.273183 1.2925749 3.394804 -3565.5336 0 1450800 -3565.5336 -3565.5336 -103.23015 -94.286891 -3.0168513 -212.38672 -3565.5336 0 1450900 -3565.5336 -3565.5336 -0.20618498 -1.1717093 -0.14073214 0.6938865 -3565.5336 0 1451000 -3565.5336 -3565.5336 0.28411475 0.23271304 0.5020997 0.11753151 -3565.5336 0 1451100 -3565.5336 -3565.5336 -0.038124525 -0.2591093 -0.13921901 0.28395474 -3565.5336 0 1451200 -3565.5336 -3565.5336 0.01358902 0.0062824359 0.0087789953 0.025705628 -3565.5336 0 1451300 -3565.5336 -3565.5336 -0.0044314702 0.00085893459 -0.0024330724 -0.011720273 -3565.5336 0 1451400 -3565.5336 -3565.5336 -1.773034e-05 -2.4943619e-05 -1.0324386e-05 -1.7923016e-05 -3565.5336 0 1451500 -3565.5336 -3565.5336 8.6637332e-08 1.685429e-06 -1.7938128e-06 3.6829583e-07 -3565.5336 0 1451585 -3565.5336 -3565.5336 8.5445281e-08 8.5649929e-08 9.000975e-08 8.0676164e-08 -3565.5336 0 Loop time of 2.16873 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.38871816 -3565.53360383 -3565.53360383 Force two-norm initial, final = 29.6213 2.06767e-10 Force max component initial, final = 27.7251 9.52153e-11 Final line search alpha, max atom move = 1 9.52153e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 73.22 Neigh | 0.28952 | 0.28952 | 0.28952 | 0.0 | 13.35 Comm | 0.084238 | 0.084238 | 0.084238 | 0.0 | 3.88 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.06 Other | | 0.2055 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 239 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 : 1451585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451585 -3563.6479 -3563.6479 9019.1845 -3630.3914 4033.4673 26654.478 -3563.6479 0 1451600 -3563.7676 -3563.7676 -3182.9488 4795.1754 -11222.416 -3121.6056 -3563.7676 0 1451700 -3563.7936 -3563.7936 79.039753 141.4438 220.35911 -124.68365 -3563.7936 0 1451800 -3563.7941 -3563.7941 11.469959 11.565944 17.998076 4.8458582 -3563.7941 0 1451900 -3563.7941 -3563.7941 -84.624613 -67.920275 -88.582806 -97.370758 -3563.7941 0 1452000 -3563.7942 -3563.7942 -1.128057 3.2917295 -3.0165448 -3.6593556 -3563.7942 0 1452100 -3563.7942 -3563.7942 0.37125636 -2.1666082 0.61968319 2.6606941 -3563.7942 0 1452200 -3563.7942 -3563.7942 0.68746111 -0.33994586 1.7254503 0.67687891 -3563.7942 0 1452300 -3563.7942 -3563.7942 0.026605581 -0.2461457 0.21207847 0.11388398 -3563.7942 0 1452400 -3563.7942 -3563.7942 0.0012841276 0.0029618558 -0.0039068685 0.0047973955 -3563.7942 0 1452500 -3563.7942 -3563.7942 0.00025386352 0.0031170103 -0.00020773078 -0.002147689 -3563.7942 0 1452600 -3563.7942 -3563.7942 7.5919714e-05 6.2595416e-05 2.8272937e-05 0.00013689079 -3563.7942 0 1452668 -3563.7942 -3563.7942 0.0001262141 0.00013296923 0.00011947682 0.00012619625 -3563.7942 0 Loop time of 2.18874 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.64786928 -3563.79415122 -3563.79415122 Force two-norm initial, final = 29.96 2.31954e-07 Force max component initial, final = 28.1983 1.4074e-07 Final line search alpha, max atom move = 1 1.4074e-07 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 71.00 Neigh | 0.34699 | 0.34699 | 0.34699 | 0.0 | 15.85 Comm | 0.08522 | 0.08522 | 0.08522 | 0.0 | 3.89 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.06 Other | | 0.2009 | | | 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: 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 = 291 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 : 1452668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452668 -3562.0859 -3562.0859 8167.6857 -3419.8657 3462.9592 24459.964 -3562.0859 0 1452700 -3562.2007 -3562.2007 -2060.3424 -1130.2462 -494.75643 -4556.0246 -3562.2007 0 1452800 -3562.2085 -3562.2085 -16.512272 -457.79688 10.038732 398.22134 -3562.2085 0 1452900 -3562.2086 -3562.2086 141.80687 263.71944 133.24404 28.457122 -3562.2086 0 1453000 -3562.2086 -3562.2086 -42.445525 -53.161678 1.3269029 -75.5018 -3562.2086 0 1453100 -3562.2086 -3562.2086 -1.8963845 -0.072528487 -3.7293178 -1.8873072 -3562.2086 0 1453200 -3562.2086 -3562.2086 0.35741889 1.3181836 1.1702183 -1.4161452 -3562.2086 0 1453300 -3562.2086 -3562.2086 -0.1870516 -0.053765838 -0.17801604 -0.32937291 -3562.2086 0 1453400 -3562.2086 -3562.2086 4.4011945e-05 -0.0051081538 0.0036077845 0.0016324051 -3562.2086 0 1453423 -3562.2086 -3562.2086 -7.2854243e-05 0.002595445 -0.0024505562 -0.00036345155 -3562.2086 0 Loop time of 1.50817 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.08590714 -3562.20864108 -3562.20864108 Force two-norm initial, final = 27.4675 3.95054e-06 Force max component initial, final = 25.8864 2.74799e-06 Final line search alpha, max atom move = 1 2.74799e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 68.50 Neigh | 0.282 | 0.282 | 0.282 | 0.0 | 18.70 Comm | 0.060267 | 0.060267 | 0.060267 | 0.0 | 4.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1317 | | | 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: 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 = 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 : 1453423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453423 -3560.7609 -3560.7609 7101.8346 -2695.906 2900.4678 21100.942 -3560.7609 0 1453500 -3560.8503 -3560.8503 145.51684 335.64167 -51.959668 152.86853 -3560.8503 0 1453600 -3560.8521 -3560.8521 -43.943458 0.0093289978 -97.849793 -33.98991 -3560.8521 0 1453700 -3560.8521 -3560.8521 -27.62715 -4.8603793 -39.71743 -38.30364 -3560.8521 0 1453800 -3560.8521 -3560.8521 0.41477124 3.4779889 -2.495578 0.26190277 -3560.8521 0 1453900 -3560.8521 -3560.8521 0.10880194 0.19881303 0.040021822 0.08757096 -3560.8521 0 1454000 -3560.8521 -3560.8521 0.008541986 -0.082256141 -0.05251596 0.16039806 -3560.8521 0 1454100 -3560.8521 -3560.8521 -0.3062382 -0.47017518 -0.16569394 -0.28284549 -3560.8521 0 1454200 -3560.8521 -3560.8521 -0.010635909 -0.0062080746 -0.016372729 -0.0093269253 -3560.8521 0 1454300 -3560.8521 -3560.8521 -5.0812055e-06 1.2193021e-05 -1.6543431e-05 -1.0893206e-05 -3560.8521 0 1454400 -3560.8521 -3560.8521 -7.2324651e-08 -1.222091e-07 -6.5021742e-08 -2.9743108e-08 -3560.8521 0 1454439 -3560.8521 -3560.8521 1.822928e-08 4.0111522e-09 1.249344e-08 3.8183248e-08 -3560.8521 0 Loop time of 1.9513 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.76090765 -3560.85212695 -3560.85212695 Force two-norm initial, final = 23.6378 6.28385e-11 Force max component initial, final = 22.3392 4.04231e-11 Final line search alpha, max atom move = 1 4.04231e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 74.76 Neigh | 0.22886 | 0.22886 | 0.22886 | 0.0 | 11.73 Comm | 0.074504 | 0.074504 | 0.074504 | 0.0 | 3.82 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.06 Other | | 0.1877 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 197 Dangerous builds = 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 : 1454439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454439 -3559.7041 -3559.7041 5623.0052 -2310.1799 2234.7873 16944.408 -3559.7041 0 1454500 -3559.7612 -3559.7612 180.02319 190.74227 333.41813 15.909165 -3559.7612 0 1454600 -3559.7634 -3559.7634 129.28566 143.05765 161.70794 83.091379 -3559.7634 0 1454700 -3559.7634 -3559.7634 -12.466398 -12.463051 -11.135997 -13.800145 -3559.7634 0 1454800 -3559.7634 -3559.7634 -0.157799 -0.63057444 5.5376121 -5.3804347 -3559.7634 0 1454900 -3559.7634 -3559.7634 -2.040037 -2.2451911 -0.073415951 -3.801504 -3559.7634 0 1455000 -3559.7634 -3559.7634 0.013137522 0.013006446 0.022101677 0.0043044429 -3559.7634 0 1455100 -3559.7634 -3559.7634 -0.0097948828 0.00026879976 -0.01141948 -0.018233969 -3559.7634 0 1455200 -3559.7634 -3559.7634 -1.6340044e-06 3.4826181e-05 -3.7618117e-05 -2.1100767e-06 -3559.7634 0 1455300 -3559.7634 -3559.7634 1.77272e-07 -3.7077758e-09 2.3497107e-07 3.0055269e-07 -3559.7634 0 1455301 -3559.7634 -3559.7634 -7.0237723e-08 -1.1643129e-07 -6.6922142e-08 -2.7359731e-08 -3559.7634 0 Loop time of 1.69157 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 = -3559.70409707 -3559.76338746 -3559.76338746 Force two-norm initial, final = 18.9839 2.17814e-10 Force max component initial, final = 17.9443 1.23338e-10 Final line search alpha, max atom move = 1 1.23338e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 71.69 Neigh | 0.25567 | 0.25567 | 0.25567 | 0.0 | 15.11 Comm | 0.06584 | 0.06584 | 0.06584 | 0.0 | 3.89 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.06 Other | | 0.1561 | | | 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: 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 = 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 : 1455301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455301 -3558.9239 -3558.9239 4224.394 -1635.3808 1672.1704 12636.392 -3558.9239 0 1455400 -3558.9566 -3558.9566 -2258.399 -1161.101 -2768.7526 -2845.3433 -3558.9566 0 1455500 -3558.9568 -3558.9568 11.57772 37.848228 -0.59627269 -2.5187943 -3558.9568 0 1455600 -3558.9568 -3558.9568 7.5450883 -2.454005 7.9376507 17.151619 -3558.9568 0 1455700 -3558.9568 -3558.9568 -9.2268372 1.2550818 -11.720069 -17.215525 -3558.9568 0 1455800 -3558.9568 -3558.9568 0.16303563 -0.25101488 -0.73989309 1.4800148 -3558.9568 0 1455841 -3558.9568 -3558.9568 0.10800392 0.25232285 0.036774162 0.034914752 -3558.9568 0 Loop time of 1.18017 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 = -3558.92392961 -3558.9568468 -3558.9568468 Force two-norm initial, final = 14.1345 0.000400492 Force max component initial, final = 13.3854 0.000267338 Final line search alpha, max atom move = 1 0.000267338 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75336 | 0.75336 | 0.75336 | 0.0 | 63.84 Neigh | 0.27952 | 0.27952 | 0.27952 | 0.0 | 23.68 Comm | 0.048815 | 0.048815 | 0.048815 | 0.0 | 4.14 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.09773 | | | 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: 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 = 235 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 : 1455841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455841 -3558.4264 -3558.4264 2556.4987 -1272.6607 991.03831 7951.1186 -3558.4264 0 1455900 -3558.4394 -3558.4394 -75.698532 53.697605 -261.56846 -19.224743 -3558.4394 0 1456000 -3558.4398 -3558.4398 0.62784789 7.149174 -0.52015732 -4.7454731 -3558.4398 0 1456100 -3558.4398 -3558.4398 7.0024142 -0.30417065 21.001602 0.30981132 -3558.4398 0 1456200 -3558.4398 -3558.4398 -1.2727633 -1.3634645 -0.88922497 -1.5656005 -3558.4398 0 1456300 -3558.4398 -3558.4398 0.85110796 0.7864639 1.6216819 0.14517807 -3558.4398 0 1456400 -3558.4398 -3558.4398 -0.48233998 -0.8049002 -0.47617077 -0.16594898 -3558.4398 0 1456500 -3558.4398 -3558.4398 -0.15784432 -0.21485855 -0.26172285 0.0030484517 -3558.4398 0 1456600 -3558.4398 -3558.4398 0.015828286 0.0029992013 0.011415471 0.033070185 -3558.4398 0 1456700 -3558.4398 -3558.4398 -0.0022842153 -0.024313659 0.017396911 6.4102231e-05 -3558.4398 0 1456800 -3558.4398 -3558.4398 -2.1281597e-05 9.1350806e-06 -7.908678e-07 -7.2189003e-05 -3558.4398 0 1456900 -3558.4398 -3558.4398 3.3499671e-06 4.4582046e-06 1.568504e-06 4.0231927e-06 -3558.4398 0 1456976 -3558.4398 -3558.4398 1.2237684e-07 -3.1021258e-08 2.961513e-07 1.0200048e-07 -3558.4398 0 Loop time of 2.10119 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.42637113 -3558.43980191 -3558.43980191 Force two-norm initial, final = 8.92751 3.93004e-10 Force max component initial, final = 8.42405 3.138e-10 Final line search alpha, max atom move = 1 3.138e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 76.00 Neigh | 0.21655 | 0.21655 | 0.21655 | 0.0 | 10.31 Comm | 0.080218 | 0.080218 | 0.080218 | 0.0 | 3.82 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.06 Other | | 0.2059 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1456976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456976 -3558.2111 -3558.2111 1259.2015 -392.59289 453.48966 3716.7078 -3558.2111 0 1457000 -3558.2134 -3558.2134 -56.461393 -20.212707 -60.348297 -88.823174 -3558.2134 0 1457100 -3558.2138 -3558.2138 -171.90118 -97.18019 -222.51852 -196.00482 -3558.2138 0 1457200 -3558.2138 -3558.2138 -4.7450949 -11.261974 -3.424114 0.45080327 -3558.2138 0 1457300 -3558.2138 -3558.2138 0.01950474 -0.99974705 1.3555007 -0.29723943 -3558.2138 0 1457400 -3558.2138 -3558.2138 0.41290162 0.33616461 0.2345625 0.66797774 -3558.2138 0 1457500 -3558.2138 -3558.2138 -0.076069888 0.17204665 0.087151583 -0.48740789 -3558.2138 0 1457569 -3558.2138 -3558.2138 -0.010837544 0.026726491 0.087683533 -0.14692266 -3558.2138 0 Loop time of 1.15936 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.21105825 -3558.21378493 -3558.21378493 Force two-norm initial, final = 4.12761 0.000226059 Force max component initial, final = 3.93825 0.00015568 Final line search alpha, max atom move = 1 0.00015568 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84125 | 0.84125 | 0.84125 | 0.0 | 72.56 Neigh | 0.16075 | 0.16075 | 0.16075 | 0.0 | 13.87 Comm | 0.045001 | 0.045001 | 0.045001 | 0.0 | 3.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.1115 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 132 Dangerous builds = 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 : 1457569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457569 -3558.277 -3558.277 -414.30217 93.503716 -160.89132 -1175.5189 -3558.277 0 1457600 -3558.2772 -3558.2772 -75.847461 46.803591 -174.11874 -100.22723 -3558.2772 0 1457700 -3558.2772 -3558.2772 -3.663617 -0.77502391 -1.3457885 -8.8700385 -3558.2772 0 1457800 -3558.2772 -3558.2772 0.76352945 0.95764545 1.7582969 -0.42535398 -3558.2772 0 1457900 -3558.2772 -3558.2772 0.53637445 1.1272486 1.1723319 -0.69045723 -3558.2772 0 1458000 -3558.2772 -3558.2772 -0.0099572035 -0.011235314 0.058679002 -0.077315299 -3558.2772 0 1458100 -3558.2772 -3558.2772 0.015211456 0.011853378 0.015475707 0.018305282 -3558.2772 0 1458200 -3558.2772 -3558.2772 0.0060427514 0.010738245 0.0094320068 -0.0020419979 -3558.2772 0 1458300 -3558.2772 -3558.2772 -1.2979947e-06 -1.3206244e-05 -2.7799131e-05 3.7111391e-05 -3558.2772 0 1458400 -3558.2772 -3558.2772 2.4694823e-07 3.9595083e-07 2.4175099e-07 1.0314286e-07 -3558.2772 0 1458428 -3558.2772 -3558.2772 7.9218321e-08 -7.8383985e-07 3.8760544e-07 6.3388938e-07 -3558.2772 0 Loop time of 1.49811 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.27701002 -3558.27722679 -3558.27722679 Force two-norm initial, final = 1.29246 1.15227e-09 Force max component initial, final = 1.24566 8.30594e-10 Final line search alpha, max atom move = 1 8.30594e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 78.67 Neigh | 0.10827 | 0.10827 | 0.10827 | 0.0 | 7.23 Comm | 0.056706 | 0.056706 | 0.056706 | 0.0 | 3.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.06 Other | | 0.1534 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 94 Dangerous builds = 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 : 1458428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458428 -3558.6249 -3558.6249 -1723.0645 822.95415 -668.39046 -5323.7573 -3558.6249 0 1458500 -3558.6308 -3558.6308 -15.158586 -148.28148 24.838688 77.96704 -3558.6308 0 1458600 -3558.6309 -3558.6309 0.30673893 -0.67468468 -5.4010639 6.9959653 -3558.6309 0 1458700 -3558.6309 -3558.6309 -2.753049 -2.4571115 -2.7314509 -3.0705845 -3558.6309 0 1458800 -3558.6309 -3558.6309 -0.85502348 -0.78783458 -0.71397728 -1.0632586 -3558.6309 0 1458900 -3558.6309 -3558.6309 -0.12154236 -0.15721769 -0.11777435 -0.089635057 -3558.6309 0 1459000 -3558.6309 -3558.6309 0.0043933012 -0.0065862734 -0.020205336 0.039971512 -3558.6309 0 1459081 -3558.6309 -3558.6309 -0.00042225118 -0.0029719127 -0.0012592832 0.0029644424 -3558.6309 0 Loop time of 1.25502 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.62486469 -3558.63094139 -3558.63094139 Force two-norm initial, final = 5.9606 1.05975e-05 Force max component initial, final = 5.64132 3.14888e-06 Final line search alpha, max atom move = 1 3.14888e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91119 | 0.91119 | 0.91119 | 0.0 | 72.60 Neigh | 0.17456 | 0.17456 | 0.17456 | 0.0 | 13.91 Comm | 0.04933 | 0.04933 | 0.04933 | 0.0 | 3.93 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.1191 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 148 Dangerous builds = 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 : 1459081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459081 -3559.254 -3559.254 -3065.1046 1331.1949 -1175.9512 -9350.5574 -3559.254 0 1459100 -3559.271 -3559.271 -900.23604 -1518.9331 -2569.0986 1387.3237 -3559.271 0 1459200 -3559.2737 -3559.2737 23.00487 209.19695 -164.39537 24.213024 -3559.2737 0 1459300 -3559.2737 -3559.2737 -3.1462289 -7.8065508 -0.16087983 -1.4712559 -3559.2737 0 1459400 -3559.2738 -3559.2738 2.2954474 3.8390405 2.369936 0.67736566 -3559.2738 0 1459500 -3559.2738 -3559.2738 0.40616468 0.67485445 0.58533168 -0.041692077 -3559.2738 0 1459600 -3559.2738 -3559.2738 -0.059630291 -0.25282833 0.18908702 -0.11514956 -3559.2738 0 1459658 -3559.2738 -3559.2738 -0.024700982 -0.077558087 0.011921822 -0.00846668 -3559.2738 0 Loop time of 1.22491 on 1 procs for 577 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.25399475 -3559.27375203 -3559.27375203 Force two-norm initial, final = 10.4699 0.000121245 Force max component initial, final = 9.90748 8.21633e-05 Final line search alpha, max atom move = 1 8.21633e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81597 | 0.81597 | 0.81597 | 0.0 | 66.61 Neigh | 0.24939 | 0.24939 | 0.24939 | 0.0 | 20.36 Comm | 0.05038 | 0.05038 | 0.05038 | 0.0 | 4.11 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1083 | | | 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: 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 = 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 : 1459658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459658 -3560.1618 -3560.1618 -4451.6615 1682.0169 -1730.9873 -13306.014 -3560.1618 0 1459700 -3560.2007 -3560.2007 -261.82978 161.0556 -379.59883 -566.94612 -3560.2007 0 1459800 -3560.2022 -3560.2022 -151.46907 -476.74298 -188.6952 211.03097 -3560.2022 0 1459900 -3560.2025 -3560.2025 50.437108 149.20419 -96.133097 98.240233 -3560.2025 0 1460000 -3560.2025 -3560.2025 -5.4523053 0.30720062 -7.7307983 -8.9333183 -3560.2025 0 1460100 -3560.2025 -3560.2025 -8.8027966 -17.308625 -2.4725451 -6.6272195 -3560.2025 0 1460200 -3560.2025 -3560.2025 0.019679526 0.041702872 -0.015310801 0.032646508 -3560.2025 0 1460300 -3560.2025 -3560.2025 0.0037013349 -0.00022860458 0.0057125827 0.0056200266 -3560.2025 0 1460400 -3560.2025 -3560.2025 0.00013247048 0.00086036858 -0.00081527829 0.00035232115 -3560.2025 0 1460500 -3560.2025 -3560.2025 6.7568411e-08 3.2049856e-08 2.4946369e-07 -7.8808316e-08 -3560.2025 0 1460578 -3560.2025 -3560.2025 -1.5998314e-07 -3.3985367e-07 -1.1754204e-07 -2.2553718e-08 -3560.2025 0 Loop time of 1.82212 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.16177751 -3560.2025463 -3560.2025463 Force two-norm initial, final = 14.8783 4.14967e-10 Force max component initial, final = 14.0964 3.59951e-10 Final line search alpha, max atom move = 1 3.59951e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 69.39 Neigh | 0.31947 | 0.31947 | 0.31947 | 0.0 | 17.53 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 4.01 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.164 | | | 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: 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 = 277 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460578 -3561.3431 -3561.3431 -5556.4561 2214.2363 -2126.4634 -16757.141 -3561.3431 0 1460600 -3561.4022 -3561.4022 -333.2635 -534.79596 -384.51429 -80.480256 -3561.4022 0 1460700 -3561.4098 -3561.4098 -35.0864 -0.20779243 -48.109615 -56.941793 -3561.4098 0 1460800 -3561.4099 -3561.4099 34.273924 19.600955 -2.5487307 85.769549 -3561.4099 0 1460900 -3561.4099 -3561.4099 -6.2414762 32.706273 -61.064636 9.6339343 -3561.4099 0 1461000 -3561.4099 -3561.4099 -17.721316 -21.550125 -35.926098 4.3122742 -3561.4099 0 1461100 -3561.4099 -3561.4099 0.1486563 -0.25275208 0.083404108 0.61531688 -3561.4099 0 1461200 -3561.4099 -3561.4099 0.18374236 0.039113573 0.41522623 0.096887291 -3561.4099 0 1461300 -3561.4099 -3561.4099 0.036347644 -0.16993406 0.088319221 0.19065777 -3561.4099 0 1461400 -3561.4099 -3561.4099 -0.0003141382 0.0012101498 0.0020959702 -0.0042485347 -3561.4099 0 1461470 -3561.4099 -3561.4099 0.0011191893 0.00099087421 0.0013272854 0.0010394084 -3561.4099 0 Loop time of 1.83435 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.34309112 -3561.40992818 -3561.40992818 Force two-norm initial, final = 18.7583 2.08157e-06 Force max component initial, final = 17.7486 1.40548e-06 Final line search alpha, max atom move = 1 1.40548e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 68.13 Neigh | 0.34409 | 0.34409 | 0.34409 | 0.0 | 18.76 Comm | 0.07431 | 0.07431 | 0.07431 | 0.0 | 4.05 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.06 Other | | 0.1649 | | | 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: 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 = 282 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461470 -3562.7764 -3562.7764 -6584.4607 2750.5475 -2590.2294 -19913.7 -3562.7764 0 1461500 -3562.8634 -3562.8634 1537.4622 282.54712 447.95843 3881.8811 -3562.8634 0 1461600 -3562.872 -3562.872 -118.76809 -145.52141 -202.80518 -7.9776942 -3562.872 0 1461700 -3562.8723 -3562.8723 8.1048675 -12.740935 19.158978 17.89656 -3562.8723 0 1461800 -3562.8723 -3562.8723 1.07908 -3.2516773 -3.5714844 10.060402 -3562.8723 0 1461900 -3562.8723 -3562.8723 -1.0482893 -1.7805411 -0.88752967 -0.47679722 -3562.8723 0 1462000 -3562.8723 -3562.8723 0.30488677 -0.15971817 0.15371168 0.92066681 -3562.8723 0 1462100 -3562.8723 -3562.8723 0.25950088 0.21046435 0.32267642 0.24536187 -3562.8723 0 1462200 -3562.8723 -3562.8723 0.038372009 0.12242752 -0.060572421 0.05326093 -3562.8723 0 1462300 -3562.8723 -3562.8723 1.5165972e-05 0.00014384515 0.00032996175 -0.00042830898 -3562.8723 0 1462400 -3562.8723 -3562.8723 7.2835745e-06 9.6640936e-07 5.9773956e-05 -3.8889641e-05 -3562.8723 0 1462467 -3562.8723 -3562.8723 -2.0649744e-06 -2.3733932e-06 -1.3692465e-06 -2.4522835e-06 -3562.8723 0 Loop time of 1.88094 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 = -3562.77643415 -3562.87226521 -3562.87226521 Force two-norm initial, final = 22.3146 3.96062e-09 Force max component initial, final = 21.0862 2.59675e-09 Final line search alpha, max atom move = 1 2.59675e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 73.13 Neigh | 0.24996 | 0.24996 | 0.24996 | 0.0 | 13.29 Comm | 0.074172 | 0.074172 | 0.074172 | 0.0 | 3.94 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.06 Other | | 0.1799 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 220 Dangerous builds = 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 : 1462467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462467 -3564.4156 -3564.4156 -7427.2575 3071.8647 -3150.3117 -22203.325 -3564.4156 0 1462500 -3564.5271 -3564.5271 -145.19391 670.28365 -1403.3314 297.46603 -3564.5271 0 1462600 -3564.5375 -3564.5375 75.752867 28.817167 -25.804954 224.24639 -3564.5375 0 1462700 -3564.5377 -3564.5377 -11.311364 -9.0303827 -20.877646 -4.0260631 -3564.5377 0 1462800 -3564.5377 -3564.5377 -8.6078181 -2.2757229 -9.1487687 -14.398963 -3564.5377 0 1462900 -3564.5377 -3564.5377 0.42586811 1.5482177 -1.3414826 1.0708693 -3564.5377 0 1463000 -3564.5377 -3564.5377 -0.20486284 0.21122426 -0.045713942 -0.78009885 -3564.5377 0 1463100 -3564.5377 -3564.5377 -0.015325262 0.022721193 -0.053876082 -0.014820897 -3564.5377 0 1463200 -3564.5377 -3564.5377 0.08461306 0.082026205 0.079844261 0.091968716 -3564.5377 0 1463300 -3564.5377 -3564.5377 0.00017003768 -0.00027393491 -0.00043809123 0.0012221392 -3564.5377 0 1463400 -3564.5377 -3564.5377 4.3573105e-07 9.0659552e-07 2.1343098e-06 -1.7337122e-06 -3564.5377 0 1463417 -3564.5377 -3564.5377 -1.7772216e-07 3.8335691e-07 9.1122502e-08 -1.0076459e-06 -3564.5377 0 Loop time of 1.83005 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.4156408 -3564.53766662 -3564.53766662 Force two-norm initial, final = 24.9233 1.21921e-09 Force max component initial, final = 23.5031 1.06668e-09 Final line search alpha, max atom move = 1 1.06668e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2781 | 1.2781 | 1.2781 | 0.0 | 69.84 Neigh | 0.31103 | 0.31103 | 0.31103 | 0.0 | 17.00 Comm | 0.073752 | 0.073752 | 0.073752 | 0.0 | 4.03 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1658 | | | 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: 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 = 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 : 1463417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463417 -3566.172 -3566.172 -7882.2128 3215.614 -3613.1843 -23249.068 -3566.172 0 1463500 -3566.3054 -3566.3054 181.34575 -49.627667 336.25483 257.41009 -3566.3054 0 1463600 -3566.3068 -3566.3068 -69.463788 30.915686 -144.51655 -94.790497 -3566.3068 0 1463700 -3566.3068 -3566.3068 45.743593 35.154607 47.584441 54.491732 -3566.3068 0 1463800 -3566.3068 -3566.3068 -0.099157307 -0.44291806 -1.4246542 1.5701004 -3566.3068 0 1463900 -3566.3068 -3566.3068 -0.71220523 0.017998328 -0.09667845 -2.0579356 -3566.3068 0 1464000 -3566.3068 -3566.3068 -0.056898267 0.063312034 -0.18175606 -0.052250779 -3566.3068 0 1464100 -3566.3068 -3566.3068 -0.093910629 0.01570986 0.064070596 -0.36151234 -3566.3068 0 1464200 -3566.3068 -3566.3068 0.11850185 0.16295124 0.10260073 0.089953579 -3566.3068 0 1464300 -3566.3068 -3566.3068 -0.0014955989 -0.0041861163 -0.0027737692 0.0024730889 -3566.3068 0 1464400 -3566.3068 -3566.3068 2.2608211e-05 -5.3739665e-05 0.00015530587 -3.3741572e-05 -3566.3068 0 1464500 -3566.3068 -3566.3068 2.3990705e-07 5.3109926e-07 5.1231533e-07 -3.2369344e-07 -3566.3068 0 1464600 -3566.3068 -3566.3068 4.9994958e-08 7.1145227e-08 1.5963103e-07 -8.0791387e-08 -3566.3068 0 1464602 -3566.3068 -3566.3068 8.2335065e-08 -6.5043818e-08 1.1735636e-07 1.9469265e-07 -3566.3068 0 Loop time of 2.26307 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.17201222 -3566.30684051 -3566.30684051 Force two-norm initial, final = 26.1452 2.64662e-10 Force max component initial, final = 24.6011 2.06027e-10 Final line search alpha, max atom move = 1 2.06027e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6604 | 1.6604 | 1.6604 | 0.0 | 73.37 Neigh | 0.29152 | 0.29152 | 0.29152 | 0.0 | 12.88 Comm | 0.089058 | 0.089058 | 0.089058 | 0.0 | 3.94 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.06 Other | | 0.2204 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 235 Dangerous builds = 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 : 1464602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464602 -3567.8793 -3567.8793 -7415.7206 3448.627 -3774.3956 -21921.393 -3567.8793 0 1464700 -3567.9998 -3567.9998 -660.48493 -994.38546 -991.64797 4.5786555 -3567.9998 0 1464800 -3568.0016 -3568.0016 32.590078 20.667605 -38.743818 115.84645 -3568.0016 0 1464900 -3568.0016 -3568.0016 -12.341582 -23.470686 -0.83036388 -12.723698 -3568.0016 0 1465000 -3568.0016 -3568.0016 -4.9057032 -3.841996 -0.61236456 -10.262749 -3568.0016 0 1465100 -3568.0016 -3568.0016 -0.4116864 -0.47611911 -0.78201213 0.023072034 -3568.0016 0 1465200 -3568.0016 -3568.0016 1.2331259 1.1025084 2.286329 0.31054026 -3568.0016 0 1465300 -3568.0016 -3568.0016 0.029779007 0.10324093 0.021563199 -0.035467106 -3568.0016 0 1465400 -3568.0016 -3568.0016 0.010657687 -0.002069961 0.023804127 0.010238896 -3568.0016 0 1465500 -3568.0016 -3568.0016 0.0016715295 0.0044708666 -0.0053355985 0.0058793203 -3568.0016 0 1465600 -3568.0016 -3568.0016 -0.00011172402 -0.00045420409 0.00024068525 -0.00012165321 -3568.0016 0 1465700 -3568.0016 -3568.0016 -1.3951782e-05 0.00011097343 -0.00015988325 7.0544731e-06 -3568.0016 0 1465756 -3568.0016 -3568.0016 5.2469993e-07 3.9371379e-08 -1.4902902e-07 1.6837574e-06 -3568.0016 0 Loop time of 2.1723 on 1 procs for 1154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.87927055 -3568.00158558 -3568.00158558 Force two-norm initial, final = 24.7932 1.81269e-09 Force max component initial, final = 23.1877 1.78114e-09 Final line search alpha, max atom move = 1 1.78114e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 72.49 Neigh | 0.30027 | 0.30027 | 0.30027 | 0.0 | 13.82 Comm | 0.086288 | 0.086288 | 0.086288 | 0.0 | 3.97 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.06 Other | | 0.2095 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 260 Dangerous builds = 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 : 1465756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465756 -3569.2821 -3569.2821 -6098.0309 3340.9713 -3732.6083 -17902.456 -3569.2821 0 1465800 -3569.3582 -3569.3582 407.88952 305.04274 537.18378 381.44205 -3569.3582 0 1465900 -3569.3621 -3569.3621 -20.078954 -6.5095643 -14.351747 -39.37555 -3569.3621 0 1466000 -3569.3622 -3569.3622 -29.328941 -69.76358 -32.735621 14.512378 -3569.3622 0 1466100 -3569.3622 -3569.3622 2.4384584 15.488581 -2.4032709 -5.7699351 -3569.3622 0 1466200 -3569.3622 -3569.3622 -0.77159595 6.8489417 -11.687499 2.5237698 -3569.3622 0 1466300 -3569.3622 -3569.3622 0.00212303 0.016019258 0.02137089 -0.031021058 -3569.3622 0 1466400 -3569.3622 -3569.3622 -0.027809714 -0.050455142 0.00081587062 -0.033789871 -3569.3622 0 1466500 -3569.3622 -3569.3622 0.00060553059 -0.00010304829 0.0025178318 -0.00059819178 -3569.3622 0 1466534 -3569.3622 -3569.3622 0.00035631198 0.00061587327 -6.6080251e-06 0.0004596707 -3569.3622 0 Loop time of 1.60779 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.28213456 -3569.36220896 -3569.36220896 Force two-norm initial, final = 20.4457 8.81835e-07 Force max component initial, final = 18.9302 6.50948e-07 Final line search alpha, max atom move = 1 6.50948e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 66.14 Neigh | 0.33756 | 0.33756 | 0.33756 | 0.0 | 21.00 Comm | 0.066267 | 0.066267 | 0.066267 | 0.0 | 4.12 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1395 | | | 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: 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 = 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 : 1466534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466534 -3570.0547 -3570.0547 -3222.2298 3207.9755 -3324.5698 -9550.0952 -3570.0547 0 1466600 -3570.0772 -3570.0772 -342.51511 -1179.6586 -344.24962 496.36284 -3570.0772 0 1466700 -3570.0778 -3570.0778 -8.918171 33.09724 16.036796 -75.888549 -3570.0778 0 1466800 -3570.0778 -3570.0778 -31.085375 -49.831158 -7.7946269 -35.630341 -3570.0778 0 1466900 -3570.0778 -3570.0778 0.08038906 -0.96857663 0.59499659 0.61474722 -3570.0778 0 1467000 -3570.0778 -3570.0778 -0.60271797 -0.77834337 -0.71740209 -0.31240845 -3570.0778 0 1467100 -3570.0778 -3570.0778 -0.30691257 -0.5536779 -0.21976005 -0.14729977 -3570.0778 0 1467200 -3570.0778 -3570.0778 0.021328231 -0.15804284 -0.25255504 0.47458258 -3570.0778 0 1467300 -3570.0778 -3570.0778 0.0057529976 0.013438087 0.011711674 -0.007890768 -3570.0778 0 1467400 -3570.0778 -3570.0778 2.2888243e-05 -1.9377646e-05 0.00019655731 -0.00010851494 -3570.0778 0 1467500 -3570.0778 -3570.0778 3.0117537e-06 -3.0355944e-06 1.7479273e-05 -5.4084172e-06 -3570.0778 0 1467591 -3570.0778 -3570.0778 -1.7650089e-07 -1.1929693e-07 -2.518124e-07 -1.5839332e-07 -3570.0778 0 Loop time of 1.95578 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.05465845 -3570.07779007 -3570.07779007 Force two-norm initial, final = 11.6251 5.01557e-10 Force max component initial, final = 10.0957 2.66188e-10 Final line search alpha, max atom move = 1 2.66188e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 74.91 Neigh | 0.22089 | 0.22089 | 0.22089 | 0.0 | 11.29 Comm | 0.075703 | 0.075703 | 0.075703 | 0.0 | 3.87 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.06 Other | | 0.1926 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 188 Dangerous builds = 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 : 1467591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467591 -3569.9069 -3569.9069 794.86705 2813.8544 -2531.9249 2102.6717 -3569.9069 0 1467600 -3569.9079 -3569.9079 -594.75365 -551.51319 -931.05535 -301.69241 -3569.9079 0 1467700 -3569.9081 -3569.9081 -6.6538012 30.072567 -37.46936 -12.564611 -3569.9081 0 1467800 -3569.9081 -3569.9081 4.0813084 3.8878461 4.4600751 3.896004 -3569.9081 0 1467900 -3569.9081 -3569.9081 -0.38684055 -4.1802309 -0.41227587 3.4319851 -3569.9081 0 1468000 -3569.9081 -3569.9081 1.2184906 1.2662424 1.3482857 1.0409436 -3569.9081 0 1468100 -3569.9081 -3569.9081 -0.12191876 -0.16953239 -0.11117726 -0.085046622 -3569.9081 0 1468200 -3569.9081 -3569.9081 -0.059195948 -0.05802499 -0.080276699 -0.039286153 -3569.9081 0 1468300 -3569.9081 -3569.9081 0.1729619 0.30275557 0.056939915 0.15919023 -3569.9081 0 1468400 -3569.9081 -3569.9081 0.0010275668 0.0012659028 0.00089121855 0.00092557909 -3569.9081 0 1468500 -3569.9081 -3569.9081 -8.070472e-06 -2.0071451e-05 -2.5547889e-07 -3.8844856e-06 -3569.9081 0 1468600 -3569.9081 -3569.9081 2.5604499e-05 4.0474825e-05 1.0185395e-05 2.6153275e-05 -3569.9081 0 1468646 -3569.9081 -3569.9081 1.0604103e-07 8.8823874e-07 -1.6891688e-06 1.1190531e-06 -3569.9081 0 Loop time of 1.88847 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.90685275 -3569.90808383 -3569.90808383 Force two-norm initial, final = 4.62621 2.34806e-09 Force max component initial, final = 2.9742 1.78561e-09 Final line search alpha, max atom move = 1 1.78561e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 77.71 Neigh | 0.15369 | 0.15369 | 0.15369 | 0.0 | 8.14 Comm | 0.071706 | 0.071706 | 0.071706 | 0.0 | 3.80 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.07 Other | | 0.1941 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 128 Dangerous builds = 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 : 1468646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468646 -3568.7732 -3568.7732 5278.5014 1922.217 -1159.5986 15072.886 -3568.7732 0 1468700 -3568.8234 -3568.8234 406.07417 312.85881 1902.0123 -996.64863 -3568.8234 0 1468800 -3568.8249 -3568.8249 36.495513 128.77832 41.509057 -60.800838 -3568.8249 0 1468900 -3568.8249 -3568.8249 -2.6670211 -2.4488732 -4.8475419 -0.70464826 -3568.8249 0 1469000 -3568.8249 -3568.8249 -1.1461297 -1.7759601 -6.2559977 4.5935687 -3568.8249 0 1469091 -3568.8249 -3568.8249 0.17126732 0.44436083 1.4393008 -1.3698597 -3568.8249 0 Loop time of 0.986727 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.77324927 -3568.82491657 -3568.82491657 Force two-norm initial, final = 16.8262 0.00241774 Force max component initial, final = 15.9323 0.00152172 Final line search alpha, max atom move = 1 0.00152172 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58998 | 0.58998 | 0.58998 | 0.0 | 59.79 Neigh | 0.27595 | 0.27595 | 0.27595 | 0.0 | 27.97 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 4.36 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.05 Other | | 0.07723 | | | 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: 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 = 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 : 1469091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469091 -3566.8862 -3566.8862 9130.6975 998.42632 89.273828 26304.392 -3566.8862 0 1469100 -3567 -3567 -1197.8137 -8087.6653 -10572.461 15066.686 -3567 0 1469200 -3567.0329 -3567.0329 -275.69872 244.93926 -423.29742 -648.73801 -3567.0329 0 1469300 -3567.0343 -3567.0343 -108.44346 -214.79739 -4.6053148 -105.92768 -3567.0343 0 1469400 -3567.0343 -3567.0343 4.914463 43.691707 -24.524645 -4.4236724 -3567.0343 0 1469500 -3567.0343 -3567.0343 -3.5812513 -5.8253829 -4.2217213 -0.69664968 -3567.0343 0 1469600 -3567.0343 -3567.0343 -0.19210141 -0.55119029 0.20067901 -0.22579294 -3567.0343 0 1469700 -3567.0343 -3567.0343 0.017934086 0.043573975 0.050820487 -0.040592205 -3567.0343 0 1469800 -3567.0343 -3567.0343 0.00014634881 -0.0027153788 -0.0082506601 0.011405085 -3567.0343 0 1469900 -3567.0343 -3567.0343 -6.8253826e-07 -8.8363493e-06 6.9668431e-06 -1.7810859e-07 -3567.0343 0 1470000 -3567.0343 -3567.0343 2.4581594e-07 2.0734363e-07 1.1659633e-07 4.1350787e-07 -3567.0343 0 1470063 -3567.0343 -3567.0343 -4.9563075e-08 -6.2104741e-08 -2.5756178e-08 -6.0828307e-08 -3567.0343 0 Loop time of 1.94413 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 = -3566.88617413 -3567.03433734 -3567.03433734 Force two-norm initial, final = 29.0721 1.70628e-10 Force max component initial, final = 27.81 6.56893e-11 Final line search alpha, max atom move = 1 6.56893e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 68.68 Neigh | 0.35209 | 0.35209 | 0.35209 | 0.0 | 18.11 Comm | 0.079105 | 0.079105 | 0.079105 | 0.0 | 4.07 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.06 Other | | 0.1763 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 300 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470063 -3564.6289 -3564.6289 11163.741 -536.37643 864.86609 33162.734 -3564.6289 0 1470100 -3564.844 -3564.844 -2083.5953 -3051.8079 -504.22222 -2694.7558 -3564.844 0 1470200 -3564.855 -3564.855 -717.54963 -638.2153 -1395.5524 -118.88121 -3564.855 0 1470300 -3564.8556 -3564.8556 -8.9704398 -17.906355 -6.8546973 -2.150267 -3564.8556 0 1470400 -3564.8556 -3564.8556 2.7139061 27.84097 -25.3816 5.6823489 -3564.8556 0 1470500 -3564.8556 -3564.8556 -0.18764284 -2.2955976 3.5269218 -1.7942528 -3564.8556 0 1470559 -3564.8556 -3564.8556 -1.0380501 -0.56829169 1.1132279 -3.6590866 -3564.8556 0 Loop time of 1.16416 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.62894815 -3564.85559075 -3564.85559075 Force two-norm initial, final = 36.6392 0.00412747 Force max component initial, final = 35.0735 0.0038696 Final line search alpha, max atom move = 1 0.0038696 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6941 | 0.6941 | 0.6941 | 0.0 | 59.62 Neigh | 0.32368 | 0.32368 | 0.32368 | 0.0 | 27.80 Comm | 0.050631 | 0.050631 | 0.050631 | 0.0 | 4.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.09498 | | | 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: 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 = 267 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 : 1470559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470559 -3562.3144 -3562.3144 12134.888 -1092.7663 1339.7223 36157.707 -3562.3144 0 1470600 -3562.5616 -3562.5616 -413.60662 -608.81135 -763.51963 131.51111 -3562.5616 0 1470700 -3562.5726 -3562.5726 -4.8712155 -583.76881 212.28335 356.87181 -3562.5726 0 1470800 -3562.5733 -3562.5733 8.8045796 11.316015 8.3105581 6.7871662 -3562.5733 0 1470900 -3562.5733 -3562.5733 -45.426525 -27.355414 -60.14392 -48.780241 -3562.5733 0 1471000 -3562.5733 -3562.5733 1.6397798 -13.433072 23.912806 -5.5603947 -3562.5733 0 1471100 -3562.5733 -3562.5733 0.43372003 -0.77702181 0.96075424 1.1174277 -3562.5733 0 1471200 -3562.5733 -3562.5733 0.036230144 -0.19597919 0.16721512 0.1374545 -3562.5733 0 1471300 -3562.5733 -3562.5733 0.35149756 0.42869673 0.3959046 0.22989134 -3562.5733 0 1471400 -3562.5733 -3562.5733 0.008888674 0.0037378088 0.0057890032 0.01713921 -3562.5733 0 1471500 -3562.5733 -3562.5733 3.6108616e-05 -4.2881876e-05 0.00026132106 -0.00011011334 -3562.5733 0 1471600 -3562.5733 -3562.5733 0.00011184567 -0.00035593095 0.00012992414 0.00056154383 -3562.5733 0 1471689 -3562.5733 -3562.5733 -1.2908802e-06 -1.7806142e-06 -7.1215267e-07 -1.3798739e-06 -3562.5733 0 Loop time of 2.18812 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.31444342 -3562.57330516 -3562.57330516 Force two-norm initial, final = 39.9267 2.51318e-09 Force max component initial, final = 38.2579 1.88519e-09 Final line search alpha, max atom move = 1 1.88519e-09 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 68.16 Neigh | 0.41014 | 0.41014 | 0.41014 | 0.0 | 18.74 Comm | 0.09011 | 0.09011 | 0.09011 | 0.0 | 4.12 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.06 Other | | 0.1948 | | | 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: 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 = 353 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471689 -3560.1364 -3560.1364 11688.229 -1838.3884 1486.2316 35416.844 -3560.1364 0 1471700 -3560.3351 -3560.3351 -1863.9762 -648.98427 -2333.9618 -2608.9824 -3560.3351 0 1471800 -3560.3813 -3560.3813 559.83362 713.73792 83.440817 882.32213 -3560.3813 0 1471900 -3560.3816 -3560.3816 11.933095 37.192268 -4.7826174 3.389634 -3560.3816 0 1472000 -3560.3816 -3560.3816 15.705388 19.39494 -17.008865 44.730089 -3560.3816 0 1472100 -3560.3816 -3560.3816 11.217152 6.887658 16.954988 9.8088085 -3560.3816 0 1472200 -3560.3816 -3560.3816 0.027214926 0.072642502 0.012758546 -0.0037562688 -3560.3816 0 1472300 -3560.3816 -3560.3816 0.0033008195 0.029564317 -0.015768624 -0.0038932338 -3560.3816 0 1472400 -3560.3816 -3560.3816 -0.027115119 -0.027769824 -0.027502111 -0.026073424 -3560.3816 0 1472500 -3560.3816 -3560.3816 3.0538285e-07 -1.9429884e-06 3.0124349e-06 -1.5329798e-07 -3560.3816 0 1472519 -3560.3816 -3560.3816 -3.0198443e-07 -6.1445442e-07 -5.2828377e-07 2.3678489e-07 -3560.3816 0 Loop time of 1.65856 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.13641288 -3560.38162484 -3560.38162484 Force two-norm initial, final = 39.1319 1.6513e-09 Force max component initial, final = 37.4924 6.50852e-10 Final line search alpha, max atom move = 1 6.50852e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 67.47 Neigh | 0.32509 | 0.32509 | 0.32509 | 0.0 | 19.60 Comm | 0.068103 | 0.068103 | 0.068103 | 0.0 | 4.11 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1452 | | | 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: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 280 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 : 1472519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472519 -3561.2563 -3561.2563 -4293.1887 -935.14134 1028.9575 -12973.382 -3561.2563 0 1472600 -3561.295 -3561.295 323.76539 232.36884 -288.19157 1027.1189 -3561.295 0 1472700 -3561.2955 -3561.2955 -50.473538 -46.763187 -13.929402 -90.728025 -3561.2955 0 1472800 -3561.2955 -3561.2955 2.1797021 106.12918 18.275322 -117.8654 -3561.2955 0 1472900 -3561.2955 -3561.2955 7.3112949 -1.5887602 11.168184 12.354461 -3561.2955 0 1473000 -3561.2955 -3561.2955 -0.04847757 0.083275792 0.16342369 -0.39213219 -3561.2955 0 1473084 -3561.2955 -3561.2955 -0.36272966 -0.072046253 -0.3242084 -0.69193433 -3561.2955 0 Loop time of 1.19666 on 1 procs for 565 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.25626168 -3561.29554116 -3561.29554116 Force two-norm initial, final = 14.3737 0.00084554 Force max component initial, final = 13.7404 0.000732854 Final line search alpha, max atom move = 1 0.000732854 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76518 | 0.76518 | 0.76518 | 0.0 | 63.94 Neigh | 0.28015 | 0.28015 | 0.28015 | 0.0 | 23.41 Comm | 0.049843 | 0.049843 | 0.049843 | 0.0 | 4.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.06 Other | | 0.1006 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 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 : 1473084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473084 -3559.1244 -3559.1244 10624.365 -2306.8152 1819.9142 32359.996 -3559.1244 0 1473100 -3559.2984 -3559.2984 860.15902 9060.7577 -2670.2892 -3809.9914 -3559.2984 0 1473200 -3559.3252 -3559.3252 -515.95836 412.65118 -780.18462 -1180.3417 -3559.3252 0 1473300 -3559.3263 -3559.3263 -3.4074884 38.375214 -87.782935 39.185256 -3559.3263 0 1473400 -3559.3263 -3559.3263 35.129426 22.124813 11.711293 71.552173 -3559.3263 0 1473500 -3559.3263 -3559.3263 0.71044609 1.4578945 0.19870033 0.47474338 -3559.3263 0 1473600 -3559.3263 -3559.3263 -0.079991974 -0.72886057 0.27262628 0.21625838 -3559.3263 0 1473700 -3559.3263 -3559.3263 0.0005285236 -0.00050045752 -0.001816732 0.0039027603 -3559.3263 0 1473800 -3559.3263 -3559.3263 -8.253385e-05 -0.00021373139 -0.00018111258 0.00014724241 -3559.3263 0 1473900 -3559.3263 -3559.3263 4.9656934e-08 3.3407144e-09 5.363418e-08 9.1995909e-08 -3559.3263 0 1473981 -3559.3263 -3559.3263 8.1183292e-08 3.5269033e-08 3.045548e-08 1.7782536e-07 -3559.3263 0 Loop time of 1.78458 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.12442992 -3559.32634119 -3559.32634119 Force two-norm initial, final = 35.7772 1.97734e-10 Force max component initial, final = 34.266 1.88293e-10 Final line search alpha, max atom move = 1 1.88293e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 69.90 Neigh | 0.2985 | 0.2985 | 0.2985 | 0.0 | 16.73 Comm | 0.072394 | 0.072394 | 0.072394 | 0.0 | 4.06 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.06 Other | | 0.1651 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 253 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 : 1473981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473981 -3557.4437 -3557.4437 9212.7225 -2380.2829 1701.255 28317.195 -3557.4437 0 1474000 -3557.5814 -3557.5814 -2187.6479 -1582.6996 398.59857 -5378.8427 -3557.5814 0 1474100 -3557.6012 -3557.6012 195.73215 552.75325 316.28534 -281.84214 -3557.6012 0 1474200 -3557.6016 -3557.6016 21.511194 25.150981 27.150252 12.232351 -3557.6016 0 1474300 -3557.6017 -3557.6017 -3.392248 4.7940388 30.646494 -45.617277 -3557.6017 0 1474400 -3557.6017 -3557.6017 -1.3920159 0.28816421 -1.5499034 -2.9143085 -3557.6017 0 1474500 -3557.6017 -3557.6017 0.27142532 -0.20558763 0.85933762 0.16052597 -3557.6017 0 1474600 -3557.6017 -3557.6017 0.056210185 0.2322745 0.0059842989 -0.069628242 -3557.6017 0 1474700 -3557.6017 -3557.6017 0.096996365 0.2181479 0.010629539 0.062211659 -3557.6017 0 1474800 -3557.6017 -3557.6017 0.020979862 0.091115469 -0.023766894 -0.0044089896 -3557.6017 0 1474805 -3557.6017 -3557.6017 -0.0029396053 -0.025606809 0.013003185 0.0037848083 -3557.6017 0 Loop time of 1.62413 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.44367865 -3557.60166789 -3557.60166789 Force two-norm initial, final = 31.3595 3.80864e-05 Force max component initial, final = 29.9988 2.71405e-05 Final line search alpha, max atom move = 1 2.71405e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 70.05 Neigh | 0.27203 | 0.27203 | 0.27203 | 0.0 | 16.75 Comm | 0.064494 | 0.064494 | 0.064494 | 0.0 | 3.97 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.06 Other | | 0.1487 | | | 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: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474805 -3556.038 -3556.038 7827.9182 -2241.1173 1411.7926 24313.079 -3556.038 0 1474900 -3556.1522 -3556.1522 -311.68864 -388.72082 -11.263986 -535.08112 -3556.1522 0 1475000 -3556.1528 -3556.1528 4.8355221 -18.982544 3.8948724 29.594237 -3556.1528 0 1475100 -3556.1529 -3556.1529 3.9102983 5.4463636 1.7551585 4.5293729 -3556.1529 0 1475200 -3556.1529 -3556.1529 0.85737761 -2.897831 7.4378726 -1.9679088 -3556.1529 0 1475300 -3556.1529 -3556.1529 1.6964934 1.0257837 2.233453 1.8302435 -3556.1529 0 1475400 -3556.1529 -3556.1529 -0.081703931 -0.22939458 -0.15632282 0.14060561 -3556.1529 0 1475439 -3556.1529 -3556.1529 -0.30620164 -0.71854804 -0.39533534 0.19527844 -3556.1529 0 Loop time of 1.30502 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.03803746 -3556.15286841 -3556.15286841 Force two-norm initial, final = 26.907 0.00110529 Force max component initial, final = 25.7676 0.000761847 Final line search alpha, max atom move = 1 0.000761847 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86825 | 0.86825 | 0.86825 | 0.0 | 66.53 Neigh | 0.26855 | 0.26855 | 0.26855 | 0.0 | 20.58 Comm | 0.053231 | 0.053231 | 0.053231 | 0.0 | 4.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1141 | | | 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: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 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 : 1475439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475439 -3554.9097 -3554.9097 6220.6494 -1904.2802 1104.9782 19461.25 -3554.9097 0 1475500 -3554.9826 -3554.9826 -838.78461 -1516.5406 -73.933392 -925.87986 -3554.9826 0 1475600 -3554.985 -3554.985 -12.555857 -21.668166 -10.081062 -5.9183416 -3554.985 0 1475700 -3554.985 -3554.985 0.12247583 6.750525 1.7835718 -8.1666693 -3554.985 0 1475800 -3554.985 -3554.985 0.88269841 0.77356413 1.100118 0.77441307 -3554.985 0 1475900 -3554.985 -3554.985 1.6898908 3.5830477 -0.71616913 2.2027937 -3554.985 0 1476000 -3554.985 -3554.985 -0.13959639 0.43021562 -0.15954267 -0.68946211 -3554.985 0 1476100 -3554.985 -3554.985 0.11690598 0.085712471 0.14927108 0.11573437 -3554.985 0 1476200 -3554.985 -3554.985 0.02591876 0.032737495 0.020060782 0.024958002 -3554.985 0 1476300 -3554.985 -3554.985 0.00013275318 0.00030619907 -0.00020990916 0.00030196964 -3554.985 0 1476400 -3554.985 -3554.985 8.2610329e-06 1.5806993e-05 3.4219928e-07 8.6339065e-06 -3554.985 0 1476476 -3554.985 -3554.985 -1.2629058e-07 2.994163e-08 -3.1123608e-07 -9.7577307e-08 -3554.985 0 Loop time of 2.02001 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.90967741 -3554.98502611 -3554.98502611 Force two-norm initial, final = 21.5542 5.31806e-10 Force max component initial, final = 20.6329 3.30062e-10 Final line search alpha, max atom move = 1 3.30062e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4669 | 1.4669 | 1.4669 | 0.0 | 72.62 Neigh | 0.27749 | 0.27749 | 0.27749 | 0.0 | 13.74 Comm | 0.07904 | 0.07904 | 0.07904 | 0.0 | 3.91 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.06 Other | | 0.1952 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 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 : 1476476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476476 -3554.0533 -3554.0533 4703.3467 -1489.0172 811.2258 14787.831 -3554.0533 0 1476500 -3554.0931 -3554.0931 -214.89144 -735.34833 869.5478 -778.87379 -3554.0931 0 1476600 -3554.0973 -3554.0973 -15.366446 -17.089886 -26.217496 -2.7919572 -3554.0973 0 1476700 -3554.0974 -3554.0974 9.480345 30.235717 26.739667 -28.534349 -3554.0974 0 1476800 -3554.0974 -3554.0974 -0.8272919 -0.87075472 1.3247492 -2.9358702 -3554.0974 0 1476900 -3554.0974 -3554.0974 0.37495259 -0.53919565 0.32869747 1.335356 -3554.0974 0 1477000 -3554.0974 -3554.0974 0.010119003 -0.21630697 0.30009004 -0.053426066 -3554.0974 0 1477100 -3554.0974 -3554.0974 0.00011795328 8.7032163e-05 3.4115486e-05 0.00023271218 -3554.0974 0 1477200 -3554.0974 -3554.0974 -1.4545402e-07 1.1602775e-06 -1.3520175e-06 -2.4462205e-07 -3554.0974 0 1477300 -3554.0974 -3554.0974 -1.8175344e-08 -4.3793346e-07 7.9555456e-08 3.0385197e-07 -3554.0974 0 1477357 -3554.0974 -3554.0974 5.9784526e-07 6.9230839e-07 4.5697662e-07 6.4425078e-07 -3554.0974 0 Loop time of 1.67688 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.05332855 -3554.09736261 -3554.09736261 Force two-norm initial, final = 16.3769 1.12154e-09 Force max component initial, final = 15.6828 7.34391e-10 Final line search alpha, max atom move = 1 7.34391e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 73.99 Neigh | 0.2059 | 0.2059 | 0.2059 | 0.0 | 12.28 Comm | 0.065421 | 0.065421 | 0.065421 | 0.0 | 3.90 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.1636 | | | 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: 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 = 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 : 1477357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477357 -3553.4643 -3553.4643 3138.7495 -1255.4981 551.07354 10120.673 -3553.4643 0 1477400 -3553.4843 -3553.4843 561.41656 461.81105 871.56717 350.87147 -3553.4843 0 1477500 -3553.4852 -3553.4852 -84.784857 -226.9599 18.05534 -45.45001 -3553.4852 0 1477600 -3553.4853 -3553.4853 -10.237746 -6.9781032 -10.573886 -13.161248 -3553.4853 0 1477700 -3553.4853 -3553.4853 2.4041168 1.458188 0.88434789 4.8698146 -3553.4853 0 1477800 -3553.4853 -3553.4853 1.7432564 -2.9465688 3.6884712 4.4878668 -3553.4853 0 1477900 -3553.4853 -3553.4853 0.044006954 -0.078532986 -0.0055750486 0.2161289 -3553.4853 0 1478000 -3553.4853 -3553.4853 0.0014318373 0.0015713387 0.0015298993 0.0011942738 -3553.4853 0 1478100 -3553.4853 -3553.4853 -1.0456766e-07 7.2997523e-07 -7.4063769e-07 -3.0304052e-07 -3553.4853 0 1478200 -3553.4853 -3553.4853 -3.7221818e-08 -7.3545397e-08 1.6721885e-07 -2.053389e-07 -3553.4853 0 1478258 -3553.4853 -3553.4853 4.6457788e-08 1.1868966e-07 6.4442491e-08 -4.3758792e-08 -3553.4853 0 Loop time of 1.70524 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.46427659 -3553.48527094 -3553.48527094 Force two-norm initial, final = 11.2352 1.63294e-10 Force max component initial, final = 10.7356 1.25924e-10 Final line search alpha, max atom move = 1 1.25924e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 74.43 Neigh | 0.19895 | 0.19895 | 0.19895 | 0.0 | 11.67 Comm | 0.066476 | 0.066476 | 0.066476 | 0.0 | 3.90 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.07 Other | | 0.1692 | | | 9.92 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: 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 = 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 : 1478258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478258 -3553.137 -3553.137 1919.7107 -414.16567 374.68778 5798.6099 -3553.137 0 1478300 -3553.1434 -3553.1434 -489.03955 301.42382 -1390.381 -378.16146 -3553.1434 0 1478400 -3553.1437 -3553.1437 -1.2521525 5.4832206 11.059335 -20.299013 -3553.1437 0 1478500 -3553.1437 -3553.1437 -6.7375437 -14.277442 5.4340928 -11.369282 -3553.1437 0 1478600 -3553.1437 -3553.1437 0.8924358 0.61104688 1.3132342 0.75302634 -3553.1437 0 1478700 -3553.1437 -3553.1437 0.06342412 0.078281609 0.055471409 0.056519342 -3553.1437 0 1478800 -3553.1437 -3553.1437 0.0021281778 0.0031287395 -0.0019652934 0.0052210874 -3553.1437 0 1478900 -3553.1437 -3553.1437 2.1148324e-06 1.0922812e-05 -1.2624694e-05 8.0463782e-06 -3553.1437 0 1478926 -3553.1437 -3553.1437 1.9403449e-05 -2.4874157e-06 2.1813422e-06 5.8516421e-05 -3553.1437 0 Loop time of 1.25246 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.13696828 -3553.14372678 -3553.14372678 Force two-norm initial, final = 6.39846 6.22426e-08 Force max component initial, final = 6.15191 6.2082e-08 Final line search alpha, max atom move = 1 6.2082e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91671 | 0.91671 | 0.91671 | 0.0 | 73.19 Neigh | 0.16426 | 0.16426 | 0.16426 | 0.0 | 13.11 Comm | 0.050471 | 0.050471 | 0.050471 | 0.0 | 4.03 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.12 | | | 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: 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 = 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 : 1478926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478926 -3553.0684 -3553.0684 335.60961 -158.65193 47.085566 1118.3952 -3553.0684 0 1479000 -3553.0687 -3553.0687 5.5067831 12.263488 3.2756742 0.98118764 -3553.0687 0 1479100 -3553.0687 -3553.0687 -0.35917776 -0.79602988 0.18524601 -0.46674941 -3553.0687 0 1479200 -3553.0687 -3553.0687 -0.020664038 -0.28610049 -0.26065303 0.48476141 -3553.0687 0 1479300 -3553.0687 -3553.0687 -0.27047846 -0.3201963 -0.22729964 -0.26393945 -3553.0687 0 1479372 -3553.0687 -3553.0687 -0.11202077 -0.13922186 -0.085281986 -0.11155847 -3553.0687 0 Loop time of 0.813051 on 1 procs for 446 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.06840685 -3553.06871006 -3553.06871006 Force two-norm initial, final = 1.25204 0.000254825 Force max component initial, final = 1.18665 0.000147722 Final line search alpha, max atom move = 1 0.000147722 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62252 | 0.62252 | 0.62252 | 0.0 | 76.57 Neigh | 0.07936 | 0.07936 | 0.07936 | 0.0 | 9.76 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 3.81 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.07956 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1479372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479372 -3553.2591 -3553.2591 -886.32465 438.33888 -111.46919 -2985.8436 -3553.2591 0 1479400 -3553.2609 -3553.2609 -474.9873 -575.90984 -782.19135 -66.860728 -3553.2609 0 1479500 -3553.2611 -3553.2611 -9.9185461 -25.932679 -0.30417522 -3.5187843 -3553.2611 0 1479600 -3553.2611 -3553.2611 0.31376234 2.5223663 -0.3391266 -1.2419527 -3553.2611 0 1479700 -3553.2611 -3553.2611 0.66093386 0.38648511 -1.0748945 2.6712109 -3553.2611 0 1479800 -3553.2611 -3553.2611 -0.13689915 -0.68297942 0.056481326 0.21580064 -3553.2611 0 1479900 -3553.2611 -3553.2611 -0.061766524 -0.036328615 -0.051712956 -0.097258002 -3553.2611 0 1480000 -3553.2611 -3553.2611 -0.008386026 0.00047896806 -0.13044412 0.10480708 -3553.2611 0 1480100 -3553.2611 -3553.2611 -0.00059190057 -9.6768124e-05 -0.00030326832 -0.0013756653 -3553.2611 0 1480200 -3553.2611 -3553.2611 -0.00012270605 -8.0213163e-05 -0.00018146631 -0.00010643866 -3553.2611 0 1480300 -3553.2611 -3553.2611 1.2238868e-06 2.0891984e-06 1.6379184e-06 -5.5456241e-08 -3553.2611 0 1480308 -3553.2611 -3553.2611 1.1514419e-07 -5.8971842e-07 5.6813464e-07 3.6701634e-07 -3553.2611 0 Loop time of 1.71459 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.25911576 -3553.26106868 -3553.26106868 Force two-norm initial, final = 3.32389 1.11122e-09 Force max component initial, final = 3.16813 6.25687e-10 Final line search alpha, max atom move = 1 6.25687e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 76.90 Neigh | 0.1578 | 0.1578 | 0.1578 | 0.0 | 9.20 Comm | 0.065232 | 0.065232 | 0.065232 | 0.0 | 3.80 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.07 Other | | 0.1716 | | | 10.01 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: 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 = 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 : 1480308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480308 -3553.7092 -3553.7092 -2263.4035 829.45711 -398.77345 -7220.8942 -3553.7092 0 1480400 -3553.7205 -3553.7205 -9.6790293 -41.574862 26.406984 -13.86921 -3553.7205 0 1480500 -3553.7206 -3553.7206 51.473625 -11.600536 127.15521 38.866204 -3553.7206 0 1480600 -3553.7206 -3553.7206 -0.94133226 0.96131061 -1.3097944 -2.475513 -3553.7206 0 1480700 -3553.7206 -3553.7206 -5.1306726 -8.3072901 -2.4804474 -4.6042803 -3553.7206 0 1480800 -3553.7206 -3553.7206 -0.36197467 0.47606686 -1.6296044 0.067613497 -3553.7206 0 1480900 -3553.7206 -3553.7206 0.77243043 0.48120226 0.33450319 1.5015858 -3553.7206 0 1481000 -3553.7206 -3553.7206 -0.057423506 -0.47715928 0.051920039 0.25296872 -3553.7206 0 1481100 -3553.7206 -3553.7206 -0.00018474217 -0.0298474 0.044952974 -0.0156598 -3553.7206 0 1481200 -3553.7206 -3553.7206 0.0035944415 0.014148208 -0.0015304597 -0.0018344241 -3553.7206 0 1481300 -3553.7206 -3553.7206 0.00016318355 -0.00030590783 0.00033778779 0.00045767068 -3553.7206 0 1481400 -3553.7206 -3553.7206 -4.7720659e-06 2.3921405e-05 -3.5059687e-05 -3.1779152e-06 -3553.7206 0 1481500 -3553.7206 -3553.7206 -1.5961193e-07 1.5666314e-07 9.7963639e-07 -1.6151353e-06 -3553.7206 0 1481561 -3553.7206 -3553.7206 7.458897e-08 -5.8243637e-08 1.3839726e-07 1.4361328e-07 -3553.7206 0 Loop time of 2.27945 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.7091874 -3553.72059135 -3553.72059135 Force two-norm initial, final = 8.00493 2.31142e-10 Force max component initial, final = 7.66136 1.52374e-10 Final line search alpha, max atom move = 1 1.52374e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7398 | 1.7398 | 1.7398 | 0.0 | 76.33 Neigh | 0.23118 | 0.23118 | 0.23118 | 0.0 | 10.14 Comm | 0.085835 | 0.085835 | 0.085835 | 0.0 | 3.77 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.07 Other | | 0.2208 | | | 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: 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 = 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 : 1481561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481561 -3554.4227 -3554.4227 -3559.0297 1191.8111 -592.3351 -11276.565 -3554.4227 0 1481600 -3554.4489 -3554.4489 -162.62903 -101.87099 -192.09383 -193.92228 -3554.4489 0 1481700 -3554.451 -3554.451 19.682949 7.7245209 9.1061405 42.218186 -3554.451 0 1481800 -3554.4511 -3554.4511 -6.1204351 -6.6900073 -4.9985028 -6.6727953 -3554.4511 0 1481867 -3554.4511 -3554.4511 0.12529819 -0.11317223 0.74096239 -0.25189559 -3554.4511 0 Loop time of 0.676922 on 1 procs for 306 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 = -3554.42270831 -3554.45109928 -3554.45109928 Force two-norm initial, final = 12.4893 0.00184039 Force max component initial, final = 11.963 0.000785931 Final line search alpha, max atom move = 1 0.000785931 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41951 | 0.41951 | 0.41951 | 0.0 | 61.97 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 25.88 Comm | 0.028373 | 0.028373 | 0.028373 | 0.0 | 4.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.05 Other | | 0.05343 | | | 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: 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 = 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 : 1481867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481867 -3555.4058 -3555.4058 -4882.813 1418.2953 -854.44522 -15212.289 -3555.4058 0 1481900 -3555.4535 -3555.4535 177.69438 141.50851 72.067483 319.50716 -3555.4535 0 1482000 -3555.4584 -3555.4584 258.10052 392.52616 191.19082 190.58459 -3555.4584 0 1482100 -3555.4586 -3555.4586 -10.668479 -21.312658 -8.6149071 -2.0778724 -3555.4586 0 1482200 -3555.4586 -3555.4586 3.5099779 4.3102809 10.028815 -3.8091621 -3555.4586 0 1482300 -3555.4586 -3555.4586 -0.75902335 -0.0083874985 -0.46953669 -1.7991459 -3555.4586 0 1482400 -3555.4586 -3555.4586 0.12672636 0.28483303 0.33187967 -0.23653361 -3555.4586 0 1482467 -3555.4586 -3555.4586 0.34409021 0.12951996 1.0659773 -0.16322666 -3555.4586 0 Loop time of 1.30337 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 = -3555.40581997 -3555.45859429 -3555.45859429 Force two-norm initial, final = 16.835 0.00119041 Force max component initial, final = 16.1352 0.00113039 Final line search alpha, max atom move = 1 0.00113039 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83196 | 0.83196 | 0.83196 | 0.0 | 63.83 Neigh | 0.30937 | 0.30937 | 0.30937 | 0.0 | 23.74 Comm | 0.053382 | 0.053382 | 0.053382 | 0.0 | 4.10 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.1078 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1482467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482467 -3556.6638 -3556.6638 -6169.6861 1722.1743 -1155.0546 -19076.178 -3556.6638 0 1482500 -3556.7433 -3556.7433 1126.6947 1893.8931 1695.135 -208.94392 -3556.7433 0 1482600 -3556.7479 -3556.7479 -19.02492 -52.215783 -34.854025 29.995046 -3556.7479 0 1482700 -3556.7479 -3556.7479 -11.753655 -15.693804 1.7632327 -21.330394 -3556.7479 0 1482800 -3556.748 -3556.748 -7.0436863 -6.4086974 -8.9227323 -5.7996292 -3556.748 0 1482900 -3556.748 -3556.748 0.079316814 0.59772997 1.1776618 -1.5374413 -3556.748 0 1483000 -3556.748 -3556.748 0.12089617 1.2746356 0.042559364 -0.95450641 -3556.748 0 1483100 -3556.748 -3556.748 -0.7488659 -0.35410289 -0.61215337 -1.2803414 -3556.748 0 1483200 -3556.748 -3556.748 -0.0059697711 -0.0040058964 0.12689243 -0.14079584 -3556.748 0 1483300 -3556.748 -3556.748 -0.026945141 -0.0031156083 -0.083005236 0.0052854224 -3556.748 0 1483400 -3556.748 -3556.748 0.00042991461 0.00031553647 0.00068981196 0.00028439538 -3556.748 0 1483445 -3556.748 -3556.748 -0.00016384342 -5.9588459e-05 -0.00021787449 -0.00021406732 -3556.748 0 Loop time of 1.9373 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.66384176 -3556.7479542 -3556.7479542 Force two-norm initial, final = 21.1067 3.76884e-07 Force max component initial, final = 20.2283 2.30966e-07 Final line search alpha, max atom move = 1 2.30966e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3872 | 1.3872 | 1.3872 | 0.0 | 71.60 Neigh | 0.2944 | 0.2944 | 0.2944 | 0.0 | 15.20 Comm | 0.075464 | 0.075464 | 0.075464 | 0.0 | 3.90 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.06 Other | | 0.1788 | | | 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: 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 = 253 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 : 1483445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483445 -3558.1971 -3558.1971 -7365.1718 1828.8677 -1318.5463 -22605.837 -3558.1971 0 1483500 -3558.3125 -3558.3125 -545.72291 -706.46879 1770.412 -2701.1119 -3558.3125 0 1483600 -3558.3178 -3558.3178 184.13192 174.0201 237.92569 140.44997 -3558.3178 0 1483700 -3558.3179 -3558.3179 -9.1552662 -0.25308123 -11.58044 -15.632278 -3558.3179 0 1483800 -3558.3179 -3558.3179 -17.489718 -46.177419 -11.110377 4.8186434 -3558.3179 0 1483900 -3558.318 -3558.318 3.3518575 4.8213021 2.2219334 3.0123369 -3558.318 0 1484000 -3558.318 -3558.318 -1.567165 -2.5127443 -2.3526243 0.1638735 -3558.318 0 1484100 -3558.318 -3558.318 0.00015424359 0.00014499441 0.00023245067 8.528569e-05 -3558.318 0 1484200 -3558.318 -3558.318 1.5696484e-05 1.6189397e-05 1.5832434e-05 1.5067621e-05 -3558.318 0 1484300 -3558.318 -3558.318 -1.7105542e-07 -1.1545973e-07 -3.4672501e-07 -5.0981508e-08 -3558.318 0 1484308 -3558.318 -3558.318 -9.5263303e-08 -5.8398605e-08 -7.9920977e-08 -1.4747033e-07 -3558.318 0 Loop time of 1.76123 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.1971478 -3558.31795397 -3558.31795397 Force two-norm initial, final = 24.9955 2.01497e-10 Force max component initial, final = 23.9634 1.56328e-10 Final line search alpha, max atom move = 1 1.56328e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 68.55 Neigh | 0.32413 | 0.32413 | 0.32413 | 0.0 | 18.40 Comm | 0.070912 | 0.070912 | 0.070912 | 0.0 | 4.03 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.06 Other | | 0.1576 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 278 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484308 -3559.9936 -3559.9936 -8329.0374 1955.9055 -1490.2788 -25452.739 -3559.9936 0 1484400 -3560.1503 -3560.1503 52.213658 15.162521 23.153763 118.32469 -3560.1503 0 1484500 -3560.1513 -3560.1513 17.433745 16.858287 25.301469 10.141478 -3560.1513 0 1484600 -3560.1513 -3560.1513 -4.7950179 -8.373202 5.1140203 -11.125872 -3560.1513 0 1484700 -3560.1513 -3560.1513 2.420466 0.96525515 2.2170734 4.0790693 -3560.1513 0 1484800 -3560.1513 -3560.1513 -0.49380523 -0.21175268 -0.81493309 -0.45472992 -3560.1513 0 1484900 -3560.1513 -3560.1513 -0.046221514 -0.089753007 -0.067442931 0.018531397 -3560.1513 0 1484923 -3560.1513 -3560.1513 0.038839344 -0.046444084 -0.0024314141 0.16539353 -3560.1513 0 Loop time of 1.35916 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 = -3559.99359998 -3560.15134171 -3560.15134171 Force two-norm initial, final = 28.1582 0.00023038 Force max component initial, final = 26.9708 0.000175262 Final line search alpha, max atom move = 1 0.000175262 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85757 | 0.85757 | 0.85757 | 0.0 | 63.10 Neigh | 0.33148 | 0.33148 | 0.33148 | 0.0 | 24.39 Comm | 0.056995 | 0.056995 | 0.056995 | 0.0 | 4.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.1122 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 272 Dangerous builds = 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 : 1484923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484923 -3562.0122 -3562.0122 -9220.4001 1806.4561 -1532.3318 -27935.325 -3562.0122 0 1485000 -3562.2008 -3562.2008 -304.32387 -1213.6646 -82.908467 383.60142 -3562.2008 0 1485100 -3562.2034 -3562.2034 51.012452 122.89202 21.885386 8.2599502 -3562.2034 0 1485200 -3562.2035 -3562.2035 -1.8661558 -0.43354917 2.5731427 -7.7380609 -3562.2035 0 1485300 -3562.2035 -3562.2035 -0.38761054 -2.0997616 -0.39078618 1.3277162 -3562.2035 0 1485400 -3562.2035 -3562.2035 -8.1189596 -8.518348 -12.0013 -3.8372305 -3562.2035 0 1485500 -3562.2035 -3562.2035 0.23391909 0.40153752 -0.3131598 0.61337956 -3562.2035 0 1485600 -3562.2035 -3562.2035 0.016245022 0.012515874 0.089390926 -0.053171733 -3562.2035 0 1485700 -3562.2035 -3562.2035 1.3668378e-06 4.115776e-06 -3.1544364e-06 3.1391737e-06 -3562.2035 0 1485757 -3562.2035 -3562.2035 -1.143848e-07 -1.4750144e-07 -1.395258e-07 -5.6127168e-08 -3562.2035 0 Loop time of 1.72879 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.01215928 -3562.20350486 -3562.20350486 Force two-norm initial, final = 30.8658 2.6997e-10 Force max component initial, final = 29.5886 1.56143e-10 Final line search alpha, max atom move = 1 1.56143e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1448 | 1.1448 | 1.1448 | 0.0 | 66.22 Neigh | 0.36559 | 0.36559 | 0.36559 | 0.0 | 21.15 Comm | 0.070662 | 0.070662 | 0.070662 | 0.0 | 4.09 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.06 Other | | 0.1465 | | | 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: 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 = 312 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485757 -3564.1691 -3564.1691 -9370.9559 1660.6203 -1444.4958 -28328.992 -3564.1691 0 1485800 -3564.3616 -3564.3616 -1254.7796 -2281.0926 -2293.6804 810.43428 -3564.3616 0 1485900 -3564.375 -3564.375 -29.160712 -98.217639 -0.83539285 11.570895 -3564.375 0 1486000 -3564.3752 -3564.3752 -6.7828942 -7.6721402 -7.2192276 -5.4573147 -3564.3752 0 1486100 -3564.3752 -3564.3752 1.7682248 1.6723936 3.0087752 0.62350569 -3564.3752 0 1486200 -3564.3752 -3564.3752 -5.8625549 -5.7391132 3.080267 -14.928819 -3564.3752 0 1486300 -3564.3752 -3564.3752 -0.20854412 0.35522796 -3.2982878 2.3174275 -3564.3752 0 1486400 -3564.3752 -3564.3752 0.014014587 0.022779066 0.024865794 -0.0056010996 -3564.3752 0 1486500 -3564.3752 -3564.3752 -0.0076185676 -0.037761118 0.0099761022 0.0049293133 -3564.3752 0 1486600 -3564.3752 -3564.3752 -0.00010755715 -0.00044739411 -0.00038667207 0.00051139471 -3564.3752 0 1486700 -3564.3752 -3564.3752 -1.3050785e-06 -9.5456047e-07 -1.1723331e-06 -1.788342e-06 -3564.3752 0 1486771 -3564.3752 -3564.3752 8.7072187e-08 5.5441736e-08 1.3056079e-07 7.5214036e-08 -3564.3752 0 Loop time of 1.8996 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.16914216 -3564.37519104 -3564.37519104 Force two-norm initial, final = 31.3393 2.72415e-10 Force max component initial, final = 29.9916 1.38167e-10 Final line search alpha, max atom move = 1 1.38167e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3579 | 1.3579 | 1.3579 | 0.0 | 71.48 Neigh | 0.29416 | 0.29416 | 0.29416 | 0.0 | 15.49 Comm | 0.075182 | 0.075182 | 0.075182 | 0.0 | 3.96 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.06 Other | | 0.171 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 258 Dangerous builds = 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 : 1486771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486771 -3566.3026 -3566.3026 -9073.4339 1108.3425 -1136.5474 -27192.097 -3566.3026 0 1486800 -3566.4792 -3566.4792 -229.13434 -206.77764 -29.379674 -451.2457 -3566.4792 0 1486900 -3566.4936 -3566.4936 -672.73039 -797.01001 -1259.3161 38.134997 -3566.4936 0 1487000 -3566.4937 -3566.4937 -57.547599 -52.041236 -140.00415 19.402584 -3566.4937 0 1487100 -3566.4937 -3566.4937 -3.0635543 -1.3799522 -7.4527058 -0.35800497 -3566.4937 0 1487200 -3566.4937 -3566.4937 -2.3509858 0.13130684 -5.8431177 -1.3411465 -3566.4937 0 1487300 -3566.4937 -3566.4937 -0.36314955 -0.1900385 -0.97258598 0.073175829 -3566.4937 0 1487400 -3566.4937 -3566.4937 -0.023468403 -0.0063720038 -0.047601198 -0.016432008 -3566.4937 0 1487500 -3566.4937 -3566.4937 -0.015181506 0.19825196 -0.29370825 0.049911775 -3566.4937 0 1487600 -3566.4937 -3566.4937 0.025136152 0.0039271313 0.062386212 0.0090951135 -3566.4937 0 1487700 -3566.4937 -3566.4937 0.00027581293 -0.0010739818 -0.0017954558 0.0036968764 -3566.4937 0 1487800 -3566.4937 -3566.4937 0.00028020713 0.00029698017 0.00031620117 0.00022744006 -3566.4937 0 1487900 -3566.4937 -3566.4937 3.4024345e-08 1.1450741e-07 -3.1096983e-08 1.8662612e-08 -3566.4937 0 1487927 -3566.4937 -3566.4937 8.8753001e-08 8.2512433e-08 8.8440263e-08 9.5306305e-08 -3566.4937 0 Loop time of 2.05339 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3566.30257905 -3566.49374016 -3566.49374016 Force two-norm initial, final = 30.0568 2.45806e-10 Force max component initial, final = 28.7744 1.0086e-10 Final line search alpha, max atom move = 1 1.0086e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 73.26 Neigh | 0.28587 | 0.28587 | 0.28587 | 0.0 | 13.92 Comm | 0.07897 | 0.07897 | 0.07897 | 0.0 | 3.85 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.06 Other | | 0.1827 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 266 Dangerous builds = 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 : 1487927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487927 -3568.1565 -3568.1565 -8004.1581 185.46591 -853.18866 -23344.752 -3568.1565 0 1488000 -3568.292 -3568.292 -278.08093 -173.62448 -481.47885 -179.13946 -3568.292 0 1488100 -3568.2942 -3568.2942 -304.43532 -611.81301 -230.31461 -71.178352 -3568.2942 0 1488200 -3568.2943 -3568.2943 2.00945 -8.1436592 6.7516178 7.4203915 -3568.2943 0 1488300 -3568.2943 -3568.2943 -1.1687609 -2.1433001 1.1200161 -2.4829986 -3568.2943 0 1488400 -3568.2943 -3568.2943 0.48262415 0.46343092 0.40667904 0.57776249 -3568.2943 0 1488500 -3568.2943 -3568.2943 0.029256374 0.045532996 0.029538004 0.012698123 -3568.2943 0 1488577 -3568.2943 -3568.2943 -0.0030346399 -0.00039366965 0.0008454768 -0.0095557268 -3568.2943 0 Loop time of 1.24459 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.15650368 -3568.29431889 -3568.29431889 Force two-norm initial, final = 25.7641 1.21169e-05 Force max component initial, final = 24.6925 1.01082e-05 Final line search alpha, max atom move = 1 1.01082e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82096 | 0.82096 | 0.82096 | 0.0 | 65.96 Neigh | 0.27329 | 0.27329 | 0.27329 | 0.0 | 21.96 Comm | 0.050121 | 0.050121 | 0.050121 | 0.0 | 4.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.09937 | | | 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: 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 = 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 : 1488577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488577 -3569.403 -3569.403 -5163.3045 -519.442 77.683079 -15048.155 -3569.403 0 1488600 -3569.4533 -3569.4533 391.14982 1207.2773 108.1771 -142.00489 -3569.4533 0 1488700 -3569.46 -3569.46 -104.07403 0.45157365 -631.09038 318.41671 -3569.46 0 1488800 -3569.4603 -3569.4603 29.857762 -12.53374 68.581711 33.525315 -3569.4603 0 1488900 -3569.4603 -3569.4603 -22.926727 -47.940742 -18.77566 -2.0637801 -3569.4603 0 1489000 -3569.4603 -3569.4603 -7.5677901 -7.977361 -2.2467344 -12.479275 -3569.4603 0 1489075 -3569.4603 -3569.4603 0.2062253 1.2471055 -1.4578005 0.82937096 -3569.4603 0 Loop time of 1.04168 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.40296441 -3569.46034241 -3569.46034241 Force two-norm initial, final = 16.6327 0.00222457 Force max component initial, final = 15.9112 0.00154107 Final line search alpha, max atom move = 1 0.00154107 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63582 | 0.63582 | 0.63582 | 0.0 | 61.04 Neigh | 0.28334 | 0.28334 | 0.28334 | 0.0 | 27.20 Comm | 0.044231 | 0.044231 | 0.044231 | 0.0 | 4.25 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.05 Other | | 0.07765 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1489075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489075 -3569.7432 -3569.7432 -1366.1783 -1543.8402 1195.0081 -3749.7026 -3569.7432 0 1489100 -3569.7463 -3569.7463 -141.7094 -261.74169 -153.81174 -9.5747613 -3569.7463 0 1489200 -3569.7467 -3569.7467 73.175208 92.61874 95.301544 31.605341 -3569.7467 0 1489300 -3569.7467 -3569.7467 1.0357682 -6.3060055 7.538506 1.8748042 -3569.7467 0 1489400 -3569.7467 -3569.7467 -0.34699313 -1.9119222 1.5444526 -0.67350975 -3569.7467 0 1489403 -3569.7467 -3569.7467 0.40025288 0.81982258 0.49691578 -0.11597971 -3569.7467 0 Loop time of 0.649696 on 1 procs for 328 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 = -3569.74324275 -3569.74671261 -3569.74671261 Force two-norm initial, final = 4.62987 0.00127424 Force max component initial, final = 3.96386 0.000866618 Final line search alpha, max atom move = 1 0.000866618 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44509 | 0.44509 | 0.44509 | 0.0 | 68.51 Neigh | 0.12215 | 0.12215 | 0.12215 | 0.0 | 18.80 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 4.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Other | | 0.05578 | | | 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: 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 = 112 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 : 1489403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489403 -3569.1045 -3569.1045 2753.9349 -2676.2338 2382.3431 8555.6953 -3569.1045 0 1489500 -3569.1219 -3569.1219 -33.428877 -218.66203 59.869777 58.505618 -3569.1219 0 1489600 -3569.1221 -3569.1221 4.969311 9.685235 3.440447 1.7822511 -3569.1221 0 1489700 -3569.1221 -3569.1221 2.0393427 -3.909875 15.764593 -5.7366902 -3569.1221 0 1489800 -3569.1221 -3569.1221 0.63488907 0.28494849 3.0659827 -1.4462639 -3569.1221 0 1489900 -3569.1221 -3569.1221 0.1431966 0.41415494 -0.13881349 0.15424835 -3569.1221 0 1490000 -3569.1221 -3569.1221 0.01182681 -0.011802471 0.023227913 0.024054988 -3569.1221 0 1490100 -3569.1221 -3569.1221 0.00081131659 -0.00044922244 0.0030606345 -0.00017746225 -3569.1221 0 1490200 -3569.1221 -3569.1221 1.4589646e-06 1.1936025e-06 4.6769443e-06 -1.493653e-06 -3569.1221 0 1490292 -3569.1221 -3569.1221 9.1920934e-09 1.7792472e-08 1.493427e-08 -5.1504615e-09 -3569.1221 0 Loop time of 1.59922 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 = -3569.10448639 -3569.12213559 -3569.12213559 Force two-norm initial, final = 10.1959 8.18696e-11 Force max component initial, final = 9.04384 1.93788e-11 Final line search alpha, max atom move = 1 1.93788e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 73.55 Neigh | 0.21752 | 0.21752 | 0.21752 | 0.0 | 13.60 Comm | 0.061538 | 0.061538 | 0.061538 | 0.0 | 3.85 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1427 | | | 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: 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 = 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 : 1490292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490292 -3567.7083 -3567.7083 6523.7278 -3066.592 3383.4492 19254.326 -3567.7083 0 1490300 -3567.7641 -3567.7641 -3107.6323 -1121.2513 -5593.6525 -2607.9931 -3567.7641 0 1490400 -3567.7901 -3567.7901 -404.56805 -463.34883 -378.72468 -371.63065 -3567.7901 0 1490500 -3567.7905 -3567.7905 -11.680316 -33.831058 5.2921476 -6.5020373 -3567.7905 0 1490600 -3567.7905 -3567.7905 -16.974364 3.121296 -19.819116 -34.225273 -3567.7905 0 1490700 -3567.7905 -3567.7905 -8.2356425 -6.9833731 -9.8007225 -7.9228318 -3567.7905 0 1490800 -3567.7905 -3567.7905 -1.6971853 -0.42509621 -3.3422271 -1.3242326 -3567.7905 0 1490900 -3567.7905 -3567.7905 0.4296261 -0.045519616 0.57847528 0.75592263 -3567.7905 0 1491000 -3567.7905 -3567.7905 -0.28610255 -0.53126406 -0.16393062 -0.16311298 -3567.7905 0 1491100 -3567.7905 -3567.7905 -0.17546468 -0.38546595 -0.14389038 0.0029622759 -3567.7905 0 1491200 -3567.7905 -3567.7905 -0.13099643 -0.20069541 -0.0035528517 -0.18874103 -3567.7905 0 1491300 -3567.7905 -3567.7905 -0.0056421201 -0.00053041489 -0.015457117 -0.00093882877 -3567.7905 0 1491400 -3567.7905 -3567.7905 -0.00086122197 0.000645503 -0.00070056378 -0.0025286051 -3567.7905 0 1491500 -3567.7905 -3567.7905 0.00021448967 0.00036953729 0.00061212991 -0.00033819819 -3567.7905 0 1491579 -3567.7905 -3567.7905 -0.00017814208 -0.00020778072 -0.0002466614 -7.998412e-05 -3567.7905 0 Loop time of 2.14605 on 1 procs for 1287 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 = -3567.70829905 -3567.79050536 -3567.79050536 Force two-norm initial, final = 21.813 4.96636e-07 Force max component initial, final = 20.3552 2.60808e-07 Final line search alpha, max atom move = 1 2.60808e-07 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 74.74 Neigh | 0.26829 | 0.26829 | 0.26829 | 0.0 | 12.50 Comm | 0.082545 | 0.082545 | 0.082545 | 0.0 | 3.85 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.06 Other | | 0.1897 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1491579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491579 -3565.9153 -3565.9153 8819.304 -3350.0645 3735.5931 26072.383 -3565.9153 0 1491600 -3566.0413 -3566.0413 -7033.4629 -8134.9546 -11576.47 -1388.9643 -3566.0413 0 1491700 -3566.0569 -3566.0569 239.78679 518.2291 -37.00913 238.14041 -3566.0569 0 1491800 -3566.0579 -3566.0579 -40.64247 -8.8892023 -28.134412 -84.903795 -3566.0579 0 1491900 -3566.0579 -3566.0579 -11.185787 -22.243463 -6.080908 -5.2329895 -3566.0579 0 1492000 -3566.0579 -3566.0579 5.7753184 5.9062113 10.722737 0.69700711 -3566.0579 0 1492100 -3566.0579 -3566.0579 -1.3361854 -1.037988 -1.56232 -1.4082482 -3566.0579 0 1492200 -3566.0579 -3566.0579 -0.69796145 -0.88588949 -1.249481 0.041486128 -3566.0579 0 1492300 -3566.0579 -3566.0579 -0.0004063166 0.0097190125 0.0067160245 -0.017653987 -3566.0579 0 1492351 -3566.0579 -3566.0579 -0.002289099 -0.021906828 -0.0061752537 0.021214785 -3566.0579 0 Loop time of 1.32506 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.91526663 -3566.05791746 -3566.05791746 Force two-norm initial, final = 29.2579 5.09226e-05 Force max component initial, final = 27.5702 2.3177e-05 Final line search alpha, max atom move = 1 2.3177e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94188 | 0.94188 | 0.94188 | 0.0 | 71.08 Neigh | 0.21786 | 0.21786 | 0.21786 | 0.0 | 16.44 Comm | 0.053037 | 0.053037 | 0.053037 | 0.0 | 4.00 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1113 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 212 Dangerous builds = 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 : 1492351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492351 -3564.0381 -3564.0381 9381.148 -3729.8738 3695.4187 28177.899 -3564.0381 0 1492400 -3564.1981 -3564.1981 115.99387 1160.3734 -656.64203 -155.74977 -3564.1981 0 1492500 -3564.2029 -3564.2029 -118.50885 170.88089 -114.68059 -411.72685 -3564.2029 0 1492600 -3564.2031 -3564.2031 -32.631628 6.4760023 -115.57741 11.20652 -3564.2031 0 1492700 -3564.2031 -3564.2031 7.4213052 -5.9763324 30.824703 -2.5844546 -3564.2031 0 1492800 -3564.2031 -3564.2031 -2.6118515 2.7524029 -6.2455063 -4.3424509 -3564.2031 0 1492900 -3564.2031 -3564.2031 0.9564258 1.1344927 -0.32018162 2.0549664 -3564.2031 0 1493000 -3564.2031 -3564.2031 0.21550096 0.44370832 0.55307462 -0.35028006 -3564.2031 0 1493100 -3564.2031 -3564.2031 -0.43222403 -0.32043872 -0.51040746 -0.46582592 -3564.2031 0 1493200 -3564.2031 -3564.2031 -0.098123154 -0.18766628 -0.19511402 0.088410838 -3564.2031 0 1493300 -3564.2031 -3564.2031 -0.17946238 -0.36824103 -0.35642969 0.18628358 -3564.2031 0 1493386 -3564.2031 -3564.2031 -0.071288359 -0.0074808318 -0.084224705 -0.12215954 -3564.2031 0 Loop time of 1.77657 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.03812435 -3564.2030762 -3564.2030762 Force two-norm initial, final = 31.6031 0.000213253 Force max component initial, final = 29.8071 0.000129214 Final line search alpha, max atom move = 1 0.000129214 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 71.79 Neigh | 0.27608 | 0.27608 | 0.27608 | 0.0 | 15.54 Comm | 0.070312 | 0.070312 | 0.070312 | 0.0 | 3.96 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.1536 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 267 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 : 1493386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493386 -3562.2638 -3562.2638 9435.669 -3180.4309 3408.1384 28079.299 -3562.2638 0 1493400 -3562.391 -3562.391 -1354.9093 1142.7523 -2678.567 -2528.9132 -3562.391 0 1493500 -3562.4199 -3562.4199 52.834502 -35.055883 -12.181117 205.7405 -3562.4199 0 1493600 -3562.421 -3562.421 -161.1275 -190.7198 251.62781 -544.2905 -3562.421 0 1493700 -3562.4211 -3562.4211 13.783972 24.199724 9.9852562 7.1669348 -3562.4211 0 1493800 -3562.4211 -3562.4211 1.2462988 -4.4362933 2.8078634 5.3673264 -3562.4211 0 1493900 -3562.4211 -3562.4211 -0.67932083 -1.3709314 0.14183121 -0.80886227 -3562.4211 0 1494000 -3562.4211 -3562.4211 0.35694286 -0.014037202 0.20342789 0.8814379 -3562.4211 0 1494100 -3562.4211 -3562.4211 0.32911487 -0.24528347 0.23858389 0.9940442 -3562.4211 0 1494200 -3562.4211 -3562.4211 -0.0036422064 0.050271365 -0.041533296 -0.019664689 -3562.4211 0 1494300 -3562.4211 -3562.4211 0.0093791137 0.0325134 -0.022415322 0.018039263 -3562.4211 0 1494400 -3562.4211 -3562.4211 -0.0019429411 0.00071903784 -0.0040146199 -0.0025332414 -3562.4211 0 1494500 -3562.4211 -3562.4211 -3.6621181e-06 5.9020511e-05 -3.1913178e-05 -3.8093687e-05 -3562.4211 0 1494600 -3562.4211 -3562.4211 -9.1370453e-07 -1.1681106e-06 -7.917548e-07 -7.8124818e-07 -3562.4211 0 1494651 -3562.4211 -3562.4211 -1.0047435e-07 7.6341337e-08 -1.9338342e-07 -1.8438096e-07 -3562.4211 0 Loop time of 2.11147 on 1 procs for 1265 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 = -3562.2638195 -3562.42105792 -3562.42105792 Force two-norm initial, final = 31.3347 3.08905e-10 Force max component initial, final = 29.7141 2.04711e-10 Final line search alpha, max atom move = 1 2.04711e-10 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5792 | 1.5792 | 1.5792 | 0.0 | 74.79 Neigh | 0.26443 | 0.26443 | 0.26443 | 0.0 | 12.52 Comm | 0.081106 | 0.081106 | 0.081106 | 0.0 | 3.84 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.06 Other | | 0.1852 | | | 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 = 257 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 : 1494651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494651 -3560.6997 -3560.6997 8304.7328 -3061.974 2939.0584 25037.114 -3560.6997 0 1494700 -3560.8207 -3560.8207 -86.22111 202.57524 -372.55674 -88.681831 -3560.8207 0 1494800 -3560.8266 -3560.8266 -101.97249 -55.163706 -39.61459 -211.13917 -3560.8266 0 1494900 -3560.8267 -3560.8267 -40.086417 -38.534348 -21.480458 -60.244445 -3560.8267 0 1495000 -3560.8267 -3560.8267 2.7228613 -4.1531497 1.7182616 10.603472 -3560.8267 0 1495100 -3560.8267 -3560.8267 1.4383196 0.62948081 1.2260169 2.4594612 -3560.8267 0 1495200 -3560.8267 -3560.8267 -0.090289818 -0.31383997 0.90360832 -0.8606378 -3560.8267 0 1495300 -3560.8267 -3560.8267 -0.15866954 -0.13698053 -0.12900227 -0.21002582 -3560.8267 0 1495400 -3560.8267 -3560.8267 -0.0049546141 -0.0046329044 -0.005636215 -0.0045947228 -3560.8267 0 1495500 -3560.8267 -3560.8267 -3.4478918e-06 -2.0309622e-06 -5.1306269e-06 -3.1820864e-06 -3560.8267 0 1495591 -3560.8267 -3560.8267 -1.3069811e-07 9.9111714e-08 -4.971521e-08 -4.4149083e-07 -3560.8267 0 Loop time of 1.6742 on 1 procs for 940 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 = -3560.69970541 -3560.82669576 -3560.82669576 Force two-norm initial, final = 27.9701 5.33325e-10 Force max component initial, final = 26.5052 4.67364e-10 Final line search alpha, max atom move = 1 4.67364e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2232 | 1.2232 | 1.2232 | 0.0 | 73.06 Neigh | 0.23459 | 0.23459 | 0.23459 | 0.0 | 14.01 Comm | 0.064283 | 0.064283 | 0.064283 | 0.0 | 3.84 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1508 | | | 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: 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 = 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 : 1495591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495591 -3559.3868 -3559.3868 7050.6785 -2575.7184 2399.6415 21328.112 -3559.3868 0 1495600 -3559.4547 -3559.4547 -4517.1126 7659.0167 -15363.362 -5846.993 -3559.4547 0 1495700 -3559.4788 -3559.4788 187.00891 670.34078 42.386608 -151.70067 -3559.4788 0 1495800 -3559.479 -3559.479 25.398565 -8.5566836 68.609512 16.142866 -3559.479 0 1495900 -3559.479 -3559.479 -30.62169 -36.01064 -35.489788 -20.36464 -3559.479 0 1496000 -3559.479 -3559.479 -16.675224 -24.57058 -10.987592 -14.4675 -3559.479 0 1496100 -3559.479 -3559.479 -1.5688039 -2.0827375 -0.21014161 -2.4135326 -3559.479 0 1496153 -3559.479 -3559.479 0.20642792 0.50030138 0.44528419 -0.32630181 -3559.479 0 Loop time of 1.66218 on 1 procs for 562 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 = -3559.38678175 -3559.47900973 -3559.47900973 Force two-norm initial, final = 23.7993 0.00104716 Force max component initial, final = 22.5868 0.00053002 Final line search alpha, max atom move = 1 0.00053002 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 60.69 Neigh | 0.45882 | 0.45882 | 0.45882 | 0.0 | 27.60 Comm | 0.068124 | 0.068124 | 0.068124 | 0.0 | 4.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.04 Other | | 0.1256 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 261 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 : 1496153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496153 -3558.3459 -3558.3459 5608.9869 -2068.7143 1884.3575 17011.317 -3558.3459 0 1496200 -3558.4035 -3558.4035 -1771.5948 -1427.6215 -1673.5413 -2213.6217 -3558.4035 0 1496300 -3558.4051 -3558.4051 228.28704 780.56581 218.55043 -314.25513 -3558.4051 0 1496400 -3558.4051 -3558.4051 -0.63106788 -13.323109 13.479902 -2.0499972 -3558.4051 0 1496500 -3558.4052 -3558.4052 -3.9000048 1.9604052 -9.5879921 -4.0724276 -3558.4052 0 1496600 -3558.4052 -3558.4052 -0.87221158 -0.91978704 -1.3929852 -0.30386247 -3558.4052 0 1496700 -3558.4052 -3558.4052 -0.10260683 -0.20064901 -0.24964994 0.14247847 -3558.4052 0 1496800 -3558.4052 -3558.4052 -0.30892729 -0.70355128 -0.35591922 0.13268864 -3558.4052 0 1496900 -3558.4052 -3558.4052 -0.025830157 -0.041872736 0.0032997485 -0.038917482 -3558.4052 0 1497000 -3558.4052 -3558.4052 -6.6078616e-06 -0.00038754473 0.00020264746 0.00016507369 -3558.4052 0 1497100 -3558.4052 -3558.4052 3.526468e-06 3.3537831e-06 3.9829055e-06 3.2427153e-06 -3558.4052 0 1497126 -3558.4052 -3558.4052 -7.2884854e-07 -8.2041356e-07 -5.5002092e-07 -8.1611114e-07 -3558.4052 0 Loop time of 2.14325 on 1 procs for 973 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 = -3558.34594322 -3558.405155 -3558.405155 Force two-norm initial, final = 18.9768 1.8773e-09 Force max component initial, final = 18.0209 8.69355e-10 Final line search alpha, max atom move = 1 8.69355e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.567 | 1.567 | 1.567 | 0.0 | 73.11 Neigh | 0.29752 | 0.29752 | 0.29752 | 0.0 | 13.88 Comm | 0.090051 | 0.090051 | 0.090051 | 0.0 | 4.20 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.06 Other | | 0.1872 | | | 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: 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 = 239 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 : 1497126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497126 -3557.581 -3557.581 4089.4648 -1581.9484 1351.0378 12499.305 -3557.581 0 1497200 -3557.613 -3557.613 36.275996 33.489296 33.756066 41.582626 -3557.613 0 1497300 -3557.6134 -3557.6134 4.673301 8.4824348 10.421491 -4.8840228 -3557.6134 0 1497400 -3557.6134 -3557.6134 17.253667 8.9278711 7.8622566 34.970872 -3557.6134 0 1497500 -3557.6134 -3557.6134 0.22129137 0.20065402 0.54416407 -0.080943973 -3557.6134 0 1497562 -3557.6134 -3557.6134 0.27913671 0.37151341 0.88485494 -0.41895821 -3557.6134 0 Loop time of 1.04136 on 1 procs for 436 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 = -3557.58095499 -3557.61339357 -3557.61339357 Force two-norm initial, final = 13.9441 0.00141643 Force max component initial, final = 13.2445 0.000937772 Final line search alpha, max atom move = 1 0.000937772 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6999 | 0.6999 | 0.6999 | 0.0 | 67.21 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 21.01 Comm | 0.039984 | 0.039984 | 0.039984 | 0.0 | 3.84 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.05 Other | | 0.08207 | | | 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: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 182 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 : 1497562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497562 -3557.0959 -3557.0959 2618.0606 -1180.9253 861.84282 8173.2643 -3557.0959 0 1497600 -3557.1083 -3557.1083 646.59033 975.9113 999.0118 -35.152118 -3557.1083 0 1497700 -3557.1092 -3557.1092 9.1015918 -42.184223 48.528705 20.960293 -3557.1092 0 1497800 -3557.1093 -3557.1093 -3.1751998 7.577939 -3.3275919 -13.775947 -3557.1093 0 1497900 -3557.1093 -3557.1093 -0.72507244 -0.64928686 -0.86374156 -0.66218891 -3557.1093 0 1498000 -3557.1093 -3557.1093 0.69248378 -0.48044019 1.3289744 1.2289171 -3557.1093 0 1498100 -3557.1093 -3557.1093 0.14905921 0.49827355 -0.1048285 0.053732588 -3557.1093 0 1498200 -3557.1093 -3557.1093 0.23326253 0.064929815 0.52155448 0.1133033 -3557.1093 0 1498300 -3557.1093 -3557.1093 0.30295008 0.61794253 0.27246199 0.018445714 -3557.1093 0 1498400 -3557.1093 -3557.1093 -0.0021523807 -0.043994327 0.063528474 -0.025991288 -3557.1093 0 1498500 -3557.1093 -3557.1093 -5.1970307e-06 0.00020359773 0.00011184543 -0.00033103425 -3557.1093 0 1498600 -3557.1093 -3557.1093 1.0681133e-05 1.087116e-05 -7.8972888e-06 2.9069528e-05 -3557.1093 0 1498700 -3557.1093 -3557.1093 -1.7877113e-08 1.6297499e-07 -5.2635645e-08 -1.6397068e-07 -3557.1093 0 1498774 -3557.1093 -3557.1093 -1.7298313e-07 7.1516783e-08 -3.2976215e-07 -2.6070402e-07 -3557.1093 0 Loop time of 3.92157 on 1 procs for 1212 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 = -3557.09586599 -3557.10929055 -3557.10929055 Force two-norm initial, final = 9.11657 4.53419e-10 Force max component initial, final = 8.66221 3.49529e-10 Final line search alpha, max atom move = 1 3.49529e-10 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9166 | 2.9166 | 2.9166 | 0.0 | 74.37 Neigh | 0.37297 | 0.37297 | 0.37297 | 0.0 | 9.51 Comm | 0.15632 | 0.15632 | 0.15632 | 0.0 | 3.99 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.35 Other | | 0.4615 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 152 Dangerous builds = 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 : 1498774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498774 -3556.8874 -3556.8874 1147.7301 -333.32806 306.15754 3470.361 -3556.8874 0 1498800 -3556.8897 -3556.8897 67.880515 42.891559 47.398312 113.35167 -3556.8897 0 1498900 -3556.8899 -3556.8899 24.312003 51.765752 25.483342 -4.3130838 -3556.8899 0 1499000 -3556.8899 -3556.8899 -5.4263903 7.4429551 -15.983176 -7.7389501 -3556.8899 0 1499100 -3556.8899 -3556.8899 1.3907079 3.1149734 0.29907252 0.75807773 -3556.8899 0 1499112 -3556.8899 -3556.8899 0.77849569 1.1798037 0.87769338 0.27799002 -3556.8899 0 Loop time of 0.681095 on 1 procs for 338 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.88737273 -3556.88994428 -3556.88994428 Force two-norm initial, final = 3.85026 0.00266262 Force max component initial, final = 3.67843 0.00125062 Final line search alpha, max atom move = 1 0.00125062 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45657 | 0.45657 | 0.45657 | 0.0 | 67.03 Neigh | 0.13847 | 0.13847 | 0.13847 | 0.0 | 20.33 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 4.03 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.05 Other | | 0.05817 | | | 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: 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 = 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 : 1499112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499112 -3556.954 -3556.954 -476.88668 72.990499 -311.68353 -1191.967 -3556.954 0 1499200 -3556.9543 -3556.9543 23.26306 1.4104915 -74.734627 143.11332 -3556.9543 0 1499300 -3556.9543 -3556.9543 -2.0665316 -1.9163086 -3.4724248 -0.81086127 -3556.9543 0 1499400 -3556.9543 -3556.9543 -0.3357088 -0.25822198 -0.20558121 -0.5433232 -3556.9543 0 1499500 -3556.9543 -3556.9543 -0.4084956 -0.12364381 -0.2500183 -0.85182467 -3556.9543 0 1499600 -3556.9543 -3556.9543 0.013757571 0.0074387229 0.019420574 0.014413417 -3556.9543 0 1499700 -3556.9543 -3556.9543 0.00060931842 0.00076503055 0.00050802264 0.00055490207 -3556.9543 0 1499800 -3556.9543 -3556.9543 2.432927e-06 2.3788309e-06 2.5264412e-06 2.3935089e-06 -3556.9543 0 1499836 -3556.9543 -3556.9543 -7.9633112e-07 -8.1743581e-07 -2.6370996e-07 -1.3078476e-06 -3556.9543 0 Loop time of 1.61518 on 1 procs for 724 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 = -3556.95404579 -3556.95428336 -3556.95428336 Force two-norm initial, final = 1.34096 2.46029e-09 Force max component initial, final = 1.2635 1.38634e-09 Final line search alpha, max atom move = 1 1.38634e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 75.76 Neigh | 0.186 | 0.186 | 0.186 | 0.0 | 11.52 Comm | 0.059305 | 0.059305 | 0.059305 | 0.0 | 3.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.1452 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499836 -3557.2976 -3557.2976 -1686.1015 776.13093 -581.20266 -5253.2327 -3557.2976 0 1499900 -3557.3033 -3557.3033 45.038592 -8.5202878 59.535709 84.100354 -3557.3033 0 1500000 -3557.3036 -3557.3036 -3.6398202 12.625328 -15.49664 -8.0481491 -3557.3036 0 1500100 -3557.3036 -3557.3036 -5.6707169 -2.3053599 -9.4618254 -5.2449653 -3557.3036 0 1500200 -3557.3036 -3557.3036 -0.0020081745 0.015741582 0.0099050898 -0.031671195 -3557.3036 0 1500300 -3557.3036 -3557.3036 0.00037735476 0.0024611669 -0.0025328421 0.0012037394 -3557.3036 0 1500400 -3557.3036 -3557.3036 2.381063e-06 -6.810205e-05 5.5473115e-05 1.9772124e-05 -3557.3036 0 1500489 -3557.3036 -3557.3036 -4.1284604e-07 3.312413e-06 -3.5880493e-06 -9.6290185e-07 -3557.3036 0 Loop time of 1.26957 on 1 procs for 653 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 = -3557.29757072 -3557.30362346 -3557.30362346 Force two-norm initial, final = 5.87341 6.56237e-09 Force max component initial, final = 5.56839 3.80302e-09 Final line search alpha, max atom move = 1 3.80302e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90969 | 0.90969 | 0.90969 | 0.0 | 71.65 Neigh | 0.19304 | 0.19304 | 0.19304 | 0.0 | 15.21 Comm | 0.060799 | 0.060799 | 0.060799 | 0.0 | 4.79 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.1052 | | | 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: 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 = 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 : 1500489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500489 -3557.9179 -3557.9179 -3150.5745 1234.7547 -1027.784 -9658.6942 -3557.9179 0 1500500 -3557.9341 -3557.9341 -380.95461 -381.90344 -556.62096 -204.33942 -3557.9341 0 1500600 -3557.9379 -3557.9379 16.928158 -22.904842 -0.63254365 74.321859 -3557.9379 0 1500700 -3557.938 -3557.938 -13.188654 -10.939369 -15.516233 -13.110359 -3557.938 0 1500800 -3557.938 -3557.938 -1.720468 -0.83999315 -4.8954964 0.57408554 -3557.938 0 1500900 -3557.938 -3557.938 -1.7411207 -2.6488313 2.8477509 -5.4222818 -3557.938 0 1501000 -3557.938 -3557.938 0.17904793 0.25134053 0.24445944 0.041343825 -3557.938 0 1501100 -3557.938 -3557.938 0.02320475 0.10198867 -0.0090908797 -0.023283545 -3557.938 0 1501200 -3557.938 -3557.938 -0.00045845076 -0.0089756052 0.0096423188 -0.0020420659 -3557.938 0 1501300 -3557.938 -3557.938 6.7833289e-05 8.0216416e-05 8.0615761e-05 4.266769e-05 -3557.938 0 1501400 -3557.938 -3557.938 -5.7623857e-07 -1.4788631e-06 5.4996926e-07 -7.9982185e-07 -3557.938 0 1501401 -3557.938 -3557.938 3.7580682e-09 6.6208778e-08 -9.9580942e-08 4.4646369e-08 -3557.938 0 Loop time of 2.2266 on 1 procs for 912 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 = -3557.91785987 -3557.93795879 -3557.93795879 Force two-norm initial, final = 10.751 5.06024e-10 Force max component initial, final = 10.2373 1.05531e-10 Final line search alpha, max atom move = 1 1.05531e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 74.72 Neigh | 0.21841 | 0.21841 | 0.21841 | 0.0 | 9.81 Comm | 0.096042 | 0.096042 | 0.096042 | 0.0 | 4.31 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.05 Other | | 0.247 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 174 Dangerous builds = 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 : 1501401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501401 -3558.8156 -3558.8156 -4373.0516 1650.9912 -1428.6208 -13341.525 -3558.8156 0 1501500 -3558.8559 -3558.8559 -206.22377 -56.191103 -150.93052 -411.54969 -3558.8559 0 1501600 -3558.8564 -3558.8564 -83.437748 -52.239994 4.8589558 -202.9322 -3558.8564 0 1501700 -3558.8564 -3558.8564 -4.5356771 5.8800644 -9.2510408 -10.236055 -3558.8564 0 1501800 -3558.8564 -3558.8564 8.3140298 -20.273461 26.661217 18.554333 -3558.8564 0 1501900 -3558.8564 -3558.8564 -0.45111873 2.8015332 -1.7480052 -2.4068842 -3558.8564 0 1502000 -3558.8564 -3558.8564 -5.5312412 -5.3019095 -6.2055 -5.086314 -3558.8564 0 1502089 -3558.8564 -3558.8564 -0.063560373 -0.06685854 -0.1554291 0.031606517 -3558.8564 0 Loop time of 2.08695 on 1 procs for 688 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 = -3558.81563617 -3558.85644854 -3558.85644854 Force two-norm initial, final = 14.8749 0.000187832 Force max component initial, final = 14.1385 0.000164681 Final line search alpha, max atom move = 1 0.000164681 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 67.97 Neigh | 0.39551 | 0.39551 | 0.39551 | 0.0 | 18.95 Comm | 0.091529 | 0.091529 | 0.091529 | 0.0 | 4.39 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.04 Other | | 0.1804 | | | 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: 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 = 314 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502089 -3559.9874 -3559.9874 -5656.022 1926.9908 -1874.5459 -17020.511 -3559.9874 0 1502100 -3560.0427 -3560.0427 465.31362 -386.34433 602.53622 1179.749 -3560.0427 0 1502200 -3560.0549 -3560.0549 43.532001 36.158043 -23.802331 118.24029 -3560.0549 0 1502300 -3560.0554 -3560.0554 20.052308 7.394148 32.459595 20.303179 -3560.0554 0 1502400 -3560.0554 -3560.0554 -12.848323 -10.114139 -22.128786 -6.3020441 -3560.0554 0 1502500 -3560.0554 -3560.0554 1.7467999 1.535859 1.9799388 1.7246021 -3560.0554 0 1502600 -3560.0554 -3560.0554 -1.6304108 -3.3913331 -0.37812173 -1.1217777 -3560.0554 0 1502700 -3560.0554 -3560.0554 -0.080929105 -0.35610553 0.0032852943 0.11003292 -3560.0554 0 1502800 -3560.0554 -3560.0554 -0.0042143276 0.01947554 -0.012227405 -0.019891119 -3560.0554 0 1502900 -3560.0554 -3560.0554 0.00045976489 -0.00053043779 0.0044986879 -0.0025889554 -3560.0554 0 1503000 -3560.0554 -3560.0554 2.4059591e-05 1.6922689e-05 4.1856495e-05 1.3399588e-05 -3560.0554 0 1503057 -3560.0554 -3560.0554 -4.3941644e-06 -3.6245405e-06 -6.3815609e-06 -3.1763916e-06 -3560.0554 0 Loop time of 2.71399 on 1 procs for 968 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 = -3559.98736196 -3560.0554144 -3560.0554144 Force two-norm initial, final = 18.9663 9.19546e-09 Force max component initial, final = 18.0333 6.75957e-09 Final line search alpha, max atom move = 1 6.75957e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9731 | 1.9731 | 1.9731 | 0.0 | 72.70 Neigh | 0.38773 | 0.38773 | 0.38773 | 0.0 | 14.29 Comm | 0.096965 | 0.096965 | 0.096965 | 0.0 | 3.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.04 Other | | 0.2548 | | | 9.39 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: 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 = 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 : 1503057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503057 -3561.4211 -3561.4211 -6597.7805 2514.4787 -2156.4772 -20151.343 -3561.4211 0 1503100 -3561.5118 -3561.5118 234.8461 -686.4063 513.01349 877.93113 -3561.5118 0 1503200 -3561.518 -3561.518 156.60976 970.84956 79.413504 -580.43377 -3561.518 0 1503300 -3561.5191 -3561.5191 1.8696117 -1.5003495 11.158037 -4.0488521 -3561.5191 0 1503400 -3561.5191 -3561.5191 -1.8103327 -2.3647213 -1.6318558 -1.4344209 -3561.5191 0 1503500 -3561.5191 -3561.5191 0.78087769 -0.17683525 7.9430223 -5.4235539 -3561.5191 0 1503600 -3561.5191 -3561.5191 0.1489232 0.36554568 -0.29263733 0.37386126 -3561.5191 0 1503700 -3561.5191 -3561.5191 -0.082815341 -0.17225707 -0.34313844 0.26694948 -3561.5191 0 1503800 -3561.5191 -3561.5191 -0.12894033 0.37418504 -0.96397148 0.20296545 -3561.5191 0 1503900 -3561.5191 -3561.5191 -0.0075788884 0.016626455 -0.035277595 -0.0040855245 -3561.5191 0 1504000 -3561.5191 -3561.5191 -0.00095263567 -0.00056042647 -0.0019492571 -0.00034822345 -3561.5191 0 1504100 -3561.5191 -3561.5191 -7.6182155e-05 -4.0143058e-05 -0.00011052721 -7.7876198e-05 -3561.5191 0 1504200 -3561.5191 -3561.5191 8.012539e-08 1.0838466e-07 5.7276256e-09 1.2626389e-07 -3561.5191 0 1504220 -3561.5191 -3561.5191 5.782643e-08 1.3631906e-08 9.6942406e-08 6.2904979e-08 -3561.5191 0 Loop time of 3.3999 on 1 procs for 1163 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 = -3561.4211375 -3561.51913827 -3561.51913827 Force two-norm initial, final = 22.4897 2.30966e-10 Force max component initial, final = 21.3444 1.02652e-10 Final line search alpha, max atom move = 1 1.02652e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3552 | 2.3552 | 2.3552 | 0.0 | 69.27 Neigh | 0.59488 | 0.59488 | 0.59488 | 0.0 | 17.50 Comm | 0.11994 | 0.11994 | 0.11994 | 0.0 | 3.53 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.04 Other | | 0.3281 | | | 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: 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 = 294 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 : 1504220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504220 -3563.0805 -3563.0805 -7537.4002 2748.5438 -2576.176 -22784.568 -3563.0805 0 1504300 -3563.2054 -3563.2054 413.04506 362.74943 -74.704063 951.08981 -3563.2054 0 1504400 -3563.2078 -3563.2078 7.8494649 5.0920786 13.548522 4.907794 -3563.2078 0 1504500 -3563.2078 -3563.2078 14.567148 110.067 -14.137874 -52.227681 -3563.2078 0 1504600 -3563.2078 -3563.2078 -8.3567144 -5.8410311 -4.5483798 -14.680732 -3563.2078 0 1504700 -3563.2078 -3563.2078 0.19769945 0.83558229 -2.4916708 2.2491868 -3563.2078 0 1504800 -3563.2078 -3563.2078 -0.10074268 0.13149199 0.34072743 -0.77444746 -3563.2078 0 1504900 -3563.2078 -3563.2078 0.0080944079 0.60127736 -0.35148491 -0.22550923 -3563.2078 0 1505000 -3563.2078 -3563.2078 0.0019117217 9.0928532e-05 -0.014553247 0.020197484 -3563.2078 0 1505096 -3563.2078 -3563.2078 -0.0018238272 -0.0027986289 0.00047334841 -0.0031462011 -3563.2078 0 Loop time of 3.01805 on 1 procs for 876 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.08047291 -3563.2078414 -3563.2078414 Force two-norm initial, final = 25.4336 4.52052e-06 Force max component initial, final = 24.1256 3.3315e-06 Final line search alpha, max atom move = 1 3.3315e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.097 | 2.097 | 2.097 | 0.0 | 69.48 Neigh | 0.56076 | 0.56076 | 0.56076 | 0.0 | 18.58 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 3.37 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.03 Other | | 0.2573 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1505096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505096 -3564.8947 -3564.8947 -8245.5683 2790.757 -3043.1515 -24484.31 -3564.8947 0 1505100 -3564.9783 -3564.9783 1578.0481 5124.7642 17931.497 -18322.117 -3564.9783 0 1505200 -3565.0415 -3565.0415 220.852 263.83032 -111.44024 510.16591 -3565.0415 0 1505300 -3565.0423 -3565.0423 -131.81155 -81.708868 -151.5296 -162.19618 -3565.0423 0 1505400 -3565.0423 -3565.0423 -11.241858 -21.939529 -0.034279505 -11.751764 -3565.0423 0 1505500 -3565.0423 -3565.0423 -0.75414809 -0.43956864 -0.28181117 -1.5410645 -3565.0423 0 1505600 -3565.0423 -3565.0423 -1.1094612 0.34703425 -0.6555372 -3.0198807 -3565.0423 0 1505700 -3565.0423 -3565.0423 0.12997824 0.16099356 -0.0044247599 0.2333659 -3565.0423 0 1505800 -3565.0423 -3565.0423 0.038570306 -0.66786251 0.2858383 0.49773512 -3565.0423 0 1505900 -3565.0423 -3565.0423 0.043765999 0.044743979 0.076698797 0.0098552217 -3565.0423 0 1506000 -3565.0423 -3565.0423 0.006183916 0.022894018 0.0067557506 -0.01109802 -3565.0423 0 1506100 -3565.0423 -3565.0423 -0.0011945061 -0.00041364837 0.0065580053 -0.0097278751 -3565.0423 0 1506200 -3565.0423 -3565.0423 3.8327988e-05 5.5044595e-05 7.2643462e-05 -1.2704094e-05 -3565.0423 0 1506300 -3565.0423 -3565.0423 4.8519428e-06 6.6823428e-06 1.7772761e-06 6.0962096e-06 -3565.0423 0 1506400 -3565.0423 -3565.0423 6.2125012e-09 -1.4283884e-07 3.953025e-08 1.2194609e-07 -3565.0423 0 1506458 -3565.0423 -3565.0423 2.4209541e-09 -3.6488527e-08 -8.5451842e-10 4.4605907e-08 -3565.0423 0 Loop time of 4.19462 on 1 procs for 1362 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 = -3564.89473747 -3565.04234231 -3565.04234231 Force two-norm initial, final = 27.3329 1.32941e-10 Force max component initial, final = 25.9157 4.7216e-11 Final line search alpha, max atom move = 1 4.7216e-11 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9032 | 2.9032 | 2.9032 | 0.0 | 69.21 Neigh | 0.66486 | 0.66486 | 0.66486 | 0.0 | 15.85 Comm | 0.13749 | 0.13749 | 0.13749 | 0.0 | 3.28 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.01 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.04 Other | | 0.487 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 253 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 : 1506458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506458 -3566.7294 -3566.7294 -8012.5047 2943.2369 -3169.6681 -23811.083 -3566.7294 0 1506500 -3566.8645 -3566.8645 -220.54055 1850.6357 401.94485 -2914.2022 -3566.8645 0 1506600 -3566.8731 -3566.8731 -33.82368 -67.273336 -20.629098 -13.568605 -3566.8731 0 1506700 -3566.8731 -3566.8731 -56.071555 -76.246115 -19.257281 -72.711268 -3566.8731 0 1506800 -3566.8732 -3566.8732 -7.5121412 -5.5832989 -17.067673 0.11454784 -3566.8732 0 1506900 -3566.8732 -3566.8732 1.3717756 -3.1738162 3.7574336 3.5317094 -3566.8732 0 1507000 -3566.8732 -3566.8732 0.57824687 -0.90177617 1.3586874 1.2778294 -3566.8732 0 1507100 -3566.8732 -3566.8732 -0.22022772 0.35598344 0.18338025 -1.2000468 -3566.8732 0 1507200 -3566.8732 -3566.8732 -0.020157745 -0.01542111 -0.015181781 -0.029870345 -3566.8732 0 1507227 -3566.8732 -3566.8732 -0.00014037379 0.0057962449 -0.010865495 0.0046481285 -3566.8732 0 Loop time of 2.12471 on 1 procs for 769 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 = -3566.72936534 -3566.87316156 -3566.87316156 Force two-norm initial, final = 26.6683 1.66264e-05 Force max component initial, final = 25.1931 1.14928e-05 Final line search alpha, max atom move = 1 1.14928e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 68.81 Neigh | 0.3895 | 0.3895 | 0.3895 | 0.0 | 18.33 Comm | 0.099153 | 0.099153 | 0.099153 | 0.0 | 4.67 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.04 Other | | 0.173 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 289 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 : 1507227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507227 -3568.3571 -3568.3571 -7156.7006 2689.8168 -3232.4477 -20927.471 -3568.3571 0 1507300 -3568.4639 -3568.4639 -1151.1986 -1798.3331 -1512.9073 -142.35542 -3568.4639 0 1507400 -3568.4666 -3568.4666 123.64092 279.04569 -12.695876 104.57295 -3568.4666 0 1507500 -3568.4666 -3568.4666 -4.3064712 6.6895641 -30.409562 10.800584 -3568.4666 0 1507600 -3568.4666 -3568.4666 -10.311914 -10.543777 -32.883775 12.491809 -3568.4666 0 1507700 -3568.4666 -3568.4666 -0.73676542 -3.1795352 0.27442648 0.69481243 -3568.4666 0 1507800 -3568.4666 -3568.4666 -0.59796304 -0.2731305 -0.69997797 -0.82078066 -3568.4666 0 1507900 -3568.4666 -3568.4666 -0.016126306 -0.010694872 -0.0068291866 -0.03085486 -3568.4666 0 1508000 -3568.4666 -3568.4666 0.0011129612 0.0011687745 0.00053272253 0.0016373867 -3568.4666 0 1508100 -3568.4666 -3568.4666 6.7824374e-07 -2.6154171e-09 3.8796406e-07 1.6493826e-06 -3568.4666 0 1508197 -3568.4666 -3568.4666 -2.2492462e-07 -6.5505516e-07 -1.2539727e-07 1.0567857e-07 -3568.4666 0 Loop time of 3.22564 on 1 procs for 970 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 = -3568.3570558 -3568.46662056 -3568.46662056 Force two-norm initial, final = 23.5035 7.29096e-10 Force max component initial, final = 22.1339 6.92487e-10 Final line search alpha, max atom move = 1 6.92487e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4177 | 2.4177 | 2.4177 | 0.0 | 74.95 Neigh | 0.41435 | 0.41435 | 0.41435 | 0.0 | 12.85 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 4.22 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.04 Other | | 0.256 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 268 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508197 -3569.472 -3569.472 -4713.1605 2485.5552 -2805.0176 -13820.019 -3569.472 0 1508200 -3569.4787 -3569.4787 1705.5218 -10736.566 3785.7506 12067.381 -3569.4787 0 1508300 -3569.5201 -3569.5201 -184.33349 -158.39597 -203.68618 -190.9183 -3569.5201 0 1508400 -3569.5204 -3569.5204 -25.991983 -20.486127 -38.685801 -18.804021 -3569.5204 0 1508500 -3569.5204 -3569.5204 3.0871867 -16.413922 49.112177 -23.436695 -3569.5204 0 1508600 -3569.5204 -3569.5204 -2.0497066 3.2147956 -9.0023977 -0.36151768 -3569.5204 0 1508700 -3569.5204 -3569.5204 -0.0047449701 -0.3315438 0.41154082 -0.094231933 -3569.5204 0 1508800 -3569.5204 -3569.5204 -0.18804807 -0.57490855 0.1384197 -0.12765536 -3569.5204 0 1508900 -3569.5204 -3569.5204 -0.15006594 -0.18399703 -0.34725585 0.081055053 -3569.5204 0 1509000 -3569.5204 -3569.5204 0.0033214036 -0.017561533 0.0027869895 0.024738755 -3569.5204 0 1509100 -3569.5204 -3569.5204 -0.010458235 -0.0078522185 -0.013984489 -0.0095379977 -3569.5204 0 1509200 -3569.5204 -3569.5204 -2.4662458e-05 6.6256557e-05 -2.4117344e-05 -0.00011612659 -3569.5204 0 1509300 -3569.5204 -3569.5204 -2.0028691e-07 1.5471747e-06 2.0689491e-06 -4.2169845e-06 -3569.5204 0 1509400 -3569.5204 -3569.5204 6.6272181e-08 1.4762473e-07 4.1528171e-08 9.663643e-09 -3569.5204 0 1509423 -3569.5204 -3569.5204 -1.4959615e-07 1.8669871e-07 -2.7382691e-07 -3.6166025e-07 -3569.5204 0 Loop time of 3.71508 on 1 procs for 1226 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 = -3569.47203305 -3569.52043905 -3569.52043905 Force two-norm initial, final = 15.7708 6.00881e-10 Force max component initial, final = 14.612 3.82407e-10 Final line search alpha, max atom move = 1 3.82407e-10 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8141 | 2.8141 | 2.8141 | 0.0 | 75.75 Neigh | 0.38706 | 0.38706 | 0.38706 | 0.0 | 10.42 Comm | 0.098448 | 0.098448 | 0.098448 | 0.0 | 2.65 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.04 Other | | 0.4138 | | | 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: 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 = 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 : 1509423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509423 -3569.7509 -3569.7509 -948.9012 2100.8415 -1827.2861 -3120.259 -3569.7509 0 1509500 -3569.7535 -3569.7535 -55.498204 26.017365 -258.09836 65.586378 -3569.7535 0 1509600 -3569.7536 -3569.7536 9.2028897 -14.291955 22.408763 19.491861 -3569.7536 0 1509700 -3569.7536 -3569.7536 1.8153943 1.2183971 3.6743963 0.55338941 -3569.7536 0 1509800 -3569.7536 -3569.7536 0.49240019 -0.016775588 0.45027587 1.0437003 -3569.7536 0 1509848 -3569.7536 -3569.7536 0.41722027 -0.0018884734 0.8571816 0.39636767 -3569.7536 0 Loop time of 0.89805 on 1 procs for 425 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 = -3569.75093655 -3569.75358644 -3569.75358644 Force two-norm initial, final = 4.541 0.00102373 Force max component initial, final = 3.29841 0.000906137 Final line search alpha, max atom move = 1 0.000906137 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69613 | 0.69613 | 0.69613 | 0.0 | 77.52 Neigh | 0.091132 | 0.091132 | 0.091132 | 0.0 | 10.15 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 3.10 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.05 Other | | 0.08239 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509848 -3569.0358 -3569.0358 3355.465 1221.5063 -709.90574 9554.7945 -3569.0358 0 1509900 -3569.0562 -3569.0562 -644.19562 354.9858 -515.57577 -1771.9969 -3569.0562 0 1510000 -3569.0568 -3569.0568 4.5229408 -4.9855888 79.071795 -60.517384 -3569.0568 0 1510100 -3569.0568 -3569.0568 -65.683698 -49.427005 -118.55703 -29.067061 -3569.0568 0 1510200 -3569.0568 -3569.0568 -1.4836514 -1.6615216 2.8915426 -5.6809752 -3569.0568 0 1510300 -3569.0568 -3569.0568 0.12124048 0.40227567 -0.13915434 0.1006001 -3569.0568 0 1510400 -3569.0568 -3569.0568 -0.06660278 0.077085885 -0.1799615 -0.096932726 -3569.0568 0 1510409 -3569.0568 -3569.0568 0.091341666 -0.0074759226 0.21322857 0.068272355 -3569.0568 0 Loop time of 1.66326 on 1 procs for 561 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 = -3569.03579053 -3569.05684794 -3569.05684794 Force two-norm initial, final = 10.6615 0.000267935 Force max component initial, final = 10.0999 0.000225427 Final line search alpha, max atom move = 1 0.000225427 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 70.95 Neigh | 0.25713 | 0.25713 | 0.25713 | 0.0 | 15.46 Comm | 0.074813 | 0.074813 | 0.074813 | 0.0 | 4.50 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.04 Other | | 0.1504 | | | 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 = 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 : 1510409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510409 -3567.4671 -3567.4671 7454.0422 357.03524 472.23884 21532.853 -3567.4671 0 1510500 -3567.5671 -3567.5671 48.957049 553.94389 -579.51692 172.44418 -3567.5671 0 1510600 -3567.5683 -3567.5683 3.7584668 -0.40131048 10.499573 1.1771375 -3567.5683 0 1510700 -3567.5683 -3567.5683 -31.811418 -32.939934 -30.536622 -31.957697 -3567.5683 0 1510800 -3567.5683 -3567.5683 4.3677799 105.82529 -9.1122289 -83.609722 -3567.5683 0 1510900 -3567.5683 -3567.5683 2.5180283 3.2584206 1.2514074 3.0442569 -3567.5683 0 1511000 -3567.5683 -3567.5683 0.068410371 -0.0031429993 0.11075985 0.097614261 -3567.5683 0 1511100 -3567.5683 -3567.5683 0.15132369 0.30921092 0.027578262 0.11718189 -3567.5683 0 1511200 -3567.5683 -3567.5683 0.0044646697 0.0060894209 -0.0027497954 0.010054384 -3567.5683 0 1511300 -3567.5683 -3567.5683 -0.0006199787 -0.00080833005 -0.00054578734 -0.00050581872 -3567.5683 0 1511400 -3567.5683 -3567.5683 9.6288888e-06 9.4709998e-05 -7.0798686e-06 -5.8743463e-05 -3567.5683 0 1511500 -3567.5683 -3567.5683 -1.3127893e-05 9.9562281e-05 -2.9678356e-05 -0.0001092676 -3567.5683 0 1511581 -3567.5683 -3567.5683 4.6294208e-07 1.3493468e-06 1.6696614e-06 -1.630182e-06 -3567.5683 0 Loop time of 2.93021 on 1 procs for 1172 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 = -3567.46709055 -3567.56834717 -3567.56834717 Force two-norm initial, final = 23.7921 2.87252e-09 Force max component initial, final = 22.7644 1.76562e-09 Final line search alpha, max atom move = 1 1.76562e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.144 | 2.144 | 2.144 | 0.0 | 73.17 Neigh | 0.43747 | 0.43747 | 0.43747 | 0.0 | 14.93 Comm | 0.092131 | 0.092131 | 0.092131 | 0.0 | 3.14 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.04 Other | | 0.2551 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 252 Dangerous builds = 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 : 1511581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511581 -3565.4003 -3565.4003 10118.521 -944.05246 1308.6666 29990.95 -3565.4003 0 1511600 -3565.5644 -3565.5644 2478.8082 5659.8012 -1535.8883 3312.5119 -3565.5644 0 1511700 -3565.5847 -3565.5847 268.99327 122.82386 233.21647 450.93949 -3565.5847 0 1511800 -3565.5867 -3565.5867 -30.749724 -22.292377 -80.806532 10.849737 -3565.5867 0 1511900 -3565.5867 -3565.5867 -51.4991 58.844474 -81.110237 -132.23154 -3565.5867 0 1512000 -3565.5867 -3565.5867 -0.23539072 2.6430933 -3.7898914 0.440626 -3565.5867 0 1512100 -3565.5867 -3565.5867 -1.8399807 -3.7749301 2.0017552 -3.7467672 -3565.5867 0 1512121 -3565.5867 -3565.5867 0.50527751 -0.095025159 1.5225008 0.088356883 -3565.5867 0 Loop time of 1.75246 on 1 procs for 540 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 = -3565.40034167 -3565.58674698 -3565.58674698 Force two-norm initial, final = 33.1479 0.00188016 Force max component initial, final = 31.7155 0.0016106 Final line search alpha, max atom move = 1 0.0016106 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 57.48 Neigh | 0.4717 | 0.4717 | 0.4717 | 0.0 | 26.92 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 5.99 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.03 Other | | 0.1677 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1512121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512121 -3563.1828 -3563.1828 11433.802 -1436.5644 1777.888 33960.082 -3563.1828 0 1512200 -3563.4093 -3563.4093 -149.96284 368.30376 -611.06384 -207.12845 -3563.4093 0 1512300 -3563.4143 -3563.4143 99.014641 97.85929 84.625163 114.55947 -3563.4143 0 1512400 -3563.4143 -3563.4143 1.6899623 5.4236166 2.8776074 -3.2313371 -3563.4143 0 1512500 -3563.4143 -3563.4143 -1.762666 0.77199511 -2.3330212 -3.7269721 -3563.4143 0 1512600 -3563.4143 -3563.4143 -0.36584048 -1.2249563 -0.13781541 0.26525025 -3563.4143 0 1512700 -3563.4143 -3563.4143 -0.25692638 -0.090641964 -0.17972596 -0.50041122 -3563.4143 0 1512800 -3563.4143 -3563.4143 -0.028403709 0.011362517 -0.091415872 -0.0051577722 -3563.4143 0 1512874 -3563.4143 -3563.4143 -0.047224497 -0.072040326 -0.051702837 -0.017930329 -3563.4143 0 Loop time of 2.28008 on 1 procs for 753 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 = -3563.18275515 -3563.41432262 -3563.41432262 Force two-norm initial, final = 37.5451 9.58917e-05 Force max component initial, final = 35.9271 7.62579e-05 Final line search alpha, max atom move = 1 7.62579e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4865 | 1.4865 | 1.4865 | 0.0 | 65.20 Neigh | 0.46926 | 0.46926 | 0.46926 | 0.0 | 20.58 Comm | 0.069979 | 0.069979 | 0.069979 | 0.0 | 3.07 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.04 Other | | 0.2532 | | | 11.10 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: 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 = 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 : 1512874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512874 -3561.0446 -3561.0446 11284.821 -2139.349 1883.8188 34109.992 -3561.0446 0 1512900 -3561.2575 -3561.2575 -4833.0672 -2924.7115 -8210.0377 -3364.4525 -3561.2575 0 1513000 -3561.2742 -3561.2742 -114.34543 -79.731817 -242.91049 -20.39398 -3561.2742 0 1513100 -3561.2747 -3561.2747 -24.160478 -36.323175 158.65436 -194.81262 -3561.2747 0 1513200 -3561.2748 -3561.2748 -45.688443 -36.158447 -112.77888 11.872002 -3561.2748 0 1513300 -3561.2748 -3561.2748 -7.0904347 -0.33082549 -21.011361 0.070882108 -3561.2748 0 1513400 -3561.2748 -3561.2748 -0.016042078 0.15083918 -0.29590273 0.096937314 -3561.2748 0 1513500 -3561.2748 -3561.2748 0.13812325 0.30353425 0.18107772 -0.070242214 -3561.2748 0 1513561 -3561.2748 -3561.2748 -0.021105687 -0.022850689 -0.053428231 0.012961859 -3561.2748 0 Loop time of 1.99273 on 1 procs for 687 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 = -3561.04459068 -3561.27476811 -3561.27476811 Force two-norm initial, final = 37.7423 8.01985e-05 Force max component initial, final = 36.1023 5.6572e-05 Final line search alpha, max atom move = 1 5.6572e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2517 | 1.2517 | 1.2517 | 0.0 | 62.81 Neigh | 0.4796 | 0.4796 | 0.4796 | 0.0 | 24.07 Comm | 0.099894 | 0.099894 | 0.099894 | 0.0 | 5.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.04 Other | | 0.1606 | | | 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: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 293 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513561 -3562.233 -3562.233 -4631.2344 -1005.3015 1126.236 -14014.638 -3562.233 0 1513600 -3562.2764 -3562.2764 346.29632 125.76828 478.22691 434.89378 -3562.2764 0 1513700 -3562.2793 -3562.2793 -32.81294 -84.574692 -45.370471 31.506342 -3562.2793 0 1513800 -3562.2793 -3562.2793 0.64771164 -5.2856522 -2.4777968 9.7065839 -3562.2793 0 1513900 -3562.2793 -3562.2793 6.7090998 2.923134 8.0124181 9.1917473 -3562.2793 0 1514000 -3562.2793 -3562.2793 0.0012242139 0.024599059 0.1208891 -0.14181552 -3562.2793 0 1514100 -3562.2793 -3562.2793 -0.0055284406 0.0034927049 -0.029796791 0.0097187647 -3562.2793 0 1514200 -3562.2793 -3562.2793 -0.01614544 -0.024791848 -0.02479586 0.0011513878 -3562.2793 0 1514300 -3562.2793 -3562.2793 -0.0029632086 -0.023286702 0.0065783474 0.0078187289 -3562.2793 0 1514400 -3562.2793 -3562.2793 1.5546964e-07 -6.3336116e-06 7.5110874e-06 -7.1106683e-07 -3562.2793 0 1514500 -3562.2793 -3562.2793 -4.9932979e-08 -4.838226e-08 1.5631405e-07 -2.5773073e-07 -3562.2793 0 1514536 -3562.2793 -3562.2793 -6.8709286e-07 -4.4210925e-07 -4.4711822e-07 -1.1720511e-06 -3562.2793 0 Loop time of 2.61982 on 1 procs for 975 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 = -3562.23297042 -3562.27928483 -3562.27928483 Force two-norm initial, final = 15.5337 1.41261e-09 Force max component initial, final = 14.8402 1.24112e-09 Final line search alpha, max atom move = 1 1.24112e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.835 | 1.835 | 1.835 | 0.0 | 70.04 Neigh | 0.46102 | 0.46102 | 0.46102 | 0.0 | 17.60 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 4.24 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.04 Other | | 0.2114 | | | 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: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 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 : 1514536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514536 -3560.1421 -3560.1421 10296.427 -2697.8912 2312.6592 31274.514 -3560.1421 0 1514600 -3560.3314 -3560.3314 -1327.5133 -2112.5343 -770.04098 -1099.9645 -3560.3314 0 1514700 -3560.3354 -3560.3354 -155.60924 -410.09943 -28.607158 -28.121136 -3560.3354 0 1514800 -3560.3354 -3560.3354 -2.9832146 -2.842561 -3.6068774 -2.5002054 -3560.3354 0 1514900 -3560.3355 -3560.3355 -20.073009 -36.972158 -6.5811314 -16.665738 -3560.3355 0 1515000 -3560.3355 -3560.3355 -1.9680959 -0.44954635 -2.170332 -3.2844093 -3560.3355 0 1515100 -3560.3355 -3560.3355 -0.18566529 -0.33280225 -0.065919266 -0.15827436 -3560.3355 0 1515200 -3560.3355 -3560.3355 -0.00040477456 0.010776758 0.0014139348 -0.013405016 -3560.3355 0 1515300 -3560.3355 -3560.3355 -0.013835692 -0.01453525 -0.014318671 -0.012653153 -3560.3355 0 1515400 -3560.3355 -3560.3355 1.9325123e-07 1.1518884e-06 -2.3928946e-06 1.8207599e-06 -3560.3355 0 1515411 -3560.3355 -3560.3355 1.1097954e-06 4.7210893e-06 -2.3913271e-06 9.9962418e-07 -3560.3355 0 Loop time of 2.34556 on 1 procs for 875 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 = -3560.14205756 -3560.3354589 -3560.3354589 Force two-norm initial, final = 34.6769 5.7216e-09 Force max component initial, final = 33.1094 5.00077e-09 Final line search alpha, max atom move = 1 5.00077e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6328 | 1.6328 | 1.6328 | 0.0 | 69.61 Neigh | 0.4274 | 0.4274 | 0.4274 | 0.0 | 18.22 Comm | 0.091749 | 0.091749 | 0.091749 | 0.0 | 3.91 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.05 Other | | 0.1923 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59657 ave 59657 max 59657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59657 Ave neighs/atom = 514.284 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 : 1515411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515411 -3558.46 -3558.46 9047.2273 -2696.2083 1989.5268 27848.364 -3558.46 0 1515500 -3558.6131 -3558.6131 409.54416 180.9626 1019.7495 27.920349 -3558.6131 0 1515600 -3558.614 -3558.614 -14.068057 -15.325361 -15.71867 -11.160141 -3558.614 0 1515700 -3558.614 -3558.614 -13.560723 -21.515247 -6.176754 -12.99017 -3558.614 0 1515800 -3558.614 -3558.614 -0.081484596 -0.027239554 -0.97390279 0.75668856 -3558.614 0 1515900 -3558.614 -3558.614 0.38095065 0.28999917 -0.086881436 0.93973422 -3558.614 0 1516000 -3558.614 -3558.614 0.28674479 0.32767675 0.039463162 0.49309447 -3558.614 0 1516100 -3558.614 -3558.614 0.17332913 0.28654706 0.4266644 -0.19322406 -3558.614 0 1516200 -3558.614 -3558.614 0.18681336 -0.16473275 0.45241594 0.2727569 -3558.614 0 1516300 -3558.614 -3558.614 0.00011665396 0.002434843 -0.0012518735 -0.0008330077 -3558.614 0 1516400 -3558.614 -3558.614 0.0015176056 0.0012792675 0.0017815776 0.0014919715 -3558.614 0 1516500 -3558.614 -3558.614 -1.1510677e-05 -7.9333645e-06 -1.0286249e-05 -1.6312416e-05 -3558.614 0 1516565 -3558.614 -3558.614 -9.9733523e-07 -9.9947546e-07 -5.0904337e-07 -1.4834869e-06 -3558.614 0 Loop time of 3.59785 on 1 procs for 1154 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 = -3558.45999173 -3558.61404515 -3558.61404515 Force two-norm initial, final = 30.9037 1.97563e-09 Force max component initial, final = 29.4953 1.57118e-09 Final line search alpha, max atom move = 1 1.57118e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3793 | 2.3793 | 2.3793 | 0.0 | 66.13 Neigh | 0.75398 | 0.75398 | 0.75398 | 0.0 | 20.96 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 4.49 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.04 Other | | 0.3013 | | | 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: 59681 ave 59681 max 59681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59681 Ave neighs/atom = 514.491 Neighbor list builds = 281 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 : 1516565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516565 -3557.0427 -3557.0427 7792.675 -2254.3761 1704.5689 23927.832 -3557.0427 0 1516600 -3557.1495 -3557.1495 -149.71919 -286.62283 312.84783 -475.38257 -3557.1495 0 1516700 -3557.1559 -3557.1559 -372.25108 -248.72016 34.329265 -902.36233 -3557.1559 0 1516800 -3557.1561 -3557.1561 -43.372698 -82.490931 -77.197105 29.569943 -3557.1561 0 1516900 -3557.1561 -3557.1561 -3.3317021 -4.3079161 -2.8971185 -2.7900716 -3557.1561 0 1517000 -3557.1561 -3557.1561 1.2914557 -2.6900591 5.3200567 1.2443697 -3557.1561 0 1517100 -3557.1561 -3557.1561 -0.68563099 -1.1380712 -0.98799879 0.069176979 -3557.1561 0 1517200 -3557.1561 -3557.1561 -0.22410377 -0.27025676 -0.33416594 -0.067888605 -3557.1561 0 1517300 -3557.1561 -3557.1561 0.13038641 -1.0713978 0.27039176 1.1921652 -3557.1561 0 1517400 -3557.1561 -3557.1561 0.0055392532 0.18957899 -0.13549238 -0.037468848 -3557.1561 0 1517492 -3557.1561 -3557.1561 0.00097805886 0.026733218 -0.013681538 -0.010117504 -3557.1561 0 Loop time of 2.24394 on 1 procs for 927 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 = -3557.04271526 -3557.15614086 -3557.15614086 Force two-norm initial, final = 26.5267 3.65339e-05 Force max component initial, final = 25.353 2.8337e-05 Final line search alpha, max atom move = 1 2.8337e-05 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5819 | 1.5819 | 1.5819 | 0.0 | 70.50 Neigh | 0.3554 | 0.3554 | 0.3554 | 0.0 | 15.84 Comm | 0.098794 | 0.098794 | 0.098794 | 0.0 | 4.40 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.2066 | | | 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: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59593 Ave neighs/atom = 513.733 Neighbor list builds = 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 : 1517492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517492 -3555.9018 -3555.9018 6295.559 -1986.323 1346.7893 19526.211 -3555.9018 0 1517500 -3555.9521 -3555.9521 -3503.0815 -2940.6878 -7450.8074 -117.74915 -3555.9521 0 1517600 -3555.9771 -3555.9771 14.093533 -0.59159886 36.452111 6.4200864 -3555.9771 0 1517700 -3555.9773 -3555.9773 7.3276388 -3.4185308 -1.126979 26.528426 -3555.9773 0 1517800 -3555.9773 -3555.9773 12.445201 -3.2550188 33.587338 7.0032831 -3555.9773 0 1517900 -3555.9773 -3555.9773 3.4571697 0.11101304 5.7570544 4.5034416 -3555.9773 0 1518000 -3555.9773 -3555.9773 -4.0826926 -6.7793677 -9.9629752 4.4942652 -3555.9773 0 1518100 -3555.9773 -3555.9773 0.30986415 -0.43498829 0.90913691 0.45544382 -3555.9773 0 1518200 -3555.9773 -3555.9773 -0.072837338 -0.094736741 -0.061886148 -0.061889126 -3555.9773 0 1518300 -3555.9773 -3555.9773 -0.015737497 -0.020209406 -0.027462791 0.00045970535 -3555.9773 0 1518400 -3555.9773 -3555.9773 -0.0014442874 -4.4539327e-05 -7.9663626e-06 -0.0042803564 -3555.9773 0 1518500 -3555.9773 -3555.9773 -0.00080677728 0.0021177869 -0.001546197 -0.0029919217 -3555.9773 0 1518600 -3555.9773 -3555.9773 5.2184465e-05 5.8590178e-05 5.4366827e-05 4.3596389e-05 -3555.9773 0 1518682 -3555.9773 -3555.9773 8.6294857e-08 1.1121486e-06 -9.146658e-07 6.1401729e-08 -3555.9773 0 Loop time of 3.39045 on 1 procs for 1190 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 = -3555.90181391 -3555.97733518 -3555.97733518 Force two-norm initial, final = 21.644 1.54254e-09 Force max component initial, final = 20.6966 1.1792e-09 Final line search alpha, max atom move = 1 1.1792e-09 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4295 | 2.4295 | 2.4295 | 0.0 | 71.66 Neigh | 0.47193 | 0.47193 | 0.47193 | 0.0 | 13.92 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 4.34 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.04 Other | | 0.3404 | | | 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: 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 = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518682 -3555.0357 -3555.0357 4700.3236 -1635.4728 982.72478 14753.719 -3555.0357 0 1518700 -3555.0741 -3555.0741 -150.44911 -747.22966 115.67717 180.20516 -3555.0741 0 1518800 -3555.0796 -3555.0796 -44.575272 -64.144439 -26.71693 -42.864448 -3555.0796 0 1518900 -3555.0798 -3555.0798 8.5065495 18.855599 23.194478 -16.530429 -3555.0798 0 1519000 -3555.0798 -3555.0798 1.0967736 -30.395419 23.245193 10.440547 -3555.0798 0 1519100 -3555.0798 -3555.0798 -0.37115687 -0.9007113 -0.16178413 -0.050975177 -3555.0798 0 1519193 -3555.0798 -3555.0798 -0.39731824 -0.77353507 -0.3262967 -0.092122965 -3555.0798 0 Loop time of 1.07715 on 1 procs for 511 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 = -3555.03572209 -3555.07978483 -3555.07978483 Force two-norm initial, final = 16.3692 0.000953536 Force max component initial, final = 15.6427 0.000820349 Final line search alpha, max atom move = 1 0.000820349 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71665 | 0.71665 | 0.71665 | 0.0 | 66.53 Neigh | 0.238 | 0.238 | 0.238 | 0.0 | 22.10 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 3.53 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.08375 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 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 : 1519193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519193 -3554.4392 -3554.4392 3157.5017 -1304.6965 671.93462 10105.267 -3554.4392 0 1519200 -3554.4529 -3554.4529 773.72875 642.43622 429.63456 1249.1155 -3554.4529 0 1519300 -3554.4602 -3554.4602 29.872961 -28.016774 82.663732 34.971923 -3554.4602 0 1519400 -3554.4602 -3554.4602 -22.796307 -22.548765 -37.172603 -8.6675528 -3554.4602 0 1519500 -3554.4602 -3554.4602 0.75982111 0.076369733 1.5177221 0.68537146 -3554.4602 0 1519600 -3554.4602 -3554.4602 -2.6216714 -0.074993295 -3.3161333 -4.4738875 -3554.4602 0 1519700 -3554.4602 -3554.4602 -0.026194866 -0.00066866409 -0.24499881 0.16708288 -3554.4602 0 1519800 -3554.4602 -3554.4602 0.0061379441 0.0084540793 0.011008672 -0.0010489188 -3554.4602 0 1519900 -3554.4602 -3554.4602 -3.6604559e-05 0.00024585044 -0.00037684937 2.1185246e-05 -3554.4602 0 1520000 -3554.4602 -3554.4602 -6.0398941e-08 -3.5660701e-08 6.369256e-07 -7.8246172e-07 -3554.4602 0 1520095 -3554.4602 -3554.4602 -2.9874089e-09 9.9417941e-08 2.751593e-08 -1.358961e-07 -3554.4602 0 Loop time of 2.60258 on 1 procs for 902 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 = -3554.43918974 -3554.46024415 -3554.46024415 Force two-norm initial, final = 11.2343 2.30311e-10 Force max component initial, final = 10.7166 1.44116e-10 Final line search alpha, max atom move = 1 1.44116e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9353 | 1.9353 | 1.9353 | 0.0 | 74.36 Neigh | 0.34795 | 0.34795 | 0.34795 | 0.0 | 13.37 Comm | 0.087468 | 0.087468 | 0.087468 | 0.0 | 3.36 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.04 Other | | 0.2306 | | | 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: 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 = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520095 -3554.1092 -3554.1092 1897.6226 -462.58548 423.05512 5732.3982 -3554.1092 0 1520100 -3554.113 -3554.113 -4907.806 -4973.5707 -4061.6427 -5688.2046 -3554.113 0 1520200 -3554.1159 -3554.1159 136.11477 81.879129 122.97333 203.49185 -3554.1159 0 1520300 -3554.1159 -3554.1159 8.1808474 8.6751939 12.865276 3.0020721 -3554.1159 0 1520400 -3554.1159 -3554.1159 -0.18747893 -1.8961686 -1.3163182 2.65005 -3554.1159 0 1520500 -3554.1159 -3554.1159 0.025507787 -8.5235751 1.434049 7.1660495 -3554.1159 0 1520600 -3554.1159 -3554.1159 -0.53120019 -1.9012455 2.1797218 -1.8720769 -3554.1159 0 1520700 -3554.1159 -3554.1159 0.55238932 1.5810824 -0.85181808 0.9279036 -3554.1159 0 1520741 -3554.1159 -3554.1159 -0.39321462 -0.23724052 -0.80039268 -0.14201067 -3554.1159 0 Loop time of 1.68686 on 1 procs for 646 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 = -3554.10921563 -3554.11591099 -3554.11591099 Force two-norm initial, final = 6.33747 0.000919934 Force max component initial, final = 6.08012 0.000849018 Final line search alpha, max atom move = 1 0.000849018 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 72.15 Neigh | 0.21532 | 0.21532 | 0.21532 | 0.0 | 12.76 Comm | 0.048008 | 0.048008 | 0.048008 | 0.0 | 2.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.04 Other | | 0.2056 | | | 12.19 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: 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 = 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 : 1520741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520741 -3554.0419 -3554.0419 298.77958 -232.0385 54.078704 1074.2985 -3554.0419 0 1520800 -3554.0421 -3554.0421 11.135589 21.544688 8.5374127 3.3246666 -3554.0421 0 1520900 -3554.0422 -3554.0422 1.550983 -0.46406485 7.9448961 -2.8278822 -3554.0422 0 1521000 -3554.0422 -3554.0422 1.4456736 1.4108784 3.2717991 -0.34565671 -3554.0422 0 1521100 -3554.0422 -3554.0422 -0.076462993 -0.031179979 0.083308668 -0.28151767 -3554.0422 0 1521200 -3554.0422 -3554.0422 -0.17832919 -0.31858945 0.12235648 -0.33875462 -3554.0422 0 1521300 -3554.0422 -3554.0422 0.02190335 0.031250147 0.014212345 0.020247557 -3554.0422 0 1521315 -3554.0422 -3554.0422 0.019030322 0.041417755 0.020172915 -0.0044997031 -3554.0422 0 Loop time of 1.48088 on 1 procs for 574 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 = -3554.04186955 -3554.04215232 -3554.04215232 Force two-norm initial, final = 1.218 4.96431e-05 Force max component initial, final = 1.13957 4.39351e-05 Final line search alpha, max atom move = 1 4.39351e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 72.90 Neigh | 0.19486 | 0.19486 | 0.19486 | 0.0 | 13.16 Comm | 0.05148 | 0.05148 | 0.05148 | 0.0 | 3.48 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.1542 | | | 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: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 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 : 1521315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521315 -3554.239 -3554.239 -884.9184 531.79587 -147.06046 -3039.4906 -3554.239 0 1521400 -3554.241 -3554.241 -16.638984 -57.298729 60.338856 -52.957079 -3554.241 0 1521500 -3554.241 -3554.241 2.2032388 5.1562047 43.112783 -41.659271 -3554.241 0 1521600 -3554.241 -3554.241 1.2701425 0.61714348 2.8416526 0.35163156 -3554.241 0 1521700 -3554.241 -3554.241 -1.474146 -1.4025488 -0.23210308 -2.7877862 -3554.241 0 1521800 -3554.241 -3554.241 0.061299296 0.052119186 0.029404227 0.10237447 -3554.241 0 1521900 -3554.241 -3554.241 0.034061726 -0.0099421178 0.035814736 0.076312561 -3554.241 0 1522000 -3554.241 -3554.241 0.0060845449 -0.0016592865 0.017126228 0.0027866933 -3554.241 0 1522100 -3554.241 -3554.241 -5.3306765e-07 -1.2055802e-05 8.4028091e-06 2.0537902e-06 -3554.241 0 1522156 -3554.241 -3554.241 -1.9097465e-09 -2.3175009e-07 6.6206513e-08 1.5981434e-07 -3554.241 0 Loop time of 2.53543 on 1 procs for 841 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 = -3554.23898689 -3554.24101839 -3554.24101839 Force two-norm initial, final = 3.39944 5.5162e-10 Force max component initial, final = 3.22422 2.45821e-10 Final line search alpha, max atom move = 1 2.45821e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9238 | 1.9238 | 1.9238 | 0.0 | 75.88 Neigh | 0.28896 | 0.28896 | 0.28896 | 0.0 | 11.40 Comm | 0.080227 | 0.080227 | 0.080227 | 0.0 | 3.16 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.04 Other | | 0.2412 | | | 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: 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 = 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 : 1522156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522156 -3554.6996 -3554.6996 -2302.9469 872.38134 -488.26967 -7292.9524 -3554.6996 0 1522200 -3554.7108 -3554.7108 1.4206025 187.00947 -64.671557 -118.07611 -3554.7108 0 1522300 -3554.7113 -3554.7113 16.229673 -29.446243 53.174771 24.96049 -3554.7113 0 1522400 -3554.7113 -3554.7113 -44.698832 -24.132253 -26.791943 -83.172299 -3554.7113 0 1522500 -3554.7113 -3554.7113 -7.1359779 -13.164678 -6.0363083 -2.2069474 -3554.7113 0 1522600 -3554.7113 -3554.7113 -0.77860213 -1.9025632 2.0471641 -2.4804074 -3554.7113 0 1522700 -3554.7113 -3554.7113 0.13845386 0.15715723 0.26440103 -0.0061966941 -3554.7113 0 1522800 -3554.7113 -3554.7113 -0.00045214717 -0.00017713873 0.00078231836 -0.0019616211 -3554.7113 0 1522900 -3554.7113 -3554.7113 -1.6964717e-05 -3.4847972e-05 -5.3488503e-07 -1.5511293e-05 -3554.7113 0 1523000 -3554.7113 -3554.7113 2.1997155e-07 1.6237591e-07 1.2836022e-07 3.691785e-07 -3554.7113 0 1523063 -3554.7113 -3554.7113 -5.3988539e-09 1.5438962e-08 -6.9748252e-08 3.8112728e-08 -3554.7113 0 Loop time of 2.39537 on 1 procs for 907 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 = -3554.69963095 -3554.71131283 -3554.71131283 Force two-norm initial, final = 8.09568 1.03407e-10 Force max component initial, final = 7.73583 7.39758e-11 Final line search alpha, max atom move = 1 7.39758e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 70.55 Neigh | 0.39165 | 0.39165 | 0.39165 | 0.0 | 16.35 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 4.85 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.04 Other | | 0.1964 | | | 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: 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 = 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 : 1523063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523063 -3555.4275 -3555.4275 -3635.5585 1213.1656 -763.62301 -11356.218 -3555.4275 0 1523100 -3555.4539 -3555.4539 -715.24166 -461.7602 -1680.2181 -3.7466719 -3555.4539 0 1523200 -3555.4563 -3555.4563 -3.3944198 2.8798738 -28.898483 15.83535 -3555.4563 0 1523300 -3555.4564 -3555.4564 7.7026161 -5.1731454 24.724483 3.5565107 -3555.4564 0 1523400 -3555.4564 -3555.4564 0.032683913 -1.0919089 1.8397081 -0.64974741 -3555.4564 0 1523500 -3555.4564 -3555.4564 -0.24642188 -0.5721519 -0.12487963 -0.042234107 -3555.4564 0 1523584 -3555.4564 -3555.4564 0.32490292 0.14622359 0.54393904 0.28454612 -3555.4564 0 Loop time of 1.30651 on 1 procs for 521 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.42746308 -3555.45638032 -3555.45638032 Force two-norm initial, final = 12.5915 0.000827411 Force max component initial, final = 12.0444 0.000576802 Final line search alpha, max atom move = 1 0.000576802 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87588 | 0.87588 | 0.87588 | 0.0 | 67.04 Neigh | 0.26741 | 0.26741 | 0.26741 | 0.0 | 20.47 Comm | 0.059146 | 0.059146 | 0.059146 | 0.0 | 4.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.1033 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 200 Dangerous builds = 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 : 1523584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523584 -3556.4276 -3556.4276 -4989.1339 1525.1951 -1108.261 -15384.336 -3556.4276 0 1523600 -3556.4723 -3556.4723 -4834.5201 -4961.9069 -3598.4523 -5943.2011 -3556.4723 0 1523700 -3556.4805 -3556.4805 -196.40068 -219.41866 -336.66158 -33.121795 -3556.4805 0 1523800 -3556.4813 -3556.4813 46.286421 37.535584 52.073965 49.249713 -3556.4813 0 1523900 -3556.4813 -3556.4813 21.682956 52.949799 -15.182136 27.281207 -3556.4813 0 1524000 -3556.4813 -3556.4813 0.2128974 0.31112576 0.10628281 0.22128365 -3556.4813 0 1524100 -3556.4813 -3556.4813 0.0012127383 0.0013796079 0.0069516544 -0.0046930474 -3556.4813 0 1524175 -3556.4813 -3556.4813 -3.0101154e-05 -2.8811498e-05 -1.6689047e-05 -4.4802916e-05 -3556.4813 0 Loop time of 1.85585 on 1 procs for 591 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 = -3556.42759908 -3556.48126146 -3556.48126146 Force two-norm initial, final = 17.045 7.40358e-08 Force max component initial, final = 16.3135 4.75091e-08 Final line search alpha, max atom move = 1 4.75091e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2781 | 1.2781 | 1.2781 | 0.0 | 68.87 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 15.69 Comm | 0.049394 | 0.049394 | 0.049394 | 0.0 | 2.66 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.2364 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 192 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524175 -3557.7029 -3557.7029 -6239.4736 1777.9514 -1359.7789 -19136.593 -3557.7029 0 1524200 -3557.7794 -3557.7794 1998.6407 1233.9539 3275.2476 1486.7205 -3557.7794 0 1524300 -3557.7877 -3557.7877 -36.650525 -12.700887 -15.035813 -82.214876 -3557.7877 0 1524400 -3557.7878 -3557.7878 116.47404 146.16406 144.19927 59.058794 -3557.7878 0 1524500 -3557.7878 -3557.7878 13.441728 13.890758 15.980017 10.454409 -3557.7878 0 1524600 -3557.7878 -3557.7878 -0.56788967 -0.46654339 -0.91610561 -0.32102 -3557.7878 0 1524700 -3557.7878 -3557.7878 -1.4986511 -2.5269193 -1.9097799 -0.059254095 -3557.7878 0 1524800 -3557.7878 -3557.7878 -0.94905344 -0.84830034 -1.093213 -0.90564697 -3557.7878 0 1524871 -3557.7878 -3557.7878 0.068127669 -0.020591968 0.20845579 0.016519181 -3557.7878 0 Loop time of 1.98575 on 1 procs for 696 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 = -3557.70294338 -3557.78782318 -3557.78782318 Force two-norm initial, final = 21.1926 0.000300419 Force max component initial, final = 20.2871 0.000220924 Final line search alpha, max atom move = 1 0.000220924 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3259 | 1.3259 | 1.3259 | 0.0 | 66.77 Neigh | 0.39674 | 0.39674 | 0.39674 | 0.0 | 19.98 Comm | 0.098135 | 0.098135 | 0.098135 | 0.0 | 4.94 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.04 Other | | 0.164 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 292 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 : 1524871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524871 -3559.2498 -3559.2498 -7268.3654 2076.315 -1552.3604 -22329.051 -3559.2498 0 1524900 -3559.3597 -3559.3597 -1512.0168 -334.0439 -1319.1205 -2882.8859 -3559.3597 0 1525000 -3559.3688 -3559.3688 -736.59996 -663.35379 -701.00378 -845.4423 -3559.3688 0 1525100 -3559.369 -3559.369 -30.582715 -52.978201 7.2450143 -46.014958 -3559.369 0 1525200 -3559.369 -3559.369 3.3806423 4.2324997 0.59789887 5.3115282 -3559.369 0 1525300 -3559.369 -3559.369 -2.4952671 -4.2070525 -0.57173217 -2.7070166 -3559.369 0 1525400 -3559.369 -3559.369 0.2578631 0.13495474 0.36613718 0.27249737 -3559.369 0 1525500 -3559.369 -3559.369 0.76569157 1.1395228 -0.055361119 1.212913 -3559.369 0 1525600 -3559.369 -3559.369 0.0033285475 -0.000357193 0.0060728443 0.004269991 -3559.369 0 1525700 -3559.369 -3559.369 -1.2430096e-06 -9.2902527e-07 -6.1001814e-06 3.3001779e-06 -3559.369 0 1525785 -3559.369 -3559.369 1.102862e-08 1.7952034e-07 -2.6882086e-08 -1.1955239e-07 -3559.369 0 Loop time of 2.59415 on 1 procs for 914 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 = -3559.24984422 -3559.36903509 -3559.36903509 Force two-norm initial, final = 24.7461 4.72647e-10 Force max component initial, final = 23.6638 1.90168e-10 Final line search alpha, max atom move = 1 1.90168e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 72.49 Neigh | 0.36451 | 0.36451 | 0.36451 | 0.0 | 14.05 Comm | 0.090401 | 0.090401 | 0.090401 | 0.0 | 3.48 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Other | | 0.2575 | | | 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: 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 = 263 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 : 1525785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525785 -3561.0425 -3561.0425 -8236.394 2162.5269 -1763.8836 -25107.825 -3561.0425 0 1525800 -3561.1666 -3561.1666 672.56519 -4167.965 5731.2071 454.45345 -3561.1666 0 1525900 -3561.196 -3561.196 47.014149 -14.477026 18.6965 136.82297 -3561.196 0 1526000 -3561.1966 -3561.1966 -264.72283 -98.493679 -269.17673 -426.49808 -3561.1966 0 1526100 -3561.1966 -3561.1966 -13.06707 -19.725632 -16.904378 -2.5712003 -3561.1966 0 1526200 -3561.1967 -3561.1967 -4.7280504 -4.115386 -7.8661121 -2.2026531 -3561.1967 0 1526300 -3561.1967 -3561.1967 1.5139513 2.3703048 0.58624925 1.5852999 -3561.1967 0 1526400 -3561.1967 -3561.1967 -0.0012902533 0.0022626765 0.0077091344 -0.013842571 -3561.1967 0 1526500 -3561.1967 -3561.1967 -0.14525384 -0.029944741 -0.2853529 -0.12046388 -3561.1967 0 1526600 -3561.1967 -3561.1967 0.0029001163 0.001689682 0.0039229644 0.0030877025 -3561.1967 0 1526700 -3561.1967 -3561.1967 0.0019247706 0.0033118577 0.0017570848 0.00070536927 -3561.1967 0 1526800 -3561.1967 -3561.1967 9.3888194e-06 -2.6738341e-05 5.8254245e-05 -3.3494464e-06 -3561.1967 0 1526900 -3561.1967 -3561.1967 -2.5494631e-07 1.6826747e-06 -1.4942052e-06 -9.5330847e-07 -3561.1967 0 1526980 -3561.1967 -3561.1967 -7.4216944e-08 -1.8835458e-07 -3.8360997e-09 -3.0460153e-08 -3561.1967 0 Loop time of 3.44696 on 1 procs for 1195 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 = -3561.04245885 -3561.196659 -3561.196659 Force two-norm initial, final = 27.8216 2.20488e-10 Force max component initial, final = 26.5987 1.99438e-10 Final line search alpha, max atom move = 1 1.99438e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6225 | 2.6225 | 2.6225 | 0.0 | 76.08 Neigh | 0.37606 | 0.37606 | 0.37606 | 0.0 | 10.91 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 3.48 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.04 Other | | 0.3267 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 262 Dangerous builds = 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 : 1526980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526980 -3563.0305 -3563.0305 -8918.7724 2089.8355 -1973.3115 -26872.841 -3563.0305 0 1527000 -3563.185 -3563.185 -710.03254 4976.5224 -2688.7008 -4417.9193 -3563.185 0 1527100 -3563.2103 -3563.2103 894.67928 706.54745 1058.0577 919.43268 -3563.2103 0 1527200 -3563.2116 -3563.2116 55.209644 93.696535 62.712382 9.2200147 -3563.2116 0 1527300 -3563.2117 -3563.2117 8.8978539 29.409519 -2.3413315 -0.37462539 -3563.2117 0 1527400 -3563.2117 -3563.2117 -11.661953 -17.603263 -0.35233052 -17.030267 -3563.2117 0 1527500 -3563.2117 -3563.2117 0.86913455 1.9616336 0.27766114 0.36810894 -3563.2117 0 1527600 -3563.2117 -3563.2117 -0.30378443 -0.11852005 -0.22978842 -0.56304483 -3563.2117 0 1527700 -3563.2117 -3563.2117 -0.0094165281 -0.0061259142 -0.01575886 -0.0063648096 -3563.2117 0 1527800 -3563.2117 -3563.2117 -5.4928366e-05 0.0002781119 -0.0001464101 -0.0002964869 -3563.2117 0 1527900 -3563.2117 -3563.2117 2.9463555e-07 -8.4394667e-07 5.9557491e-06 -4.2278958e-06 -3563.2117 0 1528000 -3563.2117 -3563.2117 7.5817145e-07 -1.1924707e-07 3.8945632e-07 2.0043051e-06 -3563.2117 0 1528011 -3563.2117 -3563.2117 8.7706461e-08 7.4501607e-09 1.5540624e-07 1.0026299e-07 -3563.2117 0 Loop time of 2.48389 on 1 procs for 1031 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 = -3563.03054858 -3563.21166022 -3563.21166022 Force two-norm initial, final = 29.7839 2.2979e-10 Force max component initial, final = 28.4564 1.64501e-10 Final line search alpha, max atom move = 1 1.64501e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 70.09 Neigh | 0.46454 | 0.46454 | 0.46454 | 0.0 | 18.70 Comm | 0.070198 | 0.070198 | 0.070198 | 0.0 | 2.83 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.04 Other | | 0.2069 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1528011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528011 -3565.1041 -3565.1041 -8982.7865 1932.08 -1818.4827 -27061.957 -3565.1041 0 1528100 -3565.2894 -3565.2894 -1040.7574 -313.92153 -1653.5966 -1154.754 -3565.2894 0 1528200 -3565.2916 -3565.2916 -29.266579 -141.47676 50.798849 2.8781719 -3565.2916 0 1528300 -3565.2917 -3565.2917 5.0715379 6.8554074 6.6087512 1.750455 -3565.2917 0 1528400 -3565.2918 -3565.2918 -0.78610239 -15.976281 -11.608537 25.226511 -3565.2918 0 1528500 -3565.2918 -3565.2918 1.6279627 0.50078407 -15.334574 19.717678 -3565.2918 0 1528600 -3565.2918 -3565.2918 -0.90382079 0.15190521 -2.7086738 -0.15469382 -3565.2918 0 1528700 -3565.2918 -3565.2918 0.070631408 0.52442788 -0.15153937 -0.16099429 -3565.2918 0 1528703 -3565.2918 -3565.2918 0.33649129 0.48632961 0.2738655 0.24927875 -3565.2918 0 Loop time of 3.11604 on 1 procs for 692 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 = -3565.10410415 -3565.29176243 -3565.29176243 Force two-norm initial, final = 29.9885 0.000694411 Force max component initial, final = 28.6438 0.000514466 Final line search alpha, max atom move = 1 0.000514466 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.937 | 1.937 | 1.937 | 0.0 | 62.16 Neigh | 0.84135 | 0.84135 | 0.84135 | 0.0 | 27.00 Comm | 0.13615 | 0.13615 | 0.13615 | 0.0 | 4.37 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.01303 | 0.01303 | 0.01303 | 0.0 | 0.42 Other | | 0.1883 | | | 6.04 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: 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 = 324 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 : 1528703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528703 -3567.0722 -3567.0722 -8370.4386 1513.731 -1698.7162 -24926.331 -3567.0722 0 1528800 -3567.23 -3567.23 -143.69348 -172.72942 -206.11859 -52.232445 -3567.23 0 1528900 -3567.2324 -3567.2324 -42.418393 -102.61866 -46.896293 22.259778 -3567.2324 0 1529000 -3567.2325 -3567.2325 68.352354 75.478322 39.537597 90.041143 -3567.2325 0 1529100 -3567.2325 -3567.2325 -25.689175 -39.252664 -25.413456 -12.401405 -3567.2325 0 1529200 -3567.2325 -3567.2325 1.1618526 0.67279048 1.6290067 1.1837606 -3567.2325 0 1529300 -3567.2325 -3567.2325 0.61247934 0.11414345 0.93800049 0.78529407 -3567.2325 0 1529400 -3567.2325 -3567.2325 0.032592609 0.40944278 -0.20749719 -0.10416776 -3567.2325 0 1529500 -3567.2325 -3567.2325 -0.0056387746 -0.0011133817 -0.032311833 0.016508891 -3567.2325 0 1529600 -3567.2325 -3567.2325 -0.00056574928 -0.0023747358 0.011833388 -0.0111559 -3567.2325 0 1529698 -3567.2325 -3567.2325 6.5364041e-06 -0.00018811012 3.7661632e-05 0.0001700577 -3567.2325 0 Loop time of 3.35863 on 1 procs for 995 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 = -3567.07220192 -3567.2324937 -3567.2324937 Force two-norm initial, final = 27.6202 3.12234e-07 Force max component initial, final = 26.3718 1.98913e-07 Final line search alpha, max atom move = 1 1.98913e-07 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1277 | 2.1277 | 2.1277 | 0.0 | 63.35 Neigh | 0.84055 | 0.84055 | 0.84055 | 0.0 | 25.03 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 3.09 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.2854 | | | 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: 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 = 346 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529698 -3568.648 -3568.648 -6737.2104 682.6259 -1232.6307 -19661.626 -3568.648 0 1529700 -3568.6535 -3568.6535 -3235.3024 -5137.0054 -4834.3891 265.48746 -3568.6535 0 1529800 -3568.7451 -3568.7451 -570.2958 -404.44717 -744.54663 -561.8936 -3568.7451 0 1529900 -3568.7457 -3568.7457 12.215461 22.032526 27.271454 -12.657596 -3568.7457 0 1530000 -3568.7457 -3568.7457 -7.7690379 -79.575034 28.839602 27.428318 -3568.7457 0 1530100 -3568.7457 -3568.7457 -3.8280029 -4.0376537 -15.819788 8.3734328 -3568.7457 0 1530200 -3568.7457 -3568.7457 -0.71350786 -0.030550755 -1.8074031 -0.30256978 -3568.7457 0 1530300 -3568.7457 -3568.7457 -0.020863851 0.20908663 -0.054190217 -0.21748797 -3568.7457 0 1530400 -3568.7457 -3568.7457 -0.0044268383 -0.0041782273 0.0097922971 -0.018894585 -3568.7457 0 1530500 -3568.7457 -3568.7457 -0.0044099061 -0.0061918168 -0.0020941644 -0.0049437371 -3568.7457 0 1530600 -3568.7457 -3568.7457 -2.0384504e-06 -5.8825938e-06 -1.0223234e-05 9.9904766e-06 -3568.7457 0 1530666 -3568.7457 -3568.7457 -4.2698678e-08 -1.8208086e-07 -1.2654678e-07 1.805316e-07 -3568.7457 0 Loop time of 3.34107 on 1 procs for 968 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 = -3568.64804253 -3568.74571177 -3568.74571177 Force two-norm initial, final = 21.7478 5.23299e-10 Force max component initial, final = 20.7936 1.92484e-10 Final line search alpha, max atom move = 1 1.92484e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4378 | 2.4378 | 2.4378 | 0.0 | 72.97 Neigh | 0.50629 | 0.50629 | 0.50629 | 0.0 | 15.15 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 4.90 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.03 Other | | 0.232 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 283 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 : 1530666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530666 -3569.4964 -3569.4964 -3517.8571 -34.809816 -314.06086 -10204.701 -3569.4964 0 1530700 -3569.5207 -3569.5207 -620.27543 -1495.1018 -999.7232 633.99869 -3569.5207 0 1530800 -3569.5223 -3569.5223 -98.70792 -134.11229 -3.3008535 -158.71062 -3569.5223 0 1530900 -3569.5224 -3569.5224 -23.723064 -13.532724 -17.108641 -40.527827 -3569.5224 0 1531000 -3569.5224 -3569.5224 -0.97654134 -7.4713701 -7.468245 12.009991 -3569.5224 0 1531100 -3569.5224 -3569.5224 -0.0017133258 0.068388078 -0.06162322 -0.011904836 -3569.5224 0 1531200 -3569.5224 -3569.5224 0.025350843 0.04277131 0.027749477 0.0055317425 -3569.5224 0 1531230 -3569.5224 -3569.5224 0.00017809536 -2.3549916e-05 0.0044293235 -0.0038714875 -3569.5224 0 Loop time of 1.72469 on 1 procs for 564 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 = -3569.49642088 -3569.52236595 -3569.52236595 Force two-norm initial, final = 11.2783 6.93755e-06 Force max component initial, final = 10.789 4.68231e-06 Final line search alpha, max atom move = 1 4.68231e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 60.66 Neigh | 0.4703 | 0.4703 | 0.4703 | 0.0 | 27.27 Comm | 0.091704 | 0.091704 | 0.091704 | 0.0 | 5.32 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.03 Other | | 0.1157 | | | 6.71 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 234 Dangerous builds = 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 : 1531230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531230 -3569.3807 -3569.3807 680.73561 -807.00473 882.10864 1967.1029 -3569.3807 0 1531300 -3569.3816 -3569.3816 -12.407961 -5.214578 -27.454346 -4.5549591 -3569.3816 0 1531400 -3569.3816 -3569.3816 -5.0727054 -3.9695887 -4.4073496 -6.8411781 -3569.3816 0 1531500 -3569.3816 -3569.3816 -0.57260425 -0.72367702 -0.1440979 -0.85003784 -3569.3816 0 1531600 -3569.3816 -3569.3816 0.16217909 0.85277405 -0.4628164 0.09657963 -3569.3816 0 1531700 -3569.3816 -3569.3816 -0.00025168759 -0.00053166305 -0.0017286422 0.0015052425 -3569.3816 0 1531800 -3569.3816 -3569.3816 -1.8655877e-05 -0.0001348708 0.00015725924 -7.8356071e-05 -3569.3816 0 1531900 -3569.3816 -3569.3816 -6.1987344e-06 1.019126e-05 1.7120198e-05 -4.5907661e-05 -3569.3816 0 1532000 -3569.3816 -3569.3816 1.8179055e-07 6.8005949e-07 -4.5042614e-07 3.1573829e-07 -3569.3816 0 1532060 -3569.3816 -3569.3816 -1.5988385e-07 2.0311104e-08 -1.7466089e-07 -3.2530178e-07 -3569.3816 0 Loop time of 2.33425 on 1 procs for 830 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 = -3569.3806651 -3569.38159335 -3569.38159335 Force two-norm initial, final = 2.51094 4.34039e-10 Force max component initial, final = 2.07943 3.43874e-10 Final line search alpha, max atom move = 1 3.43874e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9534 | 1.9534 | 1.9534 | 0.0 | 83.68 Neigh | 0.15089 | 0.15089 | 0.15089 | 0.0 | 6.46 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 2.19 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.04 Other | | 0.1778 | | | 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: 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 = 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 : 1532060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532060 -3568.3342 -3568.3342 4683.6598 -1981.0764 1979.5058 14052.55 -3568.3342 0 1532100 -3568.377 -3568.377 -123.41452 7.9859268 -310.41688 -67.812614 -3568.377 0 1532200 -3568.3795 -3568.3795 136.97833 214.68579 -19.775176 216.02438 -3568.3795 0 1532300 -3568.3795 -3568.3795 -100.67149 -129.81706 -91.215342 -80.982081 -3568.3795 0 1532400 -3568.3795 -3568.3795 -5.3436175 -4.4540323 -4.967764 -6.6090562 -3568.3795 0 1532500 -3568.3795 -3568.3795 -2.5897138 -2.0463395 -2.119454 -3.603348 -3568.3795 0 1532600 -3568.3795 -3568.3795 -0.14101218 -0.21348615 -0.056058349 -0.15349203 -3568.3795 0 1532606 -3568.3795 -3568.3795 -0.020308444 -0.019364724 -0.12385035 0.082289739 -3568.3795 0 Loop time of 2.11721 on 1 procs for 546 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 = -3568.33416767 -3568.37953561 -3568.37953561 Force two-norm initial, final = 15.8156 0.000290539 Force max component initial, final = 14.8554 0.000130943 Final line search alpha, max atom move = 1 0.000130943 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4051 | 1.4051 | 1.4051 | 0.0 | 66.37 Neigh | 0.37234 | 0.37234 | 0.37234 | 0.0 | 17.59 Comm | 0.054806 | 0.054806 | 0.054806 | 0.0 | 2.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.03 Other | | 0.2842 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 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 : 1532606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532606 -3566.6561 -3566.6561 8055.8152 -2466.9128 2801.6798 23832.679 -3566.6561 0 1532700 -3566.7748 -3566.7748 -226.90712 261.77552 -576.39668 -366.10022 -3566.7748 0 1532800 -3566.7766 -3566.7766 186.92077 130.84155 624.04365 -194.12289 -3566.7766 0 1532900 -3566.7769 -3566.7769 12.514913 17.832319 14.817694 4.8947265 -3566.7769 0 1533000 -3566.7769 -3566.7769 -0.22750451 -0.093680675 -0.55023304 -0.038599813 -3566.7769 0 1533100 -3566.7769 -3566.7769 -0.074691288 -0.11561544 0.020540325 -0.12899875 -3566.7769 0 1533200 -3566.7769 -3566.7769 -0.02329198 -0.063376202 0.019668452 -0.026168189 -3566.7769 0 1533300 -3566.7769 -3566.7769 -0.023560225 -0.059173052 -0.022316944 0.01080932 -3566.7769 0 1533400 -3566.7769 -3566.7769 -6.1804985e-05 -6.6804605e-05 -5.7305695e-05 -6.1304655e-05 -3566.7769 0 1533467 -3566.7769 -3566.7769 -8.081135e-07 -2.4311448e-06 -2.1227169e-06 2.1295212e-06 -3566.7769 0 Loop time of 2.12842 on 1 procs for 861 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 = -3566.65612599 -3566.77692014 -3566.77692014 Force two-norm initial, final = 26.5978 4.1063e-09 Force max component initial, final = 25.199 2.57172e-09 Final line search alpha, max atom move = 1 2.57172e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 73.68 Neigh | 0.30195 | 0.30195 | 0.30195 | 0.0 | 14.19 Comm | 0.090874 | 0.090874 | 0.090874 | 0.0 | 4.27 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.05 Other | | 0.1661 | | | 7.80 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 232 Dangerous builds = 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 : 1533467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533467 -3564.7091 -3564.7091 9800.2661 -2725.6177 3212.4098 28914.006 -3564.7091 0 1533500 -3564.8702 -3564.8702 1426.4355 26.886809 3272.3997 980.02009 -3564.8702 0 1533600 -3564.8818 -3564.8818 -23.433097 -42.068722 -17.225279 -11.005292 -3564.8818 0 1533700 -3564.8819 -3564.8819 -1.5693601 -5.0293117 -2.658569 2.9798003 -3564.8819 0 1533800 -3564.8819 -3564.8819 0.4538694 -1.7947461 1.3110565 1.8452978 -3564.8819 0 1533900 -3564.8819 -3564.8819 -1.456489 -1.4708533 -2.1745512 -0.7240625 -3564.8819 0 1534000 -3564.8819 -3564.8819 0.17177675 -0.076140358 0.17692391 0.4145467 -3564.8819 0 1534100 -3564.8819 -3564.8819 0.0016900603 0.022434564 -0.024140701 0.0067763189 -3564.8819 0 1534200 -3564.8819 -3564.8819 0.00023820103 0.0050983411 0.0071873513 -0.011571089 -3564.8819 0 1534300 -3564.8819 -3564.8819 1.6310049e-07 1.5721847e-06 -2.6527176e-06 1.5698344e-06 -3564.8819 0 1534400 -3564.8819 -3564.8819 4.0550418e-07 5.226358e-07 3.3461614e-07 3.5926059e-07 -3564.8819 0 1534457 -3564.8819 -3564.8819 1.6471943e-08 2.0074556e-08 2.1340586e-08 8.0006869e-09 -3564.8819 0 Loop time of 2.58275 on 1 procs for 990 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 = -3564.7091319 -3564.88188017 -3564.88188017 Force two-norm initial, final = 32.2191 4.14227e-11 Force max component initial, final = 30.5813 2.25783e-11 Final line search alpha, max atom move = 1 2.25783e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8823 | 1.8823 | 1.8823 | 0.0 | 72.88 Neigh | 0.37883 | 0.37883 | 0.37883 | 0.0 | 14.67 Comm | 0.075482 | 0.075482 | 0.075482 | 0.0 | 2.92 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.05 Other | | 0.2447 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1534457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534457 -3562.762 -3562.762 9908.2775 -3304.9681 3093.8107 29935.99 -3562.762 0 1534500 -3562.9325 -3562.9325 -577.81249 -3176.5805 2285.1554 -842.01241 -3562.9325 0 1534600 -3562.9448 -3562.9448 25.028611 -81.172619 -241.8889 398.14736 -3562.9448 0 1534700 -3562.9453 -3562.9453 -69.363904 12.22931 -112.29059 -108.03043 -3562.9453 0 1534800 -3562.9453 -3562.9453 3.0227189 1.7787343 2.2995889 4.9898336 -3562.9453 0 1534900 -3562.9453 -3562.9453 -6.188834 -12.483442 5.4664831 -11.549543 -3562.9453 0 1535000 -3562.9453 -3562.9453 0.47699066 0.63772438 0.49242139 0.3008262 -3562.9453 0 1535100 -3562.9453 -3562.9453 -0.12787496 -0.047978456 -0.040573471 -0.29507296 -3562.9453 0 1535200 -3562.9453 -3562.9453 -0.02954922 -0.014496072 -0.10091418 0.026762592 -3562.9453 0 1535300 -3562.9453 -3562.9453 -0.01017028 0.0090299322 -0.034974595 -0.0045661763 -3562.9453 0 1535400 -3562.9453 -3562.9453 -0.00029199817 -0.00011962447 -0.00084469328 8.8323221e-05 -3562.9453 0 1535500 -3562.9453 -3562.9453 -3.0333196e-05 2.27689e-05 -0.00010787018 -5.8983029e-06 -3562.9453 0 1535600 -3562.9453 -3562.9453 1.5781995e-07 1.3421224e-07 7.8917079e-08 2.6033053e-07 -3562.9453 0 1535629 -3562.9453 -3562.9453 -6.6335523e-08 -7.7871162e-08 -2.9931519e-08 -9.1203888e-08 -3562.9453 0 Loop time of 3.26564 on 1 procs for 1172 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 = -3562.76203128 -3562.94534538 -3562.94534538 Force two-norm initial, final = 33.3858 1.44904e-10 Force max component initial, final = 31.6746 9.64953e-11 Final line search alpha, max atom move = 1 9.64953e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1935 | 2.1935 | 2.1935 | 0.0 | 67.17 Neigh | 0.65373 | 0.65373 | 0.65373 | 0.0 | 20.02 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 3.23 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.04 Other | | 0.3115 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 285 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 : 1535629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535629 -3560.9688 -3560.9688 9589.1066 -2964.2664 2836.2961 28895.29 -3560.9688 0 1535700 -3561.1317 -3561.1317 111.02319 41.812638 42.949144 248.3078 -3561.1317 0 1535800 -3561.134 -3561.134 -65.872597 -128.20253 32.202606 -101.61787 -3561.134 0 1535900 -3561.1341 -3561.1341 13.380772 -7.5191766 -2.6791758 50.340669 -3561.1341 0 1536000 -3561.1341 -3561.1341 -0.63667769 -0.32541501 -1.1133248 -0.47129329 -3561.1341 0 1536100 -3561.1341 -3561.1341 -0.44858365 -3.1405388 -0.78660791 2.5813958 -3561.1341 0 1536200 -3561.1341 -3561.1341 0.22256383 0.89092386 0.2770019 -0.50023428 -3561.1341 0 1536223 -3561.1341 -3561.1341 -0.19798344 -0.090765127 -0.25213215 -0.25105305 -3561.1341 0 Loop time of 1.51357 on 1 procs for 594 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 = -3560.96876996 -3561.1340721 -3561.1340721 Force two-norm initial, final = 32.1375 0.000405545 Force max component initial, final = 30.586 0.000266979 Final line search alpha, max atom move = 1 0.000266979 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 73.41 Neigh | 0.2547 | 0.2547 | 0.2547 | 0.0 | 16.83 Comm | 0.048807 | 0.048807 | 0.048807 | 0.0 | 3.22 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.0982 | | | 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: 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 = 237 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536223 -3559.4083 -3559.4083 8376.2247 -2799.1483 2450.2059 25477.617 -3559.4083 0 1536300 -3559.5359 -3559.5359 1505.377 2083.6184 677.55655 1754.956 -3559.5359 0 1536400 -3559.5383 -3559.5383 -73.449394 -193.30071 43.557781 -70.60525 -3559.5383 0 1536500 -3559.5384 -3559.5384 11.121387 -12.885376 -41.491976 87.741515 -3559.5384 0 1536600 -3559.5384 -3559.5384 -2.0766667 2.1584839 -9.3775775 0.98909351 -3559.5384 0 1536700 -3559.5384 -3559.5384 -0.63965019 -0.83028568 -0.34545583 -0.74320908 -3559.5384 0 1536800 -3559.5384 -3559.5384 1.1493347 0.65646245 1.2221723 1.5693693 -3559.5384 0 1536900 -3559.5384 -3559.5384 0.0041182284 0.012730161 3.610033e-05 -0.00041157636 -3559.5384 0 1537000 -3559.5384 -3559.5384 1.3459358e-06 5.1484064e-06 2.8977667e-06 -4.0083657e-06 -3559.5384 0 1537058 -3559.5384 -3559.5384 -9.5373304e-08 -9.0907386e-08 -1.2878441e-07 -6.6428118e-08 -3559.5384 0 Loop time of 3.04526 on 1 procs for 835 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 = -3559.40827916 -3559.53836769 -3559.53836769 Force two-norm initial, final = 28.3584 3.65786e-10 Force max component initial, final = 26.9793 1.36419e-10 Final line search alpha, max atom move = 1 1.36419e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0786 | 2.0786 | 2.0786 | 0.0 | 68.26 Neigh | 0.58039 | 0.58039 | 0.58039 | 0.0 | 19.06 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 3.86 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.2674 | | | 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 = 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 : 1537058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537058 -3558.11 -3558.11 7037.1678 -2375.3917 1997.1983 21489.697 -3558.11 0 1537100 -3558.1986 -3558.1986 -1022.6208 -583.92337 -608.24204 -1875.6971 -3558.1986 0 1537200 -3558.2027 -3558.2027 -60.44206 -155.7742 -71.963268 46.411283 -3558.2027 0 1537300 -3558.2027 -3558.2027 12.116598 6.025604 9.9102181 20.413973 -3558.2027 0 1537400 -3558.2027 -3558.2027 -6.650542 -12.127056 -20.952855 13.128286 -3558.2027 0 1537500 -3558.2027 -3558.2027 -0.47382175 -0.051452412 -2.59925 1.2292372 -3558.2027 0 1537600 -3558.2027 -3558.2027 -0.06760737 0.60526907 -2.2633947 1.4553035 -3558.2027 0 1537700 -3558.2027 -3558.2027 -0.11554993 0.034014479 0.025110432 -0.4057747 -3558.2027 0 1537800 -3558.2027 -3558.2027 0.0095591536 0.011239739 0.0061328298 0.011304892 -3558.2027 0 1537900 -3558.2027 -3558.2027 2.6746965e-06 4.1994677e-06 1.1307314e-07 3.7115486e-06 -3558.2027 0 1537948 -3558.2027 -3558.2027 1.2253753e-06 5.9650558e-07 1.3952055e-06 1.6844149e-06 -3558.2027 0 Loop time of 3.15829 on 1 procs for 890 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 = -3558.10995957 -3558.20274939 -3558.20274939 Force two-norm initial, final = 23.9035 6.28777e-09 Force max component initial, final = 22.7647 1.78433e-09 Final line search alpha, max atom move = 1 1.78433e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1678 | 2.1678 | 2.1678 | 0.0 | 68.64 Neigh | 0.52473 | 0.52473 | 0.52473 | 0.0 | 16.61 Comm | 0.14421 | 0.14421 | 0.14421 | 0.0 | 4.57 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.013351 | 0.013351 | 0.013351 | 0.0 | 0.42 Other | | 0.308 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 255 Dangerous builds = 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 : 1537948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537948 -3557.0861 -3557.0861 5560.7159 -1919.1291 1569.594 17031.683 -3557.0861 0 1538000 -3557.1431 -3557.1431 453.61965 995.58244 367.78281 -2.5063011 -3557.1431 0 1538100 -3557.145 -3557.145 -84.532656 -52.974083 -107.21465 -93.409237 -3557.145 0 1538200 -3557.145 -3557.145 12.592936 25.186978 -15.896659 28.488491 -3557.145 0 1538300 -3557.145 -3557.145 -1.3057282 -0.59588259 -2.1937081 -1.127594 -3557.145 0 1538400 -3557.145 -3557.145 -0.42632836 -0.29384439 0.19613833 -1.181279 -3557.145 0 1538500 -3557.145 -3557.145 -0.01423464 -0.039565847 -0.042800656 0.039662582 -3557.145 0 1538600 -3557.145 -3557.145 -0.038141454 -0.026260341 -0.049347416 -0.038816605 -3557.145 0 1538700 -3557.145 -3557.145 0.015961023 0.018475621 -0.0063535732 0.03576102 -3557.145 0 1538800 -3557.145 -3557.145 0.0019624674 0.0012595213 0.0023099481 0.002317933 -3557.145 0 1538900 -3557.145 -3557.145 3.1493952e-05 0.00011621886 -3.6796818e-07 -2.136904e-05 -3557.145 0 1539000 -3557.145 -3557.145 -2.1511197e-06 -4.0242869e-06 -1.122518e-06 -1.3065543e-06 -3557.145 0 1539013 -3557.145 -3557.145 1.9696853e-08 -3.8336889e-08 5.18456e-09 9.2242887e-08 -3557.145 0 Loop time of 3.09646 on 1 procs for 1065 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.08608143 -3557.145031 -3557.145031 Force two-norm initial, final = 18.9437 3.10074e-10 Force max component initial, final = 18.0479 9.77459e-11 Final line search alpha, max atom move = 1 9.77459e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2534 | 2.2534 | 2.2534 | 0.0 | 72.77 Neigh | 0.40024 | 0.40024 | 0.40024 | 0.0 | 12.93 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 4.17 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.04 Other | | 0.3121 | | | 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: 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 = 261 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 : 1539013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539013 -3556.3377 -3556.3377 4032.1103 -1576.7787 1121.9525 12551.157 -3556.3377 0 1539100 -3556.369 -3556.369 119.24137 247.78474 253.93946 -144.00008 -3556.369 0 1539200 -3556.3697 -3556.3697 -6.3567401 -8.5424545 -23.014901 12.487135 -3556.3697 0 1539300 -3556.3697 -3556.3697 -0.59064746 -4.5696732 4.5024829 -1.7047522 -3556.3697 0 1539400 -3556.3697 -3556.3697 -1.9267443 -3.7320563 -7.3103247 5.2621481 -3556.3697 0 1539500 -3556.3697 -3556.3697 1.5191026 1.0485851 1.8113046 1.6974181 -3556.3697 0 1539595 -3556.3697 -3556.3697 0.38574918 0.85124265 0.19392385 0.11208105 -3556.3697 0 Loop time of 2.23538 on 1 procs for 582 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 = -3556.33773881 -3556.3696933 -3556.3696933 Force two-norm initial, final = 13.9663 0.0010049 Force max component initial, final = 13.3035 0.000902463 Final line search alpha, max atom move = 1 0.000902463 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 68.08 Neigh | 0.44035 | 0.44035 | 0.44035 | 0.0 | 19.70 Comm | 0.089218 | 0.089218 | 0.089218 | 0.0 | 3.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.03 Other | | 0.1831 | | | 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: 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 = 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 : 1539595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539595 -3555.8644 -3555.8644 2599.3124 -953.52683 758.65354 7992.8105 -3555.8644 0 1539600 -3555.872 -3555.872 -6374.3812 -6582.154 -4885.7591 -7655.2305 -3555.872 0 1539700 -3555.8774 -3555.8774 35.323772 19.359865 -20.59548 107.20693 -3555.8774 0 1539800 -3555.8775 -3555.8775 2.378549 -5.3093622 2.3562687 10.08874 -3555.8775 0 1539900 -3555.8775 -3555.8775 1.7677196 2.213751 1.1564762 1.9329315 -3555.8775 0 1540000 -3555.8775 -3555.8775 0.54620545 2.5505632 1.0971267 -2.0090736 -3555.8775 0 1540100 -3555.8775 -3555.8775 -0.33756938 -0.080078359 -0.227873 -0.7047568 -3555.8775 0 1540181 -3555.8775 -3555.8775 0.067106992 0.29573625 -0.1492363 0.054821018 -3555.8775 0 Loop time of 1.70971 on 1 procs for 586 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 = -3555.86440943 -3555.87748997 -3555.87748997 Force two-norm initial, final = 8.88719 0.000366253 Force max component initial, final = 8.47354 0.000313567 Final line search alpha, max atom move = 1 0.000313567 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 63.63 Neigh | 0.33272 | 0.33272 | 0.33272 | 0.0 | 19.46 Comm | 0.089651 | 0.089651 | 0.089651 | 0.0 | 5.24 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.04 Other | | 0.1986 | | | 11.61 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: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 142 Dangerous builds = 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 : 1540181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540181 -3555.6621 -3555.6621 1201.4069 -225.68643 370.5586 3459.3485 -3555.6621 0 1540200 -3555.6642 -3555.6642 -84.976449 6.9020209 -229.47644 -32.354924 -3555.6642 0 1540300 -3555.6646 -3555.6646 -74.256396 -69.629249 -147.54116 -5.5987808 -3555.6646 0 1540400 -3555.6646 -3555.6646 -14.338498 -1.0897904 -27.772437 -14.153268 -3555.6646 0 1540500 -3555.6646 -3555.6646 1.2370783 5.3140592 -0.80218105 -0.80064325 -3555.6646 0 1540600 -3555.6646 -3555.6646 -0.16114959 -0.090645844 -0.20184742 -0.1909555 -3555.6646 0 1540700 -3555.6646 -3555.6646 0.023939552 -0.047985754 0.041678655 0.078125757 -3555.6646 0 1540800 -3555.6646 -3555.6646 0.0063596116 0.004509749 0.0077837484 0.0067853376 -3555.6646 0 1540900 -3555.6646 -3555.6646 -1.5186997e-05 9.8876973e-05 -7.9017941e-06 -0.00013653617 -3555.6646 0 1541000 -3555.6646 -3555.6646 -1.421936e-07 -1.5231982e-08 -3.8055145e-07 -3.0797375e-08 -3555.6646 0 1541066 -3555.6646 -3555.6646 1.1549533e-08 8.4970841e-08 1.1016909e-08 -6.133915e-08 -3555.6646 0 Loop time of 2.35249 on 1 procs for 885 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 = -3555.66209078 -3555.66458181 -3555.66458181 Force two-norm initial, final = 3.83257 1.45476e-10 Force max component initial, final = 3.66787 9.00982e-11 Final line search alpha, max atom move = 1 9.00982e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 72.11 Neigh | 0.29042 | 0.29042 | 0.29042 | 0.0 | 12.35 Comm | 0.10238 | 0.10238 | 0.10238 | 0.0 | 4.35 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.013302 | 0.013302 | 0.013302 | 0.0 | 0.57 Other | | 0.2498 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541066 -3555.7303 -3555.7303 -406.03422 20.610977 -116.46959 -1122.2441 -3555.7303 0 1541100 -3555.7306 -3555.7306 16.059987 20.164545 7.1680441 20.847371 -3555.7306 0 1541200 -3555.7306 -3555.7306 12.541147 14.81059 -12.25426 35.067111 -3555.7306 0 1541300 -3555.7306 -3555.7306 0.30196412 -0.6237492 0.44354216 1.0860994 -3555.7306 0 1541400 -3555.7306 -3555.7306 0.045078356 -0.036978085 0.06702851 0.10518464 -3555.7306 0 1541500 -3555.7306 -3555.7306 -0.0016209643 0.00025367659 -0.0095852642 0.0044686949 -3555.7306 0 1541600 -3555.7306 -3555.7306 -1.5279665e-05 -3.4212215e-05 -1.2143196e-05 5.1641549e-07 -3555.7306 0 1541700 -3555.7306 -3555.7306 -4.2956038e-07 -4.595157e-07 1.8121113e-06 -2.6412768e-06 -3555.7306 0 1541800 -3555.7306 -3555.7306 -8.8005405e-08 -4.8449307e-07 -6.469097e-07 8.6738656e-07 -3555.7306 0 1541836 -3555.7306 -3555.7306 1.2530487e-08 5.1799711e-08 3.3145991e-08 -4.7354241e-08 -3555.7306 0 Loop time of 2.23694 on 1 procs for 770 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 = -3555.73033594 -3555.73057011 -3555.73057011 Force two-norm initial, final = 1.23328 1.10987e-10 Force max component initial, final = 1.18996 5.49243e-11 Final line search alpha, max atom move = 1 5.49243e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 74.62 Neigh | 0.2315 | 0.2315 | 0.2315 | 0.0 | 10.35 Comm | 0.092753 | 0.092753 | 0.092753 | 0.0 | 4.15 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.2423 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 106 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 : 1541836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541836 -3556.0692 -3556.0692 -1648.682 750.99731 -461.44363 -5235.5996 -3556.0692 0 1541900 -3556.0749 -3556.0749 -460.17458 -369.41293 -346.57704 -664.53377 -3556.0749 0 1542000 -3556.0752 -3556.0752 -18.649292 -18.691169 -10.86253 -26.394176 -3556.0752 0 1542100 -3556.0752 -3556.0752 0.31849077 -1.7893043 -0.28167135 3.026448 -3556.0752 0 1542200 -3556.0752 -3556.0752 -0.18197372 1.1380219 2.0335667 -3.7175097 -3556.0752 0 1542300 -3556.0752 -3556.0752 0.021826196 -0.1813972 -0.22826774 0.47514353 -3556.0752 0 1542384 -3556.0752 -3556.0752 0.093715819 0.42989629 0.14450382 -0.29325266 -3556.0752 0 Loop time of 2.07018 on 1 procs for 548 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 = -3556.06918194 -3556.07522365 -3556.07522365 Force two-norm initial, final = 5.84065 0.000629883 Force max component initial, final = 5.55141 0.000455784 Final line search alpha, max atom move = 1 0.000455784 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 65.78 Neigh | 0.42248 | 0.42248 | 0.42248 | 0.0 | 20.41 Comm | 0.074301 | 0.074301 | 0.074301 | 0.0 | 3.59 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.04 Other | | 0.2106 | | | 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: 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 = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542384 -3556.6805 -3556.6805 -3099.3888 1145.2607 -921.91417 -9521.5131 -3556.6805 0 1542400 -3556.6969 -3556.6969 982.71636 1210.7704 1114.4082 622.97048 -3556.6969 0 1542500 -3556.7003 -3556.7003 -22.994943 -51.737985 -38.185726 20.938883 -3556.7003 0 1542600 -3556.7005 -3556.7005 -9.5373613 -71.414495 6.9183076 35.884104 -3556.7005 0 1542700 -3556.7005 -3556.7005 -2.2872248 1.779172 -10.203279 1.5624328 -3556.7005 0 1542800 -3556.7005 -3556.7005 -0.97364869 -1.5944786 0.65002966 -1.9764971 -3556.7005 0 1542900 -3556.7005 -3556.7005 -1.5394211 -1.3414716 -2.465844 -0.81094756 -3556.7005 0 1543000 -3556.7005 -3556.7005 -0.0078822166 -0.0082715082 -0.0083649156 -0.0070102259 -3556.7005 0 1543100 -3556.7005 -3556.7005 2.9796069e-06 7.3593543e-06 8.6180862e-08 1.4932854e-06 -3556.7005 0 1543200 -3556.7005 -3556.7005 9.1180531e-07 2.0171638e-06 -8.7674841e-07 1.5950005e-06 -3556.7005 0 1543211 -3556.7005 -3556.7005 -3.7170234e-07 -4.3300799e-07 -1.6802688e-07 -5.1407214e-07 -3556.7005 0 Loop time of 2.03516 on 1 procs for 827 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 = -3556.68053868 -3556.70047725 -3556.70047725 Force two-norm initial, final = 10.5894 7.38063e-10 Force max component initial, final = 10.095 5.45037e-10 Final line search alpha, max atom move = 1 5.45037e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 67.36 Neigh | 0.33013 | 0.33013 | 0.33013 | 0.0 | 16.22 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 5.90 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.06 Other | | 0.2125 | | | 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: 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 = 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 : 1543211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543211 -3557.5661 -3557.5661 -4397.7215 1535.577 -1212.9 -13515.841 -3557.5661 0 1543300 -3557.6069 -3557.6069 -92.537336 -122.51076 -14.77153 -140.32972 -3557.6069 0 1543400 -3557.6074 -3557.6074 -8.9756362 -31.336992 22.295826 -17.885742 -3557.6074 0 1543500 -3557.6074 -3557.6074 -11.043135 -12.669141 -7.7509242 -12.70934 -3557.6074 0 1543600 -3557.6074 -3557.6074 -2.8438078 -6.0497115 1.3201361 -3.801848 -3557.6074 0 1543700 -3557.6074 -3557.6074 0.32265449 0.67031817 0.23829502 0.059350273 -3557.6074 0 1543800 -3557.6074 -3557.6074 0.38335754 0.72432609 -0.065662813 0.49140935 -3557.6074 0 1543900 -3557.6074 -3557.6074 -0.83276823 0.29912178 -0.80517289 -1.9922536 -3557.6074 0 1544000 -3557.6074 -3557.6074 1.0635189 1.0947597 0.45261881 1.6431783 -3557.6074 0 1544100 -3557.6074 -3557.6074 -0.01706895 -0.04317284 -0.043786592 0.03575258 -3557.6074 0 1544141 -3557.6074 -3557.6074 0.057217343 0.091459895 0.04369616 0.036495972 -3557.6074 0 Loop time of 2.04683 on 1 procs for 930 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 = -3557.56613267 -3557.60740458 -3557.60740458 Force two-norm initial, final = 15.0167 0.000120588 Force max component initial, final = 14.3277 9.69287e-05 Final line search alpha, max atom move = 1 9.69287e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4346 | 1.4346 | 1.4346 | 0.0 | 70.09 Neigh | 0.31811 | 0.31811 | 0.31811 | 0.0 | 15.54 Comm | 0.092168 | 0.092168 | 0.092168 | 0.0 | 4.50 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.07 Other | | 0.2002 | | | 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: 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 = 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 : 1544141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544141 -3558.7275 -3558.7275 -5639.8171 1814.4461 -1569.8293 -17164.068 -3558.7275 0 1544200 -3558.7928 -3558.7928 916.68563 728.70622 316.52152 1704.8292 -3558.7928 0 1544300 -3558.7958 -3558.7958 -216.41077 -284.17867 -466.78115 101.7275 -3558.7958 0 1544400 -3558.796 -3558.796 -158.01592 -84.14558 -165.27384 -224.62833 -3558.796 0 1544500 -3558.796 -3558.796 -5.6591243 -0.71872684 -14.049212 -2.2094341 -3558.796 0 1544560 -3558.796 -3558.796 0.030831768 1.0584212 -0.43014336 -0.53578255 -3558.796 0 Loop time of 1.14437 on 1 procs for 419 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 = -3558.72751324 -3558.79601118 -3558.79601118 Force two-norm initial, final = 19.0713 0.00158453 Force max component initial, final = 18.1909 0.00112137 Final line search alpha, max atom move = 1 0.00112137 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67494 | 0.67494 | 0.67494 | 0.0 | 58.98 Neigh | 0.31237 | 0.31237 | 0.31237 | 0.0 | 27.30 Comm | 0.062955 | 0.062955 | 0.062955 | 0.0 | 5.50 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Other | | 0.09328 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 248 Dangerous builds = 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 : 1544560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544560 -3560.1569 -3560.1569 -6701.2434 2244.9086 -1872.4923 -20476.147 -3560.1569 0 1544600 -3560.2504 -3560.2504 453.52047 123.59094 1020.9618 216.00864 -3560.2504 0 1544700 -3560.257 -3560.257 -32.409272 9.5322907 -122.53588 15.775774 -3560.257 0 1544800 -3560.2572 -3560.2572 -41.817961 -89.501228 -21.426163 -14.526491 -3560.2572 0 1544900 -3560.2572 -3560.2572 8.3097478 -3.1798706 16.470228 11.638886 -3560.2572 0 1545000 -3560.2572 -3560.2572 2.6527284 0.5868975 7.8894682 -0.51818054 -3560.2572 0 1545057 -3560.2572 -3560.2572 -0.6032073 -0.54865152 -0.92910315 -0.33186722 -3560.2572 0 Loop time of 1.29613 on 1 procs for 497 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 = -3560.15689256 -3560.25721599 -3560.25721599 Force two-norm initial, final = 22.772 0.00143953 Force max component initial, final = 21.6949 0.000984106 Final line search alpha, max atom move = 1 0.000984106 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80414 | 0.80414 | 0.80414 | 0.0 | 62.04 Neigh | 0.33341 | 0.33341 | 0.33341 | 0.0 | 25.72 Comm | 0.065699 | 0.065699 | 0.065699 | 0.0 | 5.07 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.09192 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 246 Dangerous builds = 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 : 1545057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545057 -3561.8288 -3561.8288 -7614.7618 2486.6196 -2130.2798 -23200.625 -3561.8288 0 1545100 -3561.953 -3561.953 1380.432 338.57821 2293.4813 1509.2365 -3561.953 0 1545200 -3561.9607 -3561.9607 -76.126221 -31.726157 -152.2507 -44.401808 -3561.9607 0 1545300 -3561.9608 -3561.9608 -8.3929672 -7.3842418 -10.235444 -7.5592156 -3561.9608 0 1545400 -3561.9608 -3561.9608 -5.5293521 0.55358767 -15.87801 -1.263634 -3561.9608 0 1545500 -3561.9608 -3561.9608 -0.54873244 -0.26689356 2.0753275 -3.4546312 -3561.9608 0 1545600 -3561.9608 -3561.9608 0.023477854 0.81344482 3.6187898 -4.361801 -3561.9608 0 1545700 -3561.9608 -3561.9608 0.24223813 0.22138743 -0.0054776593 0.51080461 -3561.9608 0 1545800 -3561.9608 -3561.9608 0.11742644 0.09370291 0.27993908 -0.021362667 -3561.9608 0 1545858 -3561.9608 -3561.9608 0.18733226 0.22522933 0.03933683 0.29743061 -3561.9608 0 Loop time of 2.01032 on 1 procs for 801 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 = -3561.82883045 -3561.96076654 -3561.96076654 Force two-norm initial, final = 25.8104 0.000474493 Force max component initial, final = 24.5731 0.000315036 Final line search alpha, max atom move = 1 0.000315036 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 62.63 Neigh | 0.43613 | 0.43613 | 0.43613 | 0.0 | 21.69 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 5.71 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.07 Other | | 0.1989 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 300 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 : 1545858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545858 -3563.6872 -3563.6872 -8412.8487 2536.8177 -2391.5973 -25383.767 -3563.6872 0 1545900 -3563.8385 -3563.8385 -317.44452 -414.18882 -403.18842 -134.95632 -3563.8385 0 1546000 -3563.845 -3563.845 51.323229 287.76733 -199.35711 65.559465 -3563.845 0 1546100 -3563.8451 -3563.8451 7.932692 49.32643 20.793115 -46.321469 -3563.8451 0 1546200 -3563.8451 -3563.8451 -4.2355934 -4.0115821 4.3404883 -13.035686 -3563.8451 0 1546300 -3563.8451 -3563.8451 -1.564594 4.5635722 -6.9447465 -2.3126076 -3563.8451 0 1546400 -3563.8451 -3563.8451 -0.22760469 -0.21867825 -0.28033717 -0.18379867 -3563.8451 0 1546500 -3563.8451 -3563.8451 0.17390175 0.11507372 0.34460134 0.062030185 -3563.8451 0 1546600 -3563.8451 -3563.8451 0.0014373022 0.038297448 -0.0064169503 -0.027568591 -3563.8451 0 1546700 -3563.8451 -3563.8451 0.001510066 0.0014477288 0.00027933414 0.0028031352 -3563.8451 0 1546764 -3563.8451 -3563.8451 0.00031909605 0.0011701104 -0.0031107817 0.0028979595 -3563.8451 0 Loop time of 2.97294 on 1 procs for 906 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 = -3563.68716067 -3563.84508084 -3563.84508084 Force two-norm initial, final = 28.2083 4.81178e-06 Force max component initial, final = 26.8751 3.29238e-06 Final line search alpha, max atom move = 1 3.29238e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0516 | 2.0516 | 2.0516 | 0.0 | 69.01 Neigh | 0.4379 | 0.4379 | 0.4379 | 0.0 | 14.73 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 4.17 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Modify | 0.013956 | 0.013956 | 0.013956 | 0.0 | 0.47 Other | | 0.345 | | | 11.60 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: 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 = 326 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 : 1546764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546764 -3565.6238 -3565.6238 -8590.3201 2437.8347 -2681.7793 -25527.016 -3565.6238 0 1546800 -3565.7773 -3565.7773 511.52687 698.90853 411.09114 424.58095 -3565.7773 0 1546900 -3565.7872 -3565.7872 119.59375 594.37488 -132.12813 -103.46549 -3565.7872 0 1547000 -3565.7877 -3565.7877 -14.337428 71.32104 -70.254314 -44.07901 -3565.7877 0 1547100 -3565.7877 -3565.7877 -126.21991 -129.3976 -112.17594 -137.08619 -3565.7877 0 1547200 -3565.7877 -3565.7877 1.4514919 0.50771076 -15.023436 18.870201 -3565.7877 0 1547300 -3565.7877 -3565.7877 0.1722876 -0.048477453 0.35099315 0.21434712 -3565.7877 0 1547400 -3565.7877 -3565.7877 -0.10580707 -0.3675058 0.23112343 -0.18103886 -3565.7877 0 1547500 -3565.7877 -3565.7877 -0.0097929 -0.0029898101 -0.016441907 -0.0099469828 -3565.7877 0 1547600 -3565.7877 -3565.7877 -5.561176e-06 1.0077357e-05 -4.1930084e-05 1.5169199e-05 -3565.7877 0 1547653 -3565.7877 -3565.7877 -1.5043533e-07 -4.9160321e-07 2.1519709e-07 -1.7489986e-07 -3565.7877 0 Loop time of 3.1744 on 1 procs for 889 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 = -3565.62375006 -3565.78770856 -3565.78770856 Force two-norm initial, final = 28.4082 7.99641e-10 Force max component initial, final = 27.0156 5.19988e-10 Final line search alpha, max atom move = 1 5.19988e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1448 | 2.1448 | 2.1448 | 0.0 | 67.56 Neigh | 0.54964 | 0.54964 | 0.54964 | 0.0 | 17.31 Comm | 0.209 | 0.209 | 0.209 | 0.0 | 6.58 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Modify | 0.017267 | 0.017267 | 0.017267 | 0.0 | 0.54 Other | | 0.2533 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 291 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 : 1547653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547653 -3567.4453 -3567.4453 -7862.8949 2286.4005 -2630.6793 -23244.406 -3567.4453 0 1547700 -3567.5755 -3567.5755 -849.80365 -1186.4466 -1089.2227 -273.74157 -3567.5755 0 1547800 -3567.5834 -3567.5834 -39.415738 -103.22909 -12.729684 -2.2884399 -3567.5834 0 1547900 -3567.5834 -3567.5834 21.208925 -1.4827034 10.347293 54.762184 -3567.5834 0 1548000 -3567.5834 -3567.5834 -24.705504 -5.4531196 -60.504453 -8.1589389 -3567.5834 0 1548100 -3567.5834 -3567.5834 0.79881596 1.3214139 -0.083270697 1.1583047 -3567.5834 0 1548200 -3567.5834 -3567.5834 0.31707254 0.13312439 0.75966863 0.058424592 -3567.5834 0 1548300 -3567.5834 -3567.5834 0.63161835 -0.34016062 1.8580676 0.37694804 -3567.5834 0 1548400 -3567.5834 -3567.5834 0.46142215 0.21480979 0.31892057 0.85053609 -3567.5834 0 1548500 -3567.5834 -3567.5834 0.20773198 0.012605245 0.4001744 0.21041628 -3567.5834 0 1548600 -3567.5834 -3567.5834 0.066527124 0.16659936 -0.01956648 0.052548494 -3567.5834 0 1548683 -3567.5834 -3567.5834 -0.016512119 -0.0072152648 -0.044296243 0.0019751502 -3567.5834 0 Loop time of 2.33299 on 1 procs for 1030 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 = -3567.44526882 -3567.58339706 -3567.58339706 Force two-norm initial, final = 25.9172 7.02568e-05 Force max component initial, final = 24.5898 4.68466e-05 Final line search alpha, max atom move = 1 4.68466e-05 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6526 | 1.6526 | 1.6526 | 0.0 | 70.83 Neigh | 0.38967 | 0.38967 | 0.38967 | 0.0 | 16.70 Comm | 0.087676 | 0.087676 | 0.087676 | 0.0 | 3.76 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.02 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.07 Other | | 0.2009 | | | 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: 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 = 294 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 : 1548683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548683 -3568.8671 -3568.8671 -5971.3944 1905.4414 -2221.686 -17597.939 -3568.8671 0 1548700 -3568.9358 -3568.9358 16.88683 -276.89043 -802.07321 1129.6241 -3568.9358 0 1548800 -3568.9464 -3568.9464 26.645293 150.57894 -502.22765 431.58459 -3568.9464 0 1548900 -3568.9465 -3568.9465 -49.933427 -181.65449 -26.986126 58.840339 -3568.9465 0 1549000 -3568.9465 -3568.9465 -19.489887 -35.924567 -2.4120135 -20.133081 -3568.9465 0 1549100 -3568.9465 -3568.9465 5.4204246 -53.035588 11.675364 57.621498 -3568.9465 0 1549197 -3568.9465 -3568.9465 -0.56080242 -0.20397555 -0.74304827 -0.73538345 -3568.9465 0 Loop time of 1.63352 on 1 procs for 514 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 = -3568.86710104 -3568.94653281 -3568.94653281 Force two-norm initial, final = 19.6863 0.00146179 Force max component initial, final = 18.6097 0.000785618 Final line search alpha, max atom move = 1 0.000785618 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98995 | 0.98995 | 0.98995 | 0.0 | 60.60 Neigh | 0.44564 | 0.44564 | 0.44564 | 0.0 | 27.28 Comm | 0.085408 | 0.085408 | 0.085408 | 0.0 | 5.23 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.1115 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 256 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 : 1549197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549197 -3569.5541 -3569.5541 -2810.7783 1289.6737 -1408.1332 -8313.8755 -3569.5541 0 1549200 -3569.5566 -3569.5566 960.57097 -6527.0776 1555.2687 7853.5217 -3569.5566 0 1549300 -3569.5711 -3569.5711 -29.884616 -36.38671 -42.964437 -10.302702 -3569.5711 0 1549400 -3569.5713 -3569.5713 -22.730289 -14.069796 1.0540703 -55.17514 -3569.5713 0 1549500 -3569.5713 -3569.5713 -0.23386594 -0.43383075 -0.43628111 0.16851404 -3569.5713 0 1549600 -3569.5713 -3569.5713 2.7911542 -2.4149566 7.6863803 3.102039 -3569.5713 0 1549700 -3569.5713 -3569.5713 0.049298482 0.0037174299 0.1344866 0.0096914126 -3569.5713 0 1549800 -3569.5713 -3569.5713 -0.0025641486 -0.013393632 0.019300102 -0.013598915 -3569.5713 0 1549900 -3569.5713 -3569.5713 0.002887003 0.002093476 0.0040155399 0.0025519929 -3569.5713 0 1550000 -3569.5713 -3569.5713 9.556103e-07 -4.179379e-05 4.7767854e-05 -3.1072332e-06 -3569.5713 0 1550070 -3569.5713 -3569.5713 6.8092732e-08 8.6854309e-08 2.5248113e-08 9.2175775e-08 -3569.5713 0 Loop time of 2.44358 on 1 procs for 873 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 = -3569.55408936 -3569.57131856 -3569.57131856 Force two-norm initial, final = 9.40416 2.71792e-10 Force max component initial, final = 8.78955 9.74529e-11 Final line search alpha, max atom move = 1 9.74529e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 78.20 Neigh | 0.17973 | 0.17973 | 0.17973 | 0.0 | 7.36 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 6.45 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.02 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.06 Other | | 0.1934 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1550070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550070 -3569.2731 -3569.2731 1389.0797 519.79412 -306.8082 3954.2531 -3569.2731 0 1550100 -3569.2764 -3569.2764 -415.27425 -204.06396 -156.00338 -885.75542 -3569.2764 0 1550200 -3569.2768 -3569.2768 -5.5087298 -9.2512674 -5.0579371 -2.216985 -3569.2768 0 1550300 -3569.2768 -3569.2768 3.0526637 26.946875 -6.0145694 -11.774315 -3569.2768 0 1550400 -3569.2768 -3569.2768 0.74059514 0.54628027 0.93288683 0.74261832 -3569.2768 0 1550500 -3569.2768 -3569.2768 -0.067352257 0.03579839 -0.34689822 0.10904306 -3569.2768 0 1550600 -3569.2768 -3569.2768 -0.016283549 0.055789319 0.010520327 -0.11516029 -3569.2768 0 1550700 -3569.2768 -3569.2768 -0.00087188558 -0.0015945404 -0.0007868395 -0.00023427681 -3569.2768 0 1550800 -3569.2768 -3569.2768 -4.7471635e-05 -3.7308435e-05 -5.7078196e-05 -4.8028274e-05 -3569.2768 0 1550864 -3569.2768 -3569.2768 -8.7977327e-07 -1.2122071e-06 -7.8274864e-07 -6.4436407e-07 -3569.2768 0 Loop time of 2.29313 on 1 procs for 794 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 = -3569.27313037 -3569.27680348 -3569.27680348 Force two-norm initial, final = 4.4141 1.68277e-09 Force max component initial, final = 4.18 1.28149e-09 Final line search alpha, max atom move = 1 1.28149e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.689 | 1.689 | 1.689 | 0.0 | 73.65 Neigh | 0.2156 | 0.2156 | 0.2156 | 0.0 | 9.40 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 5.90 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.02 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.06 Other | | 0.2515 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 136 Dangerous builds = 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 : 1550864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550864 -3568.0626 -3568.0626 5684.7173 -269.6762 886.51111 16437.317 -3568.0626 0 1550900 -3568.1194 -3568.1194 -208.99597 -134.54894 -278.88611 -213.55286 -3568.1194 0 1551000 -3568.1229 -3568.1229 -68.779795 -72.033715 -21.203969 -113.1017 -3568.1229 0 1551100 -3568.1229 -3568.1229 8.2031268 16.478138 1.0893153 7.0419269 -3568.1229 0 1551200 -3568.1229 -3568.1229 -13.130467 -18.233679 -3.4819743 -17.675746 -3568.1229 0 1551300 -3568.123 -3568.123 -0.43257397 1.2211848 -1.7128742 -0.80603244 -3568.123 0 1551400 -3568.123 -3568.123 0.039036972 0.010799073 -0.033854972 0.14016682 -3568.123 0 1551500 -3568.123 -3568.123 0.10744989 0.18463048 0.019610258 0.11810892 -3568.123 0 1551543 -3568.123 -3568.123 -0.02056142 0.013174365 -0.015611125 -0.059247501 -3568.123 0 Loop time of 2.39221 on 1 procs for 679 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 = -3568.06260195 -3568.12295047 -3568.12295047 Force two-norm initial, final = 18.1825 8.52892e-05 Force max component initial, final = 17.3767 6.263e-05 Final line search alpha, max atom move = 1 6.263e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5673 | 1.5673 | 1.5673 | 0.0 | 65.52 Neigh | 0.4518 | 0.4518 | 0.4518 | 0.0 | 18.89 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 4.75 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.04 Other | | 0.2581 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 222 Dangerous builds = 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 : 1551543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551543 -3566.226 -3566.226 8837.6691 -1396.4918 1782.9363 26126.563 -3566.226 0 1551600 -3566.3675 -3566.3675 -156.01731 -1078.9424 -694.08532 1304.9758 -3566.3675 0 1551700 -3566.3701 -3566.3701 -51.764598 -177.23223 -32.594572 54.53301 -3566.3701 0 1551800 -3566.3702 -3566.3702 9.4456549 17.485317 17.276954 -6.4253056 -3566.3702 0 1551900 -3566.3702 -3566.3702 2.9266999 4.9976846 4.9744209 -1.1920058 -3566.3702 0 1552000 -3566.3702 -3566.3702 0.13501776 2.4861813 -1.6956657 -0.38546237 -3566.3702 0 1552100 -3566.3702 -3566.3702 0.14052022 1.9052283 -1.1168711 -0.36679655 -3566.3702 0 1552200 -3566.3702 -3566.3702 -0.097220421 -1.2263973 0.79363618 0.14109987 -3566.3702 0 1552300 -3566.3702 -3566.3702 -0.18942817 -0.088765405 -0.30754294 -0.17197618 -3566.3702 0 1552400 -3566.3702 -3566.3702 0.01254175 0.0062115928 0.05615479 -0.024741133 -3566.3702 0 1552500 -3566.3702 -3566.3702 0.0017566706 0.0029889246 -0.0022791398 0.004560227 -3566.3702 0 1552600 -3566.3702 -3566.3702 1.1075832e-05 1.4534518e-05 9.5085246e-06 9.1844538e-06 -3566.3702 0 1552700 -3566.3702 -3566.3702 2.1701745e-08 1.8173289e-07 3.1690555e-09 -1.1979671e-07 -3566.3702 0 1552743 -3566.3702 -3566.3702 4.710202e-07 1.0682826e-07 6.8548467e-07 6.2074767e-07 -3566.3702 0 Loop time of 4.38081 on 1 procs for 1200 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 = -3566.22600624 -3566.3702447 -3566.3702447 Force two-norm initial, final = 28.9407 9.98552e-10 Force max component initial, final = 27.6258 7.2503e-10 Final line search alpha, max atom move = 1 7.2503e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0183 | 3.0183 | 3.0183 | 0.0 | 68.90 Neigh | 0.75918 | 0.75918 | 0.75918 | 0.0 | 17.33 Comm | 0.27523 | 0.27523 | 0.27523 | 0.0 | 6.28 Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Modify | 0.002193 | 0.002193 | 0.002193 | 0.0 | 0.05 Other | | 0.3253 | | | 7.42 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: 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 = 314 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 : 1552743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552743 -3564.1303 -3564.1303 10580.5 -1874.4879 2239.6264 31376.361 -3564.1303 0 1552800 -3564.3252 -3564.3252 -155.04325 -152.98811 43.128902 -355.27055 -3564.3252 0 1552900 -3564.3314 -3564.3314 -44.341338 -12.450925 -8.1363082 -112.43678 -3564.3314 0 1553000 -3564.3315 -3564.3315 -4.5824335 9.0383167 -28.130705 5.3450873 -3564.3315 0 1553100 -3564.3315 -3564.3315 -1.4080729 4.0707835 1.0741383 -9.3691406 -3564.3315 0 1553200 -3564.3315 -3564.3315 0.024886982 -0.28400015 -2.764166 3.1228271 -3564.3315 0 1553300 -3564.3315 -3564.3315 -0.16592975 -0.065700814 0.028883209 -0.46097165 -3564.3315 0 1553400 -3564.3315 -3564.3315 -0.047234136 0.028661177 -0.072948923 -0.097414662 -3564.3315 0 1553409 -3564.3315 -3564.3315 -0.030630886 0.051298162 -0.19553953 0.052348709 -3564.3315 0 Loop time of 2.30497 on 1 procs for 666 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 = -3564.1303313 -3564.33148502 -3564.33148502 Force two-norm initial, final = 34.7636 0.000238244 Force max component initial, final = 33.1884 0.000206906 Final line search alpha, max atom move = 1 0.000206906 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 62.40 Neigh | 0.49291 | 0.49291 | 0.49291 | 0.0 | 21.38 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 5.53 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.06 Other | | 0.2448 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 211 Dangerous builds = 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 : 1553409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553409 -3562.0457 -3562.0457 10857.196 -2424.5435 2371.5052 32624.627 -3562.0457 0 1553500 -3562.2568 -3562.2568 54.214781 -262.51628 -162.79187 587.9525 -3562.2568 0 1553600 -3562.2589 -3562.2589 -234.86042 -395.29168 -246.18812 -63.101472 -3562.2589 0 1553700 -3562.259 -3562.259 5.7408141 8.1272086 4.5907808 4.5044528 -3562.259 0 1553800 -3562.259 -3562.259 4.4885233 6.5739859 6.5219157 0.36966835 -3562.259 0 1553900 -3562.259 -3562.259 0.095953741 3.5744864 -5.8813358 2.5947106 -3562.259 0 1554000 -3562.259 -3562.259 -0.059092051 -0.076383547 -0.055981663 -0.044910943 -3562.259 0 1554100 -3562.259 -3562.259 0.23537378 0.44153204 -0.075238373 0.33982766 -3562.259 0 1554200 -3562.259 -3562.259 -0.002104197 0.0026627254 0.094127503 -0.10310282 -3562.259 0 1554300 -3562.259 -3562.259 -0.000303373 0.00012698118 -0.00067667071 -0.00036042946 -3562.259 0 1554400 -3562.259 -3562.259 -2.5957249e-05 6.2693334e-05 -0.00013551866 -5.0464152e-06 -3562.259 0 1554434 -3562.259 -3562.259 -1.1984344e-05 5.3813975e-06 1.9549279e-06 -4.3289359e-05 -3562.259 0 Loop time of 3.63481 on 1 procs for 1025 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 = -3562.04572552 -3562.25900078 -3562.25900078 Force two-norm initial, final = 36.1685 4.66829e-08 Force max component initial, final = 34.5234 4.58063e-08 Final line search alpha, max atom move = 1 4.58063e-08 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4717 | 2.4717 | 2.4717 | 0.0 | 68.00 Neigh | 0.72294 | 0.72294 | 0.72294 | 0.0 | 19.89 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 3.83 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.04 Other | | 0.2991 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 305 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554434 -3563.2968 -3563.2968 -5027.5575 -1054.7917 997.58618 -15025.467 -3563.2968 0 1554500 -3563.3489 -3563.3489 -852.29274 -857.9199 -650.53006 -1048.4283 -3563.3489 0 1554600 -3563.3504 -3563.3504 13.65809 -76.243422 141.34367 -24.125977 -3563.3504 0 1554700 -3563.3504 -3563.3504 6.4131688 9.4008121 3.1250609 6.7136334 -3563.3504 0 1554800 -3563.3505 -3563.3505 -2.0634349 -3.1745844 1.0388174 -4.0545377 -3563.3505 0 1554900 -3563.3505 -3563.3505 -0.23005805 -0.43186577 -0.072830271 -0.18547811 -3563.3505 0 1555000 -3563.3505 -3563.3505 -0.19710065 0.021389292 0.24960834 -0.86229959 -3563.3505 0 1555100 -3563.3505 -3563.3505 0.66883275 0.96066794 -0.023779916 1.0696102 -3563.3505 0 1555200 -3563.3505 -3563.3505 -0.14716281 -0.077531472 -0.20387583 -0.16008113 -3563.3505 0 1555300 -3563.3505 -3563.3505 -0.032456039 0.018365156 -0.051214547 -0.064518726 -3563.3505 0 1555400 -3563.3505 -3563.3505 -0.03759105 -0.0053389735 -0.051724377 -0.0557098 -3563.3505 0 1555500 -3563.3505 -3563.3505 0.0022736816 0.0014924557 0.0030701377 0.0022584514 -3563.3505 0 1555600 -3563.3505 -3563.3505 2.9808629e-05 2.7178607e-05 2.4430909e-05 3.781637e-05 -3563.3505 0 1555700 -3563.3505 -3563.3505 1.2718297e-07 1.9371133e-07 9.2605734e-08 9.5231853e-08 -3563.3505 0 1555701 -3563.3505 -3563.3505 -2.9905674e-08 -6.5451839e-08 -6.3057198e-08 3.8792016e-08 -3563.3505 0 Loop time of 3.94266 on 1 procs for 1267 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 = -3563.29675105 -3563.35045456 -3563.35045456 Force two-norm initial, final = 16.6386 1.5904e-10 Force max component initial, final = 15.9071 6.92763e-11 Final line search alpha, max atom move = 1 6.92763e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9144 | 2.9144 | 2.9144 | 0.0 | 73.92 Neigh | 0.54699 | 0.54699 | 0.54699 | 0.0 | 13.87 Comm | 0.16532 | 0.16532 | 0.16532 | 0.0 | 4.19 Output | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.01 Modify | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 0.05 Other | | 0.3135 | | | 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: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555701 -3561.259 -3561.259 9859.3033 -3155.0843 2726.0498 30006.944 -3561.259 0 1555800 -3561.4395 -3561.4395 -196.7563 -397.9011 40.570443 -232.93825 -3561.4395 0 1555900 -3561.4411 -3561.4411 17.06595 -13.811755 43.214615 21.794989 -3561.4411 0 1556000 -3561.4412 -3561.4412 -41.465828 -47.531295 -32.601994 -44.264196 -3561.4412 0 1556100 -3561.4412 -3561.4412 -0.765514 -0.61019909 -0.9570633 -0.72927961 -3561.4412 0 1556200 -3561.4412 -3561.4412 0.095342416 -0.18670944 0.12146242 0.35127427 -3561.4412 0 1556226 -3561.4412 -3561.4412 -0.11922993 -0.81946657 -0.17534001 0.63711678 -3561.4412 0 Loop time of 1.61454 on 1 procs for 525 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 = -3561.25897317 -3561.44116181 -3561.44116181 Force two-norm initial, final = 33.3976 0.00126428 Force max component initial, final = 31.76 0.0008678 Final line search alpha, max atom move = 1 0.0008678 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 62.89 Neigh | 0.38305 | 0.38305 | 0.38305 | 0.0 | 23.72 Comm | 0.089232 | 0.089232 | 0.089232 | 0.0 | 5.53 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.1258 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59697 ave 59697 max 59697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59697 Ave neighs/atom = 514.629 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 : 1556226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556226 -3559.5774 -3559.5774 8994.3953 -2849.2901 2424.8247 27407.651 -3559.5774 0 1556300 -3559.7238 -3559.7238 -417.75248 68.855203 -1256.3227 -65.789984 -3559.7238 0 1556400 -3559.7274 -3559.7274 -146.42468 -209.63534 -71.720676 -157.91804 -3559.7274 0 1556500 -3559.7275 -3559.7275 -11.007873 -8.1850592 -2.9062295 -21.932331 -3559.7275 0 1556600 -3559.7275 -3559.7275 -1.6674118 -1.4753602 2.7708466 -6.2977217 -3559.7275 0 1556700 -3559.7275 -3559.7275 1.4055029 -0.26411539 5.6969864 -1.2163623 -3559.7275 0 1556800 -3559.7275 -3559.7275 -0.17342178 -0.50549405 0.32614887 -0.34092014 -3559.7275 0 1556900 -3559.7275 -3559.7275 0.005272389 0.079856981 -0.13854597 0.074506153 -3559.7275 0 1557000 -3559.7275 -3559.7275 0.0040329767 -0.0032062338 0.052861594 -0.03755643 -3559.7275 0 1557087 -3559.7275 -3559.7275 -0.0007573054 0.00029415736 -0.00049843093 -0.0020676426 -3559.7275 0 Loop time of 3.32715 on 1 procs for 861 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 = -3559.57739019 -3559.7274784 -3559.7274784 Force two-norm initial, final = 30.4751 3.41459e-06 Force max component initial, final = 29.0211 2.1893e-06 Final line search alpha, max atom move = 1 2.1893e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2614 | 2.2614 | 2.2614 | 0.0 | 67.97 Neigh | 0.54058 | 0.54058 | 0.54058 | 0.0 | 16.25 Comm | 0.13565 | 0.13565 | 0.13565 | 0.0 | 4.08 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.01 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.05 Other | | 0.3876 | | | 11.65 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 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 : 1557087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557087 -3558.1511 -3558.1511 7771.2976 -2426.6746 2060.5382 23680.029 -3558.1511 0 1557100 -3558.2415 -3558.2415 1054.5157 1282.4701 807.27473 1073.8021 -3558.2415 0 1557200 -3558.2621 -3558.2621 -144.38399 -48.7526 -133.45576 -250.94362 -3558.2621 0 1557300 -3558.263 -3558.263 -6.4973181 89.481465 -15.358573 -93.614846 -3558.263 0 1557400 -3558.263 -3558.263 2.1587648 14.340596 -1.0965595 -6.767742 -3558.263 0 1557500 -3558.263 -3558.263 1.535569 1.7001832 2.6262234 0.28030037 -3558.263 0 1557600 -3558.263 -3558.263 0.22459979 -5.2429223 1.7550124 4.1617092 -3558.263 0 1557700 -3558.263 -3558.263 0.089428457 0.33406665 -0.37354083 0.30775955 -3558.263 0 1557800 -3558.263 -3558.263 0.0064617981 -0.00071051183 0.034441769 -0.014345863 -3558.263 0 1557873 -3558.263 -3558.263 -0.013136373 -0.013045741 -0.0206429 -0.0057204774 -3558.263 0 Loop time of 1.82778 on 1 procs for 786 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 = -3558.15106197 -3558.26297305 -3558.26297305 Force two-norm initial, final = 26.3079 2.8511e-05 Force max component initial, final = 25.0839 2.18735e-05 Final line search alpha, max atom move = 1 2.18735e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 68.31 Neigh | 0.30731 | 0.30731 | 0.30731 | 0.0 | 16.81 Comm | 0.09149 | 0.09149 | 0.09149 | 0.0 | 5.01 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.179 | | | 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: 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 = 235 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557873 -3556.9977 -3556.9977 6258.158 -2125.5211 1609.9885 19290.006 -3556.9977 0 1557900 -3557.0655 -3557.0655 -534.91902 1415.5085 -406.13328 -2614.1323 -3557.0655 0 1558000 -3557.0727 -3557.0727 -9.1044652 -10.959682 -0.27796913 -16.075744 -3557.0727 0 1558100 -3557.0727 -3557.0727 12.748427 -13.956904 60.337472 -8.1352862 -3557.0727 0 1558200 -3557.0727 -3557.0727 -12.686676 -29.921069 -5.5494439 -2.5895156 -3557.0727 0 1558300 -3557.0727 -3557.0727 -3.5033966 0.048009702 -0.35589863 -10.202301 -3557.0727 0 1558400 -3557.0727 -3557.0727 1.1492941 1.6767387 -3.0026573 4.773801 -3557.0727 0 1558500 -3557.0727 -3557.0727 0.5200613 0.38193131 1.0836663 0.094586335 -3557.0727 0 1558600 -3557.0727 -3557.0727 -0.18100797 -0.39266689 -0.23978747 0.089430455 -3557.0727 0 1558700 -3557.0727 -3557.0727 -1.8635629 -3.1110456 -0.40663537 -2.0730078 -3557.0727 0 1558800 -3557.0727 -3557.0727 -0.36293744 -0.69874613 0.089673441 -0.47973962 -3557.0727 0 1558900 -3557.0727 -3557.0727 -0.0032804936 -0.023649485 0.014318438 -0.00051043338 -3557.0727 0 1559000 -3557.0727 -3557.0727 -0.0024569753 -0.001338736 -0.0035355953 -0.0024965945 -3557.0727 0 1559086 -3557.0727 -3557.0727 -6.7932317e-07 1.4659201e-06 -4.7083465e-06 1.2044569e-06 -3557.0727 0 Loop time of 2.64873 on 1 procs for 1213 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 = -3556.9977091 -3557.07269573 -3557.07269573 Force two-norm initial, final = 21.4355 5.58228e-09 Force max component initial, final = 20.4407 4.99052e-09 Final line search alpha, max atom move = 1 4.99052e-09 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8548 | 1.8548 | 1.8548 | 0.0 | 70.03 Neigh | 0.38506 | 0.38506 | 0.38506 | 0.0 | 14.54 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 5.20 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.02 Modify | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.08 Other | | 0.2687 | | | 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: 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 = 281 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 : 1559086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559086 -3556.1202 -3556.1202 4808.8759 -1675.0494 1242.8675 14858.81 -3556.1202 0 1559100 -3556.1558 -3556.1558 -394.63639 606.19007 -1246.142 -543.95722 -3556.1558 0 1559200 -3556.1645 -3556.1645 -37.227482 -47.884263 -37.409218 -26.388965 -3556.1645 0 1559300 -3556.1645 -3556.1645 -15.509678 -35.115163 -15.186021 3.7721514 -3556.1645 0 1559400 -3556.1645 -3556.1645 -1.7441443 -1.1119361 -1.95618 -2.164317 -3556.1645 0 1559500 -3556.1645 -3556.1645 -0.15094742 -0.096775007 -0.98795192 0.63188467 -3556.1645 0 1559600 -3556.1645 -3556.1645 0.17349885 0.037140663 0.43253589 0.050820009 -3556.1645 0 1559640 -3556.1645 -3556.1645 0.0015072696 0.0038181114 0.0066468233 -0.0059431259 -3556.1645 0 Loop time of 1.44147 on 1 procs for 554 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 = -3556.12019329 -3556.16454875 -3556.16454875 Force two-norm initial, final = 16.5025 4.4848e-05 Force max component initial, final = 15.7498 9.94539e-06 Final line search alpha, max atom move = 1 9.94539e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 69.88 Neigh | 0.26687 | 0.26687 | 0.26687 | 0.0 | 18.51 Comm | 0.057188 | 0.057188 | 0.057188 | 0.0 | 3.97 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.07 Other | | 0.109 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 234 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 : 1559640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559640 -3555.5162 -3555.5162 3259.8878 -1291.4264 868.67127 10202.419 -3555.5162 0 1559700 -3555.5366 -3555.5366 302.78193 322.88363 273.50204 311.96011 -3555.5366 0 1559800 -3555.5375 -3555.5375 6.6707944 13.50572 -6.8789934 13.385657 -3555.5375 0 1559900 -3555.5375 -3555.5375 -18.18244 -30.955096 -9.3241092 -14.268114 -3555.5375 0 1560000 -3555.5375 -3555.5375 -1.0611686 -1.9294256 -0.12019215 -1.1338881 -3555.5375 0 1560100 -3555.5375 -3555.5375 0.15549793 0.13685971 0.26639451 0.063239565 -3555.5375 0 1560200 -3555.5375 -3555.5375 -0.096184468 -0.17583106 -0.069764486 -0.042957858 -3555.5375 0 1560300 -3555.5375 -3555.5375 -0.027803863 -0.018891688 -0.031481567 -0.033038334 -3555.5375 0 1560400 -3555.5375 -3555.5375 -0.00012418534 0.00015926194 0.00017638154 -0.00070819951 -3555.5375 0 1560468 -3555.5375 -3555.5375 5.0606183e-08 -3.7781486e-07 1.6232458e-06 -1.0936124e-06 -3555.5375 0 Loop time of 2.60115 on 1 procs for 828 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 = -3555.5162277 -3555.53747201 -3555.53747201 Force two-norm initial, final = 11.3478 8.728e-09 Force max component initial, final = 10.8166 1.82577e-09 Final line search alpha, max atom move = 1 1.82577e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8842 | 1.8842 | 1.8842 | 0.0 | 72.44 Neigh | 0.25122 | 0.25122 | 0.25122 | 0.0 | 9.66 Comm | 0.15483 | 0.15483 | 0.15483 | 0.0 | 5.95 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.05 Other | | 0.3092 | | | 11.89 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: 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 = 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 : 1560468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560468 -3555.1831 -3555.1831 1849.7913 -537.8479 462.45745 5624.7644 -3555.1831 0 1560500 -3555.1892 -3555.1892 -610.62508 -251.51253 -617.84434 -962.51836 -3555.1892 0 1560600 -3555.1897 -3555.1897 4.3613728 17.109877 -20.725325 16.699566 -3555.1897 0 1560700 -3555.1897 -3555.1897 -9.3344892 -11.150806 -15.979551 -0.87311072 -3555.1897 0 1560800 -3555.1897 -3555.1897 -2.4302664 -1.4494632 -5.1456834 -0.69565253 -3555.1897 0 1560900 -3555.1897 -3555.1897 0.052576794 -0.021802428 -0.0029414573 0.18247427 -3555.1897 0 1561000 -3555.1897 -3555.1897 0.0040590227 0.026004538 -0.028482692 0.014655222 -3555.1897 0 1561100 -3555.1897 -3555.1897 -0.012535512 0.01297349 -0.031347109 -0.019232917 -3555.1897 0 1561200 -3555.1897 -3555.1897 -3.2992617e-05 0.00017209351 0.00012579214 -0.0003968635 -3555.1897 0 1561300 -3555.1897 -3555.1897 4.4054113e-06 5.5854643e-06 5.3169337e-07 7.0990762e-06 -3555.1897 0 1561304 -3555.1897 -3555.1897 -2.9285123e-07 2.2584666e-06 4.2871446e-07 -3.5657347e-06 -3555.1897 0 Loop time of 2.41033 on 1 procs for 836 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3555.18312178 -3555.18971981 -3555.18971981 Force two-norm initial, final = 6.23609 4.60948e-09 Force max component initial, final = 5.96433 3.781e-09 Final line search alpha, max atom move = 1 3.781e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 73.15 Neigh | 0.36667 | 0.36667 | 0.36667 | 0.0 | 15.21 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 4.17 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.02 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.05 Other | | 0.1783 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 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 : 1561304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561304 -3555.1175 -3555.1175 425.29819 -72.41557 157.14241 1191.1677 -3555.1175 0 1561400 -3555.1178 -3555.1178 1.1987103 -9.070689 -3.4574311 16.124251 -3555.1178 0 1561500 -3555.1178 -3555.1178 6.8089447 1.7696521 18.036535 0.62064693 -3555.1178 0 1561600 -3555.1178 -3555.1178 -0.09214093 0.0062664704 -0.21992581 -0.062763449 -3555.1178 0 1561700 -3555.1178 -3555.1178 -0.033841739 0.0011134992 -0.010225163 -0.092413553 -3555.1178 0 1561713 -3555.1178 -3555.1178 0.00085481111 -0.0073611954 -0.0080379064 0.017963535 -3555.1178 0 Loop time of 1.09545 on 1 procs for 409 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 = -3555.11750825 -3555.11780396 -3555.11780396 Force two-norm initial, final = 1.32238 2.64427e-05 Force max component initial, final = 1.26319 1.90498e-05 Final line search alpha, max atom move = 1 1.90498e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82147 | 0.82147 | 0.82147 | 0.0 | 74.99 Neigh | 0.11577 | 0.11577 | 0.11577 | 0.0 | 10.57 Comm | 0.039393 | 0.039393 | 0.039393 | 0.0 | 3.60 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.118 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1561713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561713 -3555.3207 -3555.3207 -1046.8581 395.13599 -283.06377 -3252.6464 -3555.3207 0 1561800 -3555.3229 -3555.3229 -108.5974 -158.33513 -48.727527 -118.72954 -3555.3229 0 1561900 -3555.3229 -3555.3229 22.881355 2.1679722 51.047837 15.428257 -3555.3229 0 1562000 -3555.3229 -3555.3229 0.22143894 1.2724349 1.6634079 -2.271526 -3555.3229 0 1562100 -3555.3229 -3555.3229 -0.21804002 -0.54224302 -0.26735935 0.15548232 -3555.3229 0 1562200 -3555.3229 -3555.3229 -0.13662157 -0.010304237 -0.067700312 -0.33186016 -3555.3229 0 1562300 -3555.3229 -3555.3229 0.04141597 0.033864703 0.022333701 0.068049506 -3555.3229 0 1562400 -3555.3229 -3555.3229 -0.0046804344 -0.0047151674 -0.0081514649 -0.0011746708 -3555.3229 0 1562500 -3555.3229 -3555.3229 -4.058005e-06 -6.226751e-05 7.5984218e-05 -2.5890723e-05 -3555.3229 0 1562579 -3555.3229 -3555.3229 -3.0575298e-07 6.7332883e-07 -6.1315381e-07 -9.7743396e-07 -3555.3229 0 Loop time of 2.97501 on 1 procs for 866 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 = -3555.32072503 -3555.32292993 -3555.32292993 Force two-norm initial, final = 3.61059 1.48699e-09 Force max component initial, final = 3.44939 1.03656e-09 Final line search alpha, max atom move = 1 1.03656e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1128 | 2.1128 | 2.1128 | 0.0 | 71.02 Neigh | 0.33132 | 0.33132 | 0.33132 | 0.0 | 11.14 Comm | 0.20792 | 0.20792 | 0.20792 | 0.0 | 6.99 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.05 Other | | 0.3211 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1562579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562579 -3555.7926 -3555.7926 -2344.3127 922.36331 -593.45785 -7361.8435 -3555.7926 0 1562600 -3555.8033 -3555.8033 -173.11533 -456.95571 -998.94145 936.55118 -3555.8033 0 1562700 -3555.8045 -3555.8045 81.004635 68.730931 243.41253 -69.129551 -3555.8045 0 1562800 -3555.8045 -3555.8045 -0.62971484 -3.2916376 0.065751356 1.3367417 -3555.8045 0 1562900 -3555.8045 -3555.8045 -1.9207059 -1.5181454 -2.2948967 -1.9490756 -3555.8045 0 1563000 -3555.8045 -3555.8045 -1.0061985 -1.6713094 -2.3267933 0.97950727 -3555.8045 0 1563100 -3555.8045 -3555.8045 0.4999209 2.1600031 1.7847531 -2.4449935 -3555.8045 0 1563200 -3555.8045 -3555.8045 -0.51557794 -1.3360061 -0.63622785 0.42550013 -3555.8045 0 1563300 -3555.8045 -3555.8045 0.0016068389 0.1036419 -0.020549791 -0.078271588 -3555.8045 0 1563400 -3555.8045 -3555.8045 -1.6397509e-05 -1.3162645e-05 -1.0127776e-05 -2.5902106e-05 -3555.8045 0 1563433 -3555.8045 -3555.8045 -1.3145389e-05 -0.00011037269 0.00012145677 -5.0520243e-05 -3555.8045 0 Loop time of 2.13318 on 1 procs for 854 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 = -3555.79257941 -3555.80454196 -3555.80454196 Force two-norm initial, final = 8.1865 2.14698e-07 Force max component initial, final = 7.80673 1.28783e-07 Final line search alpha, max atom move = 1 1.28783e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.578 | 1.578 | 1.578 | 0.0 | 73.98 Neigh | 0.29978 | 0.29978 | 0.29978 | 0.0 | 14.05 Comm | 0.076248 | 0.076248 | 0.076248 | 0.0 | 3.57 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.03 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.07 Other | | 0.1772 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 192 Dangerous builds = 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 : 1563433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563433 -3556.5361 -3556.5361 -3769.7545 1257.3644 -1021.5157 -11545.112 -3556.5361 0 1563500 -3556.5646 -3556.5646 -393.54885 -280.28038 -777.67777 -122.6884 -3556.5646 0 1563600 -3556.5657 -3556.5657 -8.4507645 0.74805858 -22.394407 -3.705945 -3556.5657 0 1563700 -3556.5657 -3556.5657 -9.858661 4.509938 -36.949673 2.8637525 -3556.5657 0 1563800 -3556.5657 -3556.5657 -0.35835335 3.2014194 -1.4792586 -2.7972208 -3556.5657 0 1563900 -3556.5657 -3556.5657 -0.099876762 1.5504917 -1.3540597 -0.4960622 -3556.5657 0 1564000 -3556.5657 -3556.5657 -0.3782702 -0.06622852 -1.3177616 0.24917954 -3556.5657 0 1564100 -3556.5657 -3556.5657 -0.35251058 -0.51655321 -0.38435275 -0.15662578 -3556.5657 0 1564200 -3556.5657 -3556.5657 -0.57981959 -0.64199373 -0.65118401 -0.44628103 -3556.5657 0 1564297 -3556.5657 -3556.5657 0.18087854 0.02255038 0.31148957 0.20859565 -3556.5657 0 Loop time of 2.49591 on 1 procs for 864 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 = -3556.53610972 -3556.56574529 -3556.56574529 Force two-norm initial, final = 12.8171 0.000419028 Force max component initial, final = 12.2413 0.000330216 Final line search alpha, max atom move = 1 0.000330216 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7614 | 1.7614 | 1.7614 | 0.0 | 70.57 Neigh | 0.38641 | 0.38641 | 0.38641 | 0.0 | 15.48 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 5.24 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.02 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.07 Other | | 0.2151 | | | 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: 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 = 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 : 1564297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564297 -3557.5536 -3557.5536 -5041.4465 1614.8025 -1287.6352 -15451.507 -3557.5536 0 1564300 -3557.5613 -3557.5613 1318.4465 -9842.3034 -1427.4675 15225.11 -3557.5613 0 1564400 -3557.6075 -3557.6075 -41.745045 -69.607297 -36.651523 -18.976315 -3557.6075 0 1564500 -3557.6081 -3557.6081 -76.273029 -137.14487 -74.244445 -17.429768 -3557.6081 0 1564600 -3557.6081 -3557.6081 5.9612694 7.8250781 7.2139262 2.8448038 -3557.6081 0 1564700 -3557.6081 -3557.6081 0.17546369 0.94850867 -0.46884705 0.046729462 -3557.6081 0 1564758 -3557.6081 -3557.6081 0.016149812 -0.027742152 0.038899346 0.037292242 -3557.6081 0 Loop time of 1.99836 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 = -3557.55363761 -3557.60807618 -3557.60807618 Force two-norm initial, final = 17.1443 0.000298288 Force max component initial, final = 16.3801 5.37581e-05 Final line search alpha, max atom move = 1 5.37581e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 64.41 Neigh | 0.49019 | 0.49019 | 0.49019 | 0.0 | 24.53 Comm | 0.050373 | 0.050373 | 0.050373 | 0.0 | 2.52 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.04 Other | | 0.1696 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 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 : 1564758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564758 -3558.8468 -3558.8468 -6197.8774 1971.2818 -1592.1116 -18972.803 -3558.8468 0 1564800 -3558.9276 -3558.9276 -436.22252 -812.89153 369.47345 -865.24948 -3558.9276 0 1564900 -3558.9312 -3558.9312 -388.56623 -342.9486 -331.12614 -491.62395 -3558.9312 0 1565000 -3558.9312 -3558.9312 -2.6274839 10.373432 33.881843 -52.137726 -3558.9312 0 1565100 -3558.9313 -3558.9313 -1.6325123 -4.1945303 0.059104529 -0.76211116 -3558.9313 0 1565200 -3558.9313 -3558.9313 0.2679954 0.1998156 0.31450434 0.28966625 -3558.9313 0 1565300 -3558.9313 -3558.9313 0.16881871 0.11127272 0.25800995 0.13717348 -3558.9313 0 1565400 -3558.9313 -3558.9313 0.0066293333 0.017092458 0.063903473 -0.061107931 -3558.9313 0 1565500 -3558.9313 -3558.9313 0.000862342 -0.010302801 0.040543264 -0.027653437 -3558.9313 0 1565600 -3558.9313 -3558.9313 -8.2610249e-07 2.4897325e-06 -1.5281536e-06 -3.4398863e-06 -3558.9313 0 1565700 -3558.9313 -3558.9313 -2.8134415e-07 -1.3698566e-08 -4.2982524e-07 -4.0050864e-07 -3558.9313 0 1565736 -3558.9313 -3558.9313 -3.1105895e-07 -5.2370623e-07 -1.7186559e-07 -2.3760505e-07 -3558.9313 0 Loop time of 2.84435 on 1 procs for 978 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 = -3558.84682414 -3558.93125659 -3558.93125659 Force two-norm initial, final = 21.0651 6.43588e-10 Force max component initial, final = 20.1078 5.54834e-10 Final line search alpha, max atom move = 1 5.54834e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9978 | 1.9978 | 1.9978 | 0.0 | 70.24 Neigh | 0.34455 | 0.34455 | 0.34455 | 0.0 | 12.11 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 4.92 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.02 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.06 Other | | 0.3599 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 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 : 1565736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565736 -3560.4016 -3560.4016 -7232.6861 2270.514 -1860.4851 -22108.087 -3560.4016 0 1565800 -3560.5162 -3560.5162 393.11565 22.515592 1000.59 156.24134 -3560.5162 0 1565900 -3560.5193 -3560.5193 57.770657 95.302054 94.62002 -16.610103 -3560.5193 0 1566000 -3560.5194 -3560.5194 25.308611 222.9496 -104.31809 -42.705676 -3560.5194 0 1566100 -3560.5194 -3560.5194 -22.262868 -3.2969572 -25.79069 -37.700957 -3560.5194 0 1566200 -3560.5194 -3560.5194 1.3739961 3.0054952 -0.87974103 1.9962341 -3560.5194 0 1566300 -3560.5194 -3560.5194 -0.66017244 -0.70551641 -0.38561722 -0.88938369 -3560.5194 0 1566400 -3560.5194 -3560.5194 0.33686756 0.11845596 0.69221647 0.19993026 -3560.5194 0 1566500 -3560.5194 -3560.5194 0.021625076 0.040289004 0.031939558 -0.0073533344 -3560.5194 0 1566600 -3560.5194 -3560.5194 1.98955e-05 -0.00019913868 0.00034475067 -8.5925497e-05 -3560.5194 0 1566700 -3560.5194 -3560.5194 4.7093638e-07 7.009394e-07 3.8479315e-07 3.2707658e-07 -3560.5194 0 1566800 -3560.5194 -3560.5194 -3.1372811e-07 1.9834222e-08 9.1738924e-07 -1.8784078e-06 -3560.5194 0 1566851 -3560.5194 -3560.5194 -6.9349966e-08 -8.7490976e-08 2.0784773e-08 -1.413437e-07 -3560.5194 0 Loop time of 2.93817 on 1 procs for 1115 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 = -3560.40156871 -3560.51940149 -3560.51940149 Force two-norm initial, final = 24.557 2.02733e-10 Force max component initial, final = 23.4232 1.49755e-10 Final line search alpha, max atom move = 1 1.49755e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0346 | 2.0346 | 2.0346 | 0.0 | 69.25 Neigh | 0.53364 | 0.53364 | 0.53364 | 0.0 | 18.16 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 4.10 Output | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.02 Modify | 0.0020435 | 0.0020435 | 0.0020435 | 0.0 | 0.07 Other | | 0.2466 | | | 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: 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 = 339 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566851 -3562.1852 -3562.1852 -8058.8234 2430.4985 -2064.8607 -24542.108 -3562.1852 0 1566900 -3562.3284 -3562.3284 834.48862 639.37427 -2766.57 4630.6616 -3562.3284 0 1567000 -3562.3344 -3562.3344 27.33737 32.647779 56.887294 -7.5229635 -3562.3344 0 1567100 -3562.3345 -3562.3345 -14.877637 -37.530336 -3.6903363 -3.4122368 -3562.3345 0 1567200 -3562.3346 -3562.3346 -8.5990101 -12.231621 -2.7853216 -10.780088 -3562.3346 0 1567300 -3562.3346 -3562.3346 -6.0127705 -8.8728713 -1.2124056 -7.9530345 -3562.3346 0 1567400 -3562.3346 -3562.3346 1.0800728 -0.21285365 0.1258154 3.3272566 -3562.3346 0 1567500 -3562.3346 -3562.3346 0.18370196 -0.031139369 0.93888471 -0.35663947 -3562.3346 0 1567600 -3562.3346 -3562.3346 0.14330526 0.21462159 0.1049641 0.1103301 -3562.3346 0 1567610 -3562.3346 -3562.3346 -0.033147608 -0.033350637 -0.0030911976 -0.06300099 -3562.3346 0 Loop time of 2.45188 on 1 procs for 759 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 = -3562.18516957 -3562.33455832 -3562.33455832 Force two-norm initial, final = 27.2667 8.96229e-05 Force max component initial, final = 25.9924 6.67264e-05 Final line search alpha, max atom move = 1 6.67264e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6609 | 1.6609 | 1.6609 | 0.0 | 67.74 Neigh | 0.43274 | 0.43274 | 0.43274 | 0.0 | 17.65 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 5.77 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.02 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.05 Other | | 0.2149 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 268 Dangerous builds = 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 : 1567610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567610 -3564.1289 -3564.1289 -8555.5197 2456.1438 -2192.5704 -25930.133 -3564.1289 0 1567700 -3564.2946 -3564.2946 -131.80973 -435.15978 241.10883 -201.37823 -3564.2946 0 1567800 -3564.2982 -3564.2982 -56.250679 -67.987371 -78.443301 -22.321364 -3564.2982 0 1567900 -3564.2983 -3564.2983 -6.915785 -4.4725164 -13.566062 -2.7087766 -3564.2983 0 1568000 -3564.2983 -3564.2983 -3.6773787 -3.621836 -2.0469516 -5.3633483 -3564.2983 0 1568100 -3564.2983 -3564.2983 1.8221684 0.37987188 4.4058372 0.68079622 -3564.2983 0 1568200 -3564.2983 -3564.2983 -0.23217755 -0.48372723 0.33937861 -0.55218402 -3564.2983 0 1568300 -3564.2983 -3564.2983 0.140207 -0.11403679 0.49083102 0.043826754 -3564.2983 0 1568400 -3564.2983 -3564.2983 -0.010148887 -0.035968875 0.0011190866 0.0044031276 -3564.2983 0 1568500 -3564.2983 -3564.2983 -0.0017370414 -0.0014327199 -0.0011577306 -0.0026206738 -3564.2983 0 1568600 -3564.2983 -3564.2983 -0.00042845706 0.0049241523 -0.010928823 0.0047192998 -3564.2983 0 1568700 -3564.2983 -3564.2983 3.3486694e-06 -6.8581817e-06 -0.00021049803 0.00022740222 -3564.2983 0 1568719 -3564.2983 -3564.2983 -1.7346671e-05 2.2514343e-05 4.3579502e-05 -0.00011813386 -3564.2983 0 Loop time of 3.19142 on 1 procs for 1109 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 = -3564.1289268 -3564.29828292 -3564.29828292 Force two-norm initial, final = 28.8097 1.39664e-07 Force max component initial, final = 27.4511 1.2507e-07 Final line search alpha, max atom move = 1 1.2507e-07 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3005 | 2.3005 | 2.3005 | 0.0 | 72.08 Neigh | 0.45027 | 0.45027 | 0.45027 | 0.0 | 14.11 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 4.45 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.06 Other | | 0.296 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 241 Dangerous builds = 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 : 1568719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568719 -3566.0964 -3566.0964 -8658.2713 2178.6727 -2549.1787 -25604.308 -3566.0964 0 1568800 -3566.2601 -3566.2601 -306.37422 -113.86638 -1085.3527 280.09638 -3566.2601 0 1568900 -3566.2628 -3566.2628 -156.78106 -307.01091 -265.25064 101.91837 -3566.2628 0 1569000 -3566.2629 -3566.2629 42.182607 64.957291 38.482634 23.107894 -3566.2629 0 1569100 -3566.2629 -3566.2629 -3.0090893 8.3987333 -11.303964 -6.122037 -3566.2629 0 1569200 -3566.2629 -3566.2629 -2.1582313 -1.7286088 -2.7256708 -2.0204144 -3566.2629 0 1569300 -3566.2629 -3566.2629 -0.97906104 0.12812548 -0.79882638 -2.2664822 -3566.2629 0 1569400 -3566.2629 -3566.2629 -0.38874498 -0.4256377 0.061820373 -0.80241763 -3566.2629 0 1569500 -3566.2629 -3566.2629 -0.99620168 -0.13677819 -1.5845158 -1.2673111 -3566.2629 0 1569600 -3566.2629 -3566.2629 0.031004269 0.10795977 0.08430467 -0.099251635 -3566.2629 0 1569700 -3566.2629 -3566.2629 -0.32745195 -0.55313235 -0.11189571 -0.31732779 -3566.2629 0 1569800 -3566.2629 -3566.2629 0.007935106 0.0044814255 0.012924213 0.00639968 -3566.2629 0 1569900 -3566.2629 -3566.2629 0.0015743229 0.0015242463 0.0020320569 0.0011666655 -3566.2629 0 1570000 -3566.2629 -3566.2629 1.3486934e-06 -6.5133385e-06 7.1272635e-06 3.4321551e-06 -3566.2629 0 1570100 -3566.2629 -3566.2629 4.56346e-08 7.8350141e-08 2.9628326e-08 2.8925335e-08 -3566.2629 0 1570102 -3566.2629 -3566.2629 -1.7768445e-07 -2.2991864e-07 -1.639396e-08 -2.8674075e-07 -3566.2629 0 Loop time of 4.94049 on 1 procs for 1383 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 = -3566.09644408 -3566.26293562 -3566.26293562 Force two-norm initial, final = 28.4657 3.9114e-10 Force max component initial, final = 27.0947 3.03451e-10 Final line search alpha, max atom move = 1 3.03451e-10 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5669 | 3.5669 | 3.5669 | 0.0 | 72.20 Neigh | 0.67604 | 0.67604 | 0.67604 | 0.0 | 13.68 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 4.23 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Modify | 0.002497 | 0.002497 | 0.002497 | 0.0 | 0.05 Other | | 0.4854 | | | 9.82 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: 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 = 293 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 : 1570102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570102 -3567.8628 -3567.8628 -7573.3838 1860.089 -2227.432 -22352.808 -3567.8628 0 1570200 -3567.9903 -3567.9903 -334.23421 -38.711294 -784.6337 -179.35763 -3567.9903 0 1570300 -3567.9907 -3567.9907 20.752563 46.944561 -26.826838 42.139967 -3567.9907 0 1570400 -3567.9907 -3567.9907 0.84544034 0.080662337 8.0521517 -5.5964931 -3567.9907 0 1570500 -3567.9908 -3567.9908 0.10153869 -1.8829673 -0.30568125 2.4932646 -3567.9908 0 1570600 -3567.9908 -3567.9908 -0.31758649 -0.85566121 -0.34240523 0.24530697 -3567.9908 0 1570654 -3567.9908 -3567.9908 0.38773586 -0.48231999 1.0643046 0.58122297 -3567.9908 0 Loop time of 1.96716 on 1 procs for 552 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 = -3567.86284851 -3567.99075818 -3567.99075818 Force two-norm initial, final = 24.8621 0.00144362 Force max component initial, final = 23.6443 0.00112548 Final line search alpha, max atom move = 1 0.00112548 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.25 | 1.25 | 1.25 | 0.0 | 63.54 Neigh | 0.44992 | 0.44992 | 0.44992 | 0.0 | 22.87 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 6.10 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.06 Other | | 0.1458 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 258 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 : 1570654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570654 -3569.1181 -3569.1181 -5206.5114 1386.3757 -1608.3773 -15397.533 -3569.1181 0 1570700 -3569.1758 -3569.1758 -1095.7283 -1001.3324 -2687.2814 401.42895 -3569.1758 0 1570800 -3569.1784 -3569.1784 35.85785 -5.7341482 65.744776 47.562921 -3569.1784 0 1570900 -3569.1785 -3569.1785 5.4193422 0.8526957 9.2694929 6.1358379 -3569.1785 0 1571000 -3569.1785 -3569.1785 -5.4509311 -5.9284568 -3.0336353 -7.3907011 -3569.1785 0 1571100 -3569.1785 -3569.1785 -0.82950272 -1.0507869 -0.82301982 -0.61470144 -3569.1785 0 1571200 -3569.1785 -3569.1785 -0.1611685 -0.18144357 -0.11673869 -0.18532324 -3569.1785 0 1571300 -3569.1785 -3569.1785 0.33036127 0.20115236 0.68851978 0.10141166 -3569.1785 0 1571400 -3569.1785 -3569.1785 0.0055743455 0.0047994447 0.0035004674 0.0084231245 -3569.1785 0 1571499 -3569.1785 -3569.1785 -2.5986681e-06 -2.5243545e-06 -3.3019829e-06 -1.9696668e-06 -3569.1785 0 Loop time of 3.17024 on 1 procs for 845 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 = -3569.11809479 -3569.17847773 -3569.17847773 Force two-norm initial, final = 17.1581 7.75437e-09 Force max component initial, final = 16.2815 3.49095e-09 Final line search alpha, max atom move = 1 3.49095e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2254 | 2.2254 | 2.2254 | 0.0 | 70.20 Neigh | 0.60324 | 0.60324 | 0.60324 | 0.0 | 19.03 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 3.94 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.01 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.05 Other | | 0.2146 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1571499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571499 -3569.5374 -3569.5374 -1666.8228 598.4522 -689.64566 -4909.2749 -3569.5374 0 1571500 -3569.5377 -3569.5377 812.54201 1395.1023 880.77085 161.75284 -3569.5377 0 1571600 -3569.5434 -3569.5434 35.968529 89.64588 46.331306 -28.071599 -3569.5434 0 1571700 -3569.5434 -3569.5434 -12.246583 -16.023391 -2.4764576 -18.2399 -3569.5434 0 1571800 -3569.5434 -3569.5434 1.2494521 -0.76282036 4.5420413 -0.030864823 -3569.5434 0 1571843 -3569.5434 -3569.5434 0.15305165 0.1262508 0.082640307 0.25026384 -3569.5434 0 Loop time of 1.11659 on 1 procs for 344 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 = -3569.53742996 -3569.54336896 -3569.54336896 Force two-norm initial, final = 5.50994 0.000470009 Force max component initial, final = 5.18993 0.000264576 Final line search alpha, max atom move = 1 0.000264576 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72643 | 0.72643 | 0.72643 | 0.0 | 65.06 Neigh | 0.26135 | 0.26135 | 0.26135 | 0.0 | 23.41 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 4.04 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.08287 | | | 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: 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 = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571843 -3568.9677 -3568.9677 2714.4314 -143.56641 513.10877 7773.7519 -3568.9677 0 1571900 -3568.9813 -3568.9813 45.88808 163.16229 120.62297 -146.12102 -3568.9813 0 1572000 -3568.9816 -3568.9816 -50.79502 -42.855427 -42.668982 -66.860653 -3568.9816 0 1572100 -3568.9817 -3568.9817 -47.599856 -74.729846 -28.471108 -39.598614 -3568.9817 0 1572200 -3568.9817 -3568.9817 -0.85717653 -1.0920573 -1.9197202 0.44024795 -3568.9817 0 1572276 -3568.9817 -3568.9817 0.0034679664 -0.17339716 -0.11194624 0.2957473 -3568.9817 0 Loop time of 1.48943 on 1 procs for 433 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 = -3568.96767915 -3568.98165169 -3568.98165169 Force two-norm initial, final = 8.60384 0.000457319 Force max component initial, final = 8.2176 0.000312625 Final line search alpha, max atom move = 1 0.000312625 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95511 | 0.95511 | 0.95511 | 0.0 | 64.13 Neigh | 0.31541 | 0.31541 | 0.31541 | 0.0 | 21.18 Comm | 0.082994 | 0.082994 | 0.082994 | 0.0 | 5.57 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.1348 | | | 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: 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 = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572276 -3567.5506 -3567.5506 6493.8355 -1359.8453 1555.6097 19285.742 -3567.5506 0 1572300 -3567.6258 -3567.6258 -106.03365 -1285.6254 1274.287 -306.76255 -3567.6258 0 1572400 -3567.6333 -3567.6333 44.959374 -15.240635 126.44677 23.671987 -3567.6333 0 1572500 -3567.6334 -3567.6334 0.88098977 10.477019 -62.678525 54.844474 -3567.6334 0 1572600 -3567.6335 -3567.6335 -1.8327732 1.418501 2.471241 -9.3880615 -3567.6335 0 1572700 -3567.6335 -3567.6335 2.2811631 3.3339687 3.4550285 0.054491997 -3567.6335 0 1572788 -3567.6335 -3567.6335 0.45177923 1.1890739 0.66581666 -0.49955284 -3567.6335 0 Loop time of 1.64486 on 1 procs for 512 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 = -3567.55060315 -3567.633457 -3567.633457 Force two-norm initial, final = 21.4267 0.00163828 Force max component initial, final = 20.3891 0.00125757 Final line search alpha, max atom move = 1 0.00125757 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 63.50 Neigh | 0.3117 | 0.3117 | 0.3117 | 0.0 | 18.95 Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 5.06 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.06 Other | | 0.2042 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 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 : 1572788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572788 -3565.6361 -3565.6361 9322.9712 -2017.8171 2237.745 27748.986 -3565.6361 0 1572800 -3565.7655 -3565.7655 -436.40748 -1468.9387 371.21693 -211.50066 -3565.7655 0 1572900 -3565.795 -3565.795 -77.700582 246.3183 -415.64584 -63.774199 -3565.795 0 1573000 -3565.7965 -3565.7965 -35.095062 50.200454 -118.10043 -37.385208 -3565.7965 0 1573100 -3565.7965 -3565.7965 28.290749 41.841783 87.848289 -44.817826 -3565.7965 0 1573200 -3565.7965 -3565.7965 11.724963 -5.8909409 4.5154658 36.550364 -3565.7965 0 1573300 -3565.7965 -3565.7965 0.58802188 0.58698528 0.28010532 0.89697502 -3565.7965 0 1573400 -3565.7965 -3565.7965 -0.4795092 -0.82694562 -0.16469171 -0.44689026 -3565.7965 0 1573500 -3565.7965 -3565.7965 0.03108359 -0.012979653 0.20209974 -0.095869317 -3565.7965 0 1573591 -3565.7965 -3565.7965 1.131928e-05 7.7992898e-05 -0.00010467507 6.0640009e-05 -3565.7965 0 Loop time of 2.83489 on 1 procs for 803 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 = -3565.63610194 -3565.79648043 -3565.79648043 Force two-norm initial, final = 30.7876 5.57034e-07 Force max component initial, final = 29.3441 1.14933e-07 Final line search alpha, max atom move = 1 1.14933e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8681 | 1.8681 | 1.8681 | 0.0 | 65.90 Neigh | 0.54082 | 0.54082 | 0.54082 | 0.0 | 19.08 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 4.77 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.05 Other | | 0.2888 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 291 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573591 -3563.5683 -3563.5683 10583.587 -2364.1606 2667.1793 31447.742 -3563.5683 0 1573600 -3563.7193 -3563.7193 -6450.3933 10165.585 -22864.6 -6652.1655 -3563.7193 0 1573700 -3563.7687 -3563.7687 25.683186 351.98319 -57.675805 -217.25783 -3563.7687 0 1573800 -3563.7689 -3563.7689 -7.309038 22.228531 24.414667 -68.570312 -3563.7689 0 1573900 -3563.7689 -3563.7689 -4.6967723 -8.5970292 16.811948 -22.305235 -3563.7689 0 1574000 -3563.7689 -3563.7689 -3.646294 0.031249945 -6.2253986 -4.7447333 -3563.7689 0 1574100 -3563.7689 -3563.7689 -2.0191322 -7.132028 -2.4162299 3.4908613 -3563.7689 0 1574200 -3563.7689 -3563.7689 0.072698842 0.16528692 -0.059616689 0.11242629 -3563.7689 0 1574300 -3563.7689 -3563.7689 -0.00062898791 0.015246376 -0.050828573 0.033695234 -3563.7689 0 1574400 -3563.7689 -3563.7689 0.00012983543 0.00016922109 0.00022262493 -2.3397467e-06 -3563.7689 0 1574500 -3563.7689 -3563.7689 1.8542045e-06 2.9702517e-05 5.3167506e-07 -2.4671578e-05 -3563.7689 0 1574600 -3563.7689 -3563.7689 -4.4591374e-07 -6.0274899e-07 -7.2238895e-07 -1.2603286e-08 -3563.7689 0 1574649 -3563.7689 -3563.7689 1.291795e-07 3.7478215e-08 -6.7453193e-07 1.0245922e-06 -3563.7689 0 Loop time of 4.09652 on 1 procs for 1058 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.56825711 -3563.76893735 -3563.76893735 Force two-norm initial, final = 34.9012 1.31317e-09 Force max component initial, final = 33.2678 1.08382e-09 Final line search alpha, max atom move = 1 1.08382e-09 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7185 | 2.7185 | 2.7185 | 0.0 | 66.36 Neigh | 0.72958 | 0.72958 | 0.72958 | 0.0 | 17.81 Comm | 0.24437 | 0.24437 | 0.24437 | 0.0 | 5.97 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.01 Modify | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.05 Other | | 0.4015 | | | 9.80 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: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 282 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 : 1574649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574649 -3561.5715 -3561.5715 10443.555 -2812.7751 2627.0096 31516.43 -3561.5715 0 1574700 -3561.7595 -3561.7595 -2672.5555 -2373.0888 -1883.5506 -3761.0272 -3561.7595 0 1574800 -3561.7703 -3561.7703 -127.94522 -41.125159 -158.95984 -183.75067 -3561.7703 0 1574900 -3561.7704 -3561.7704 -65.833894 -41.287282 1.3511057 -157.56551 -3561.7704 0 1575000 -3561.7704 -3561.7704 -1.0276591 0.052216129 -1.8866896 -1.2485037 -3561.7704 0 1575011 -3561.7704 -3561.7704 0.22948005 1.5455001 -0.46675029 -0.39030965 -3561.7704 0 Loop time of 1.78963 on 1 procs for 362 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 = -3561.57154207 -3561.77040703 -3561.77040703 Force two-norm initial, final = 35.0022 0.0027183 Force max component initial, final = 33.3547 0.00163654 Final line search alpha, max atom move = 1 0.00163654 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 61.64 Neigh | 0.50242 | 0.50242 | 0.50242 | 0.0 | 28.07 Comm | 0.067158 | 0.067158 | 0.067158 | 0.0 | 3.75 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.04 Other | | 0.1161 | | | 6.49 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: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 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 : 1575011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575011 -3559.7687 -3559.7687 9767.5692 -2678.3743 2339.2436 29641.838 -3559.7687 0 1575100 -3559.9396 -3559.9396 107.00309 86.0639 243.58814 -8.6427753 -3559.9396 0 1575200 -3559.9407 -3559.9407 53.74906 93.70512 66.655145 0.88691368 -3559.9407 0 1575300 -3559.9407 -3559.9407 -6.807271 -13.67854 4.3983481 -11.141621 -3559.9407 0 1575400 -3559.9407 -3559.9407 3.4649922 6.5456843 1.8237993 2.025493 -3559.9407 0 1575500 -3559.9407 -3559.9407 0.30587184 0.46555623 0.15533443 0.29672487 -3559.9407 0 1575600 -3559.9407 -3559.9407 0.053326553 0.034720976 0.037098481 0.088160202 -3559.9407 0 1575700 -3559.9407 -3559.9407 0.0074482464 0.014534814 0.0032963136 0.0045136116 -3559.9407 0 1575800 -3559.9407 -3559.9407 -0.00017643372 -0.00014348837 -0.00025154609 -0.00013426669 -3559.9407 0 1575877 -3559.9407 -3559.9407 9.9268853e-06 9.928822e-06 -2.6329197e-05 4.6181031e-05 -3559.9407 0 Loop time of 2.79492 on 1 procs for 866 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 = -3559.76869627 -3559.9406886 -3559.9406886 Force two-norm initial, final = 32.873 5.74814e-08 Force max component initial, final = 31.3844 4.88942e-08 Final line search alpha, max atom move = 1 4.88942e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9315 | 1.9315 | 1.9315 | 0.0 | 69.11 Neigh | 0.47421 | 0.47421 | 0.47421 | 0.0 | 16.97 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 3.77 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.02 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.05 Other | | 0.282 | | | 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: 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 = 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 : 1575877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575877 -3558.2171 -3558.2171 8471.6779 -2468.6829 2042.7697 25840.947 -3558.2171 0 1575900 -3558.3366 -3558.3366 -84.375698 -2464.3665 2403.4486 -192.20923 -3558.3366 0 1576000 -3558.3493 -3558.3493 16.002334 -134.24172 142.17102 40.077705 -3558.3493 0 1576100 -3558.3495 -3558.3495 -27.709813 -68.840055 -44.86593 30.576545 -3558.3495 0 1576200 -3558.3495 -3558.3495 24.624987 54.232892 59.654046 -40.011976 -3558.3495 0 1576300 -3558.3495 -3558.3495 -1.9893831 -1.6346545 -3.3850021 -0.94849258 -3558.3495 0 1576400 -3558.3495 -3558.3495 2.4542588 2.2339076 6.2222491 -1.0933803 -3558.3495 0 1576437 -3558.3495 -3558.3495 -0.45988479 0.097307994 -0.74792474 -0.72903763 -3558.3495 0 Loop time of 1.79344 on 1 procs for 560 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 = -3558.21708795 -3558.34951017 -3558.34951017 Force two-norm initial, final = 28.675 0.00111662 Force max component initial, final = 27.3716 0.00079249 Final line search alpha, max atom move = 1 0.00079249 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 61.56 Neigh | 0.40795 | 0.40795 | 0.40795 | 0.0 | 22.75 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 7.41 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.1472 | | | 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: 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 = 265 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576437 -3556.9352 -3556.9352 6982.1791 -2266.3098 1659.2152 21553.632 -3556.9352 0 1576500 -3557.0262 -3557.0262 -834.17969 -507.91183 -536.26516 -1458.3621 -3557.0262 0 1576600 -3557.028 -3557.028 -0.18325042 96.761286 -62.633543 -34.677494 -3557.028 0 1576700 -3557.0281 -3557.0281 -14.288502 15.116878 -29.619026 -28.363358 -3557.0281 0 1576800 -3557.0281 -3557.0281 3.1955382 0.58950529 5.2617265 3.7353827 -3557.0281 0 1576900 -3557.0281 -3557.0281 0.035548942 -0.94972273 2.8387017 -1.7823322 -3557.0281 0 1577000 -3557.0281 -3557.0281 0.29657788 0.32253328 0.029741483 0.53745887 -3557.0281 0 1577100 -3557.0281 -3557.0281 0.075519779 0.21535634 -0.086822671 0.098025671 -3557.0281 0 1577200 -3557.0281 -3557.0281 0.008003693 0.060075429 0.18990849 -0.22597284 -3557.0281 0 1577300 -3557.0281 -3557.0281 0.0018526215 -0.011507081 0.0050508636 0.012014082 -3557.0281 0 1577400 -3557.0281 -3557.0281 -0.0011523363 -0.0014502358 -0.00083930748 -0.0011674657 -3557.0281 0 1577496 -3557.0281 -3557.0281 2.5331349e-05 -6.9309177e-05 4.3768982e-05 0.00010153424 -3557.0281 0 Loop time of 3.3386 on 1 procs for 1059 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 = -3556.93520369 -3557.02809381 -3557.02809381 Force two-norm initial, final = 23.9283 1.47738e-07 Force max component initial, final = 22.8389 1.07587e-07 Final line search alpha, max atom move = 1 1.07587e-07 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3755 | 2.3755 | 2.3755 | 0.0 | 71.15 Neigh | 0.4258 | 0.4258 | 0.4258 | 0.0 | 12.75 Comm | 0.16678 | 0.16678 | 0.16678 | 0.0 | 5.00 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.02 Modify | 0.014308 | 0.014308 | 0.014308 | 0.0 | 0.43 Other | | 0.3557 | | | 10.65 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: 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 = 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 : 1577496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577496 -3555.9297 -3555.9297 5477.3508 -1834.0659 1266.4113 16999.707 -3555.9297 0 1577500 -3555.9467 -3555.9467 -14333.003 -21891.011 -22670.809 1562.8111 -3555.9467 0 1577600 -3555.9872 -3555.9872 -332.83415 288.42232 -825.52633 -461.39844 -3555.9872 0 1577700 -3555.988 -3555.988 -52.246916 -37.757319 -36.248698 -82.734731 -3555.988 0 1577800 -3555.988 -3555.988 4.3819125 7.9665696 3.5925476 1.5866203 -3555.988 0 1577900 -3555.988 -3555.988 0.79402812 2.3608028 -1.4734114 1.494693 -3555.988 0 1578000 -3555.988 -3555.988 -0.3362603 -0.36085002 -0.54261666 -0.10531421 -3555.988 0 1578100 -3555.988 -3555.988 -0.020218759 0.17665466 -0.17841696 -0.058893981 -3555.988 0 1578200 -3555.988 -3555.988 -0.029986249 -0.00014662372 -0.65495862 0.5651465 -3555.988 0 1578233 -3555.988 -3555.988 0.047509607 -0.15737284 0.18136289 0.11853877 -3555.988 0 Loop time of 2.30042 on 1 procs for 737 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 = -3555.92970297 -3555.98802234 -3555.98802234 Force two-norm initial, final = 18.8693 0.000285503 Force max component initial, final = 18.0193 0.000192285 Final line search alpha, max atom move = 1 0.000192285 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 66.13 Neigh | 0.43019 | 0.43019 | 0.43019 | 0.0 | 18.70 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 5.87 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.02 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.06 Other | | 0.2122 | | | 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: 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 = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578233 -3555.1969 -3555.1969 3921.4107 -1494.3493 908.47802 12350.103 -3555.1969 0 1578300 -3555.2273 -3555.2273 -592.61685 -916.98256 26.606395 -887.47438 -3555.2273 0 1578400 -3555.2281 -3555.2281 258.40788 86.499857 316.71582 372.00797 -3555.2281 0 1578500 -3555.2281 -3555.2281 -9.860615 -17.428096 -4.364656 -7.7890924 -3555.2281 0 1578600 -3555.2281 -3555.2281 -12.133491 -9.1252304 -13.815367 -13.459875 -3555.2281 0 1578700 -3555.2281 -3555.2281 0.33150259 0.80563984 -0.10917779 0.29804572 -3555.2281 0 1578800 -3555.2281 -3555.2281 0.12291359 0.04488776 0.086505596 0.23734741 -3555.2281 0 1578812 -3555.2281 -3555.2281 0.65694699 1.0277586 0.5238785 0.41920384 -3555.2281 0 Loop time of 1.12327 on 1 procs for 579 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 = -3555.19687196 -3555.22812558 -3555.22812558 Force two-norm initial, final = 13.7254 0.00138059 Force max component initial, final = 13.0942 0.00108991 Final line search alpha, max atom move = 1 0.00108991 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75176 | 0.75176 | 0.75176 | 0.0 | 66.93 Neigh | 0.22006 | 0.22006 | 0.22006 | 0.0 | 19.59 Comm | 0.055059 | 0.055059 | 0.055059 | 0.0 | 4.90 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.03 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.08 Other | | 0.09513 | | | 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: 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 = 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 : 1578812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578812 -3554.7343 -3554.7343 2555.5931 -895.76821 635.13472 7927.4126 -3554.7343 0 1578900 -3554.747 -3554.747 -224.48585 20.305217 -358.20233 -335.56043 -3554.747 0 1579000 -3554.7471 -3554.7471 11.82053 -21.812051 29.458687 27.814955 -3554.7471 0 1579100 -3554.7471 -3554.7471 -4.8519422 -5.2394061 -9.1845679 -0.13185266 -3554.7471 0 1579200 -3554.7471 -3554.7471 -1.6721592 -0.60695832 -0.77983678 -3.6296826 -3554.7471 0 1579300 -3554.7471 -3554.7471 -0.67518489 -0.014552799 -0.87991877 -1.1310831 -3554.7471 0 1579400 -3554.7471 -3554.7471 -0.3362228 -0.025794878 -0.75500833 -0.2278652 -3554.7471 0 1579500 -3554.7471 -3554.7471 0.25056211 0.23013341 0.0069137009 0.51463922 -3554.7471 0 1579600 -3554.7471 -3554.7471 -0.0052667051 -0.0040326259 -0.034503389 0.022735899 -3554.7471 0 1579700 -3554.7471 -3554.7471 -0.00028834299 -9.3267156e-07 -0.00018815322 -0.00067594307 -3554.7471 0 1579767 -3554.7471 -3554.7471 6.5323795e-05 7.5720254e-05 6.6161461e-05 5.408967e-05 -3554.7471 0 Loop time of 2.09223 on 1 procs for 955 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 = -3554.73431164 -3554.74709891 -3554.74709891 Force two-norm initial, final = 8.79601 1.6836e-07 Force max component initial, final = 8.40663 8.03087e-08 Final line search alpha, max atom move = 1 8.03087e-08 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5474 | 1.5474 | 1.5474 | 0.0 | 73.96 Neigh | 0.23861 | 0.23861 | 0.23861 | 0.0 | 11.40 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 5.77 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.02 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.08 Other | | 0.1834 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 182 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579767 -3554.5384 -3554.5384 1118.8176 -263.17771 253.54126 3366.0894 -3554.5384 0 1579800 -3554.5405 -3554.5405 -10.072496 -44.376574 -23.785558 37.944645 -3554.5405 0 1579900 -3554.5407 -3554.5407 -22.483364 0.20931479 -69.801231 2.1418256 -3554.5407 0 1580000 -3554.5407 -3554.5407 -5.6838768 -8.098163 0.77193314 -9.7254006 -3554.5407 0 1580100 -3554.5407 -3554.5407 -2.0765663 -1.3926197 -1.581739 -3.2553402 -3554.5407 0 1580200 -3554.5407 -3554.5407 -1.7833299 -1.564637 -2.8263062 -0.95904642 -3554.5407 0 1580300 -3554.5407 -3554.5407 0.087625508 0.17088851 0.14887744 -0.056889429 -3554.5407 0 1580400 -3554.5407 -3554.5407 0.0032095259 0.0062322573 -0.014211625 0.017607946 -3554.5407 0 1580500 -3554.5407 -3554.5407 0.00017334086 0.0017414295 -0.0015043559 0.00028294897 -3554.5407 0 1580600 -3554.5407 -3554.5407 9.9708709e-07 5.6336723e-06 -4.3726314e-06 1.7302204e-06 -3554.5407 0 1580612 -3554.5407 -3554.5407 -5.3311341e-07 -5.6940112e-06 -1.5511471e-06 5.6458181e-06 -3554.5407 0 Loop time of 2.41989 on 1 procs for 845 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 = -3554.53836416 -3554.54073218 -3554.54073218 Force two-norm initial, final = 3.72363 1.04696e-08 Force max component initial, final = 3.57002 6.03933e-09 Final line search alpha, max atom move = 1 6.03933e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7521 | 1.7521 | 1.7521 | 0.0 | 72.40 Neigh | 0.30604 | 0.30604 | 0.30604 | 0.0 | 12.65 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 4.53 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.02 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.07 Other | | 0.2501 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 206 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 : 1580612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580612 -3554.6079 -3554.6079 -361.13263 83.723463 -42.336204 -1124.7851 -3554.6079 0 1580700 -3554.6081 -3554.6081 -3.0486916 6.1314409 29.379273 -44.656788 -3554.6081 0 1580800 -3554.6081 -3554.6081 -0.23817383 1.2134767 0.062460622 -1.9904588 -3554.6081 0 1580900 -3554.6081 -3554.6081 -0.017823026 0.042126762 0.029890049 -0.12548589 -3554.6081 0 1581000 -3554.6081 -3554.6081 -0.0014696575 -0.0043751627 -0.015573949 0.015540139 -3554.6081 0 1581003 -3554.6081 -3554.6081 0.0023873819 -0.0028809583 0.0046505246 0.0053925793 -3554.6081 0 Loop time of 1.24066 on 1 procs for 391 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 = -3554.6078637 -3554.60810536 -3554.60810536 Force two-norm initial, final = 1.2355 1.75199e-05 Force max component initial, final = 1.193 5.7196e-06 Final line search alpha, max atom move = 1 5.7196e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92258 | 0.92258 | 0.92258 | 0.0 | 74.36 Neigh | 0.16225 | 0.16225 | 0.16225 | 0.0 | 13.08 Comm | 0.058356 | 0.058356 | 0.058356 | 0.0 | 4.70 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0038722 | 0.0038722 | 0.0038722 | 0.0 | 0.31 Other | | 0.09345 | | | 7.53 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581003 -3554.9433 -3554.9433 -1641.5825 719.89789 -386.23762 -5258.4078 -3554.9433 0 1581100 -3554.9494 -3554.9494 42.711481 43.209548 44.831901 40.092993 -3554.9494 0 1581200 -3554.9494 -3554.9494 4.7662352 4.5030445 4.8863504 4.9093106 -3554.9494 0 1581300 -3554.9494 -3554.9494 -8.1227653 3.5250235 -8.7571008 -19.136218 -3554.9494 0 1581400 -3554.9494 -3554.9494 0.29456528 0.30701851 0.8888328 -0.31215546 -3554.9494 0 1581500 -3554.9494 -3554.9494 0.74393809 0.42408611 -0.23501657 2.0427447 -3554.9494 0 1581600 -3554.9494 -3554.9494 0.22504275 -0.22208581 0.31221395 0.5850001 -3554.9494 0 1581681 -3554.9494 -3554.9494 -0.58728889 -0.99744318 -0.59608487 -0.16833862 -3554.9494 0 Loop time of 2.72447 on 1 procs for 678 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 = -3554.94334662 -3554.94941121 -3554.94941121 Force two-norm initial, final = 5.85369 0.00137719 Force max component initial, final = 5.57719 0.00105781 Final line search alpha, max atom move = 1 0.00105781 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9202 | 1.9202 | 1.9202 | 0.0 | 70.48 Neigh | 0.41519 | 0.41519 | 0.41519 | 0.0 | 15.24 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 5.02 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.05 Other | | 0.2505 | | | 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: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 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 : 1581681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581681 -3555.546 -3555.546 -2995.8313 1118.6691 -691.10113 -9415.0617 -3555.546 0 1581700 -3555.5628 -3555.5628 917.14167 316.758 1555.659 879.00799 -3555.5628 0 1581800 -3555.5657 -3555.5657 28.41884 -41.471282 48.486771 78.241033 -3555.5657 0 1581900 -3555.5657 -3555.5657 2.1134894 28.738973 -11.349627 -11.048878 -3555.5657 0 1582000 -3555.5657 -3555.5657 -3.6592602 -5.0171537 -2.485453 -3.4751738 -3555.5657 0 1582100 -3555.5657 -3555.5657 -0.66812121 -1.4515491 0.75405247 -1.306867 -3555.5657 0 1582200 -3555.5657 -3555.5657 -1.2842602 0.22829655 -2.371291 -1.7097862 -3555.5657 0 1582300 -3555.5657 -3555.5657 0.34341448 -0.02395989 1.0924996 -0.038296219 -3555.5657 0 1582400 -3555.5657 -3555.5657 -0.038933886 0.56246435 -0.53898899 -0.14027701 -3555.5657 0 1582500 -3555.5657 -3555.5657 -0.013648122 -0.026105802 -0.0052196991 -0.0096188655 -3555.5657 0 1582544 -3555.5657 -3555.5657 -0.0055822232 0.026775567 -0.040891025 -0.0026312118 -3555.5657 0 Loop time of 2.93195 on 1 procs for 863 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 = -3555.54601976 -3555.56574058 -3555.56574058 Force two-norm initial, final = 10.4565 5.34062e-05 Force max component initial, final = 9.98498 4.33602e-05 Final line search alpha, max atom move = 1 4.33602e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0324 | 2.0324 | 2.0324 | 0.0 | 69.32 Neigh | 0.41224 | 0.41224 | 0.41224 | 0.0 | 14.06 Comm | 0.18889 | 0.18889 | 0.18889 | 0.0 | 6.44 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.02 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.06 Other | | 0.296 | | | 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: 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 = 212 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 : 1582544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582544 -3556.42 -3556.42 -4396.517 1417.8478 -1085.1675 -13522.231 -3556.42 0 1582600 -3556.4597 -3556.4597 -232.25001 408.46909 -43.247475 -1061.9716 -3556.4597 0 1582700 -3556.4611 -3556.4611 -275.60962 -429.92723 -259.79343 -137.1082 -3556.4611 0 1582800 -3556.4611 -3556.4611 -6.181742 -0.71870525 18.914174 -36.740695 -3556.4611 0 1582900 -3556.4611 -3556.4611 -1.9827152 12.475579 -11.988323 -6.4354016 -3556.4611 0 1583000 -3556.4611 -3556.4611 0.51059815 2.4394779 0.081731182 -0.98941467 -3556.4611 0 1583100 -3556.4611 -3556.4611 -0.06845885 -0.23118295 0.66246244 -0.63665604 -3556.4611 0 1583200 -3556.4611 -3556.4611 -0.0075402735 -0.011894334 -0.0063030523 -0.0044234338 -3556.4611 0 1583300 -3556.4611 -3556.4611 -0.00010440951 -0.00038100116 -0.00033497025 0.00040274288 -3556.4611 0 1583400 -3556.4611 -3556.4611 4.7715078e-07 6.5692217e-07 5.9936262e-07 1.7516754e-07 -3556.4611 0 1583422 -3556.4611 -3556.4611 -2.0473242e-07 3.0900979e-07 -2.0111073e-07 -7.2209633e-07 -3556.4611 0 Loop time of 3.00947 on 1 procs for 878 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 = -3556.42003124 -3556.46109502 -3556.46109502 Force two-norm initial, final = 14.9976 9.7144e-10 Force max component initial, final = 14.3385 7.6569e-10 Final line search alpha, max atom move = 1 7.6569e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0355 | 2.0355 | 2.0355 | 0.0 | 67.63 Neigh | 0.498 | 0.498 | 0.498 | 0.0 | 16.55 Comm | 0.16078 | 0.16078 | 0.16078 | 0.0 | 5.34 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.02 Modify | 0.0020514 | 0.0020514 | 0.0020514 | 0.0 | 0.07 Other | | 0.3127 | | | 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: 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 = 300 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 : 1583422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583422 -3557.5691 -3557.5691 -5617.2848 1767.6715 -1286.6908 -17332.835 -3557.5691 0 1583500 -3557.6371 -3557.6371 -131.80174 950.8122 -977.20864 -369.00877 -3557.6371 0 1583600 -3557.6382 -3557.6382 -28.561324 2.1220163 -57.36709 -30.438898 -3557.6382 0 1583700 -3557.6383 -3557.6383 -21.576578 -44.28364 25.082481 -45.528574 -3557.6383 0 1583800 -3557.6383 -3557.6383 -1.0222658 -12.634474 -0.12793447 9.6956108 -3557.6383 0 1583893 -3557.6383 -3557.6383 -0.021469102 0.13634522 -0.8602922 0.65953967 -3557.6383 0 Loop time of 2.46511 on 1 procs for 471 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.56914937 -3557.63825953 -3557.63825953 Force two-norm initial, final = 19.2155 0.00124178 Force max component initial, final = 18.375 0.000911777 Final line search alpha, max atom move = 1 0.000911777 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 60.45 Neigh | 0.64394 | 0.64394 | 0.64394 | 0.0 | 26.12 Comm | 0.13911 | 0.13911 | 0.13911 | 0.0 | 5.64 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.05 Other | | 0.1907 | | | 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: 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 = 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 : 1583893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583893 -3558.9918 -3558.9918 -6792.2201 1973.2332 -1613.9794 -20735.914 -3558.9918 0 1583900 -3559.0609 -3559.0609 880.79357 862.7691 1296.1069 483.50466 -3559.0609 0 1584000 -3559.0929 -3559.0929 -73.568096 190.45487 -439.61856 28.459409 -3559.0929 0 1584100 -3559.0935 -3559.0935 9.0777403 4.721952 -3.0199488 25.531218 -3559.0935 0 1584200 -3559.0936 -3559.0936 -32.946849 6.9638616 -36.589791 -69.214616 -3559.0936 0 1584300 -3559.0936 -3559.0936 -2.4464386 -0.70689542 -11.5658 4.9333796 -3559.0936 0 1584400 -3559.0936 -3559.0936 1.0873399 1.0573073 0.57325659 1.6314559 -3559.0936 0 1584500 -3559.0936 -3559.0936 0.070390565 0.050546963 0.029696361 0.13092837 -3559.0936 0 1584600 -3559.0936 -3559.0936 0.0020565176 0.0027228628 0.0023633722 0.0010833177 -3559.0936 0 1584700 -3559.0936 -3559.0936 2.510661e-06 2.8262622e-06 3.7335298e-06 9.7219112e-07 -3559.0936 0 1584732 -3559.0936 -3559.0936 5.7943409e-08 1.1672917e-07 8.4633237e-08 -2.7532183e-08 -3559.0936 0 Loop time of 2.84246 on 1 procs for 839 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 = -3558.99181544 -3559.09356384 -3559.09356384 Force two-norm initial, final = 22.9947 3.77406e-10 Force max component initial, final = 21.9763 1.23662e-10 Final line search alpha, max atom move = 1 1.23662e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7131 | 1.7131 | 1.7131 | 0.0 | 60.27 Neigh | 0.6749 | 0.6749 | 0.6749 | 0.0 | 23.74 Comm | 0.15731 | 0.15731 | 0.15731 | 0.0 | 5.53 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.02 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.06 Other | | 0.295 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 280 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584732 -3560.6694 -3560.6694 -7743.2834 2242.0361 -1803.0647 -23668.822 -3560.6694 0 1584800 -3560.8029 -3560.8029 20.996687 302.31813 55.738895 -295.06696 -3560.8029 0 1584900 -3560.8056 -3560.8056 -44.549782 -63.329757 48.696932 -119.01652 -3560.8056 0 1585000 -3560.8056 -3560.8056 -3.577526 -7.6697455 0.23869925 -3.3015319 -3560.8056 0 1585100 -3560.8056 -3560.8056 2.3512411 1.4842997 3.4681031 2.1013206 -3560.8056 0 1585200 -3560.8056 -3560.8056 1.1199766 3.8901704 -1.0363928 0.50615223 -3560.8056 0 1585300 -3560.8056 -3560.8056 0.98744925 -0.90771586 2.4354839 1.4345797 -3560.8056 0 1585400 -3560.8056 -3560.8056 0.032937302 0.034338803 0.013116516 0.051356586 -3560.8056 0 1585500 -3560.8056 -3560.8056 -0.00011090051 -0.0015070409 0.00090998178 0.00026435762 -3560.8056 0 1585543 -3560.8056 -3560.8056 -3.1998841e-05 -7.7359987e-05 -0.00012647875 0.00010784222 -3560.8056 0 Loop time of 1.8648 on 1 procs for 811 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 = -3560.66942323 -3560.80564147 -3560.80564147 Force two-norm initial, final = 26.2574 2.23715e-07 Force max component initial, final = 25.0758 1.33951e-07 Final line search alpha, max atom move = 1 1.33951e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 66.60 Neigh | 0.35016 | 0.35016 | 0.35016 | 0.0 | 18.78 Comm | 0.095474 | 0.095474 | 0.095474 | 0.0 | 5.12 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.07 Other | | 0.1755 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1585543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585543 -3562.5603 -3562.5603 -8584.5608 2253.4775 -1948.3416 -26058.818 -3562.5603 0 1585600 -3562.7202 -3562.7202 352.00205 391.34976 867.09102 -202.43464 -3562.7202 0 1585700 -3562.7267 -3562.7267 -35.918308 -4.6617372 25.207273 -128.30046 -3562.7267 0 1585800 -3562.7269 -3562.7269 -88.235195 -16.852753 -122.76445 -125.08838 -3562.7269 0 1585900 -3562.727 -3562.727 -2.8954083 -2.8796853 -4.2400347 -1.5665048 -3562.727 0 1586000 -3562.727 -3562.727 -0.83853447 0.66141482 1.0681312 -4.2451495 -3562.727 0 1586100 -3562.727 -3562.727 3.5121626 5.6778346 1.764978 3.093675 -3562.727 0 1586200 -3562.727 -3562.727 0.0022817633 0.067983939 -0.027190685 -0.033947964 -3562.727 0 1586300 -3562.727 -3562.727 0.04271086 0.057455456 0.010769887 0.059907236 -3562.727 0 1586400 -3562.727 -3562.727 0.0044537317 0.0049430897 0.010763493 -0.0023453878 -3562.727 0 1586500 -3562.727 -3562.727 0.00019413384 0.00023355826 0.00024550366 0.00010333959 -3562.727 0 1586600 -3562.727 -3562.727 4.2477503e-06 4.506036e-06 4.4055879e-06 3.8316269e-06 -3562.727 0 1586604 -3562.727 -3562.727 5.9514602e-06 4.2770575e-06 9.3868121e-06 4.1905111e-06 -3562.727 0 Loop time of 3.38108 on 1 procs for 1061 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 = -3562.5603296 -3562.72696414 -3562.72696414 Force two-norm initial, final = 28.8816 1.19519e-08 Force max component initial, final = 27.597 9.93715e-09 Final line search alpha, max atom move = 1 9.93715e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2503 | 2.2503 | 2.2503 | 0.0 | 66.56 Neigh | 0.69628 | 0.69628 | 0.69628 | 0.0 | 20.59 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 4.32 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.01 Modify | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 0.06 Other | | 0.286 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 274 Dangerous builds = 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 : 1586604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586604 -3564.5789 -3564.5789 -8893.8725 2140.5175 -2093.4299 -26728.705 -3564.5789 0 1586700 -3564.7577 -3564.7577 129.95218 326.83806 249.18761 -186.16911 -3564.7577 0 1586800 -3564.7595 -3564.7595 20.838656 35.915318 52.754156 -26.153506 -3564.7595 0 1586900 -3564.7596 -3564.7596 1.4598929 14.565382 -10.992912 0.80720852 -3564.7596 0 1587000 -3564.7596 -3564.7596 -3.9745437 -7.8693011 -11.051588 6.9972576 -3564.7596 0 1587100 -3564.7597 -3564.7597 -0.39517451 -0.33983306 -0.44743963 -0.39825083 -3564.7597 0 1587200 -3564.7597 -3564.7597 -1.7692307 -2.1965979 -1.5801004 -1.5309938 -3564.7597 0 1587300 -3564.7597 -3564.7597 -0.050497022 -0.040954136 -0.090749644 -0.019787286 -3564.7597 0 1587400 -3564.7597 -3564.7597 -1.1418139e-06 8.7966291e-07 -2.6689123e-06 -1.6361923e-06 -3564.7597 0 1587482 -3564.7597 -3564.7597 2.3157582e-08 4.4821884e-09 5.6197479e-08 8.7930779e-09 -3564.7597 0 Loop time of 2.97059 on 1 procs for 878 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 = -3564.57893681 -3564.75965089 -3564.75965089 Force two-norm initial, final = 29.6473 9.71163e-11 Force max component initial, final = 28.2941 5.94668e-11 Final line search alpha, max atom move = 1 5.94668e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8554 | 1.8554 | 1.8554 | 0.0 | 62.46 Neigh | 0.62228 | 0.62228 | 0.62228 | 0.0 | 20.95 Comm | 0.16347 | 0.16347 | 0.16347 | 0.0 | 5.50 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.02 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.06 Other | | 0.3272 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 304 Dangerous builds = 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 : 1587482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587482 -3566.5615 -3566.5615 -8520.0896 1913.921 -2090.6854 -25383.505 -3566.5615 0 1587500 -3566.705 -3566.705 758.18624 1499.6172 -1936.382 2711.3235 -3566.705 0 1587600 -3566.7258 -3566.7258 -134.73857 -144.12962 8.1268025 -268.21288 -3566.7258 0 1587700 -3566.7274 -3566.7274 -53.859105 37.92992 -68.917787 -130.58945 -3566.7274 0 1587800 -3566.7274 -3566.7274 -20.258999 32.989082 -25.265484 -68.500595 -3566.7274 0 1587900 -3566.7274 -3566.7274 -16.116695 -36.593436 1.376641 -13.13329 -3566.7274 0 1587991 -3566.7274 -3566.7274 1.0171984 1.559869 1.4477599 0.043966313 -3566.7274 0 Loop time of 2.45681 on 1 procs for 509 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 = -3566.56147163 -3566.72740122 -3566.72740122 Force two-norm initial, final = 28.1753 0.00242794 Force max component initial, final = 26.8585 0.00164961 Final line search alpha, max atom move = 1 0.00164961 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.47 | 1.47 | 1.47 | 0.0 | 59.83 Neigh | 0.69953 | 0.69953 | 0.69953 | 0.0 | 28.47 Comm | 0.09144 | 0.09144 | 0.09144 | 0.0 | 3.72 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.06 Other | | 0.1942 | | | 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: 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 = 280 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587991 -3568.252 -3568.252 -7230.6809 1334.1445 -1714.2394 -21311.948 -3568.252 0 1588000 -3568.3411 -3568.3411 -12551.326 -11791.775 -19502.153 -6360.0511 -3568.3411 0 1588100 -3568.3663 -3568.3663 41.713442 -315.4265 319.48065 121.08617 -3568.3663 0 1588200 -3568.3668 -3568.3668 -66.027865 -147.03836 -206.73048 155.68524 -3568.3668 0 1588300 -3568.3668 -3568.3668 0.019741582 -39.65918 50.260477 -10.542072 -3568.3668 0 1588400 -3568.3668 -3568.3668 1.8852537 -0.38726678 1.2238583 4.8191695 -3568.3668 0 1588500 -3568.3668 -3568.3668 0.65378632 0.66684034 0.91415377 0.38036485 -3568.3668 0 1588532 -3568.3668 -3568.3668 0.28729546 0.27929991 0.3006491 0.28193738 -3568.3668 0 Loop time of 1.81208 on 1 procs for 541 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 = -3568.25203437 -3568.36684765 -3568.36684765 Force two-norm initial, final = 23.6258 0.000730049 Force max component initial, final = 22.5412 0.000317906 Final line search alpha, max atom move = 1 0.000317906 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 57.11 Neigh | 0.54527 | 0.54527 | 0.54527 | 0.0 | 30.09 Comm | 0.099312 | 0.099312 | 0.099312 | 0.0 | 5.48 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.06 Other | | 0.1311 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 288 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 : 1588532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588532 -3569.321 -3569.321 -4457.8189 645.57503 -980.15198 -13038.88 -3569.321 0 1588600 -3569.3622 -3569.3622 424.16766 486.4543 594.40501 191.64368 -3569.3622 0 1588700 -3569.3637 -3569.3637 219.13932 241.9106 201.99306 213.51429 -3569.3637 0 1588800 -3569.3637 -3569.3637 -1.2725758 3.1888788 -1.1092896 -5.8973167 -3569.3637 0 1588900 -3569.3637 -3569.3637 -2.1347122 -2.9168756 -3.4780504 -0.0092106688 -3569.3637 0 1589000 -3569.3637 -3569.3637 0.33858328 -0.025082766 1.0871423 -0.046309712 -3569.3637 0 1589100 -3569.3637 -3569.3637 1.2161204 2.8398248 0.42787012 0.38066616 -3569.3637 0 1589200 -3569.3637 -3569.3637 0.18503013 0.31737504 0.14992779 0.087787548 -3569.3637 0 1589300 -3569.3637 -3569.3637 -0.0055655275 0.003960787 -0.025308587 0.0046512175 -3569.3637 0 1589400 -3569.3637 -3569.3637 0.00030413919 0.00025824474 0.00041400138 0.00024017145 -3569.3637 0 1589500 -3569.3637 -3569.3637 1.4976575e-06 2.2500635e-06 1.0071042e-06 1.2358047e-06 -3569.3637 0 1589531 -3569.3637 -3569.3637 6.0680227e-08 -8.6433745e-09 1.3619287e-07 5.4491184e-08 -3569.3637 0 Loop time of 3.83692 on 1 procs for 999 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 = -3569.32100834 -3569.36374624 -3569.36374624 Force two-norm initial, final = 14.4554 1.83922e-10 Force max component initial, final = 13.7864 1.43979e-10 Final line search alpha, max atom move = 1 1.43979e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8807 | 2.8807 | 2.8807 | 0.0 | 75.08 Neigh | 0.37323 | 0.37323 | 0.37323 | 0.0 | 9.73 Comm | 0.15192 | 0.15192 | 0.15192 | 0.0 | 3.96 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.01 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.05 Other | | 0.4288 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589531 -3569.4778 -3569.4778 -491.35091 -74.60551 125.91334 -1525.3606 -3569.4778 0 1589600 -3569.4784 -3569.4784 -7.5716949 -1.9357948 -10.751982 -10.027307 -3569.4784 0 1589700 -3569.4784 -3569.4784 0.29694574 0.25162849 0.38521919 0.25398954 -3569.4784 0 1589800 -3569.4784 -3569.4784 -0.078611934 -0.058606784 0.074202937 -0.25143196 -3569.4784 0 1589900 -3569.4784 -3569.4784 0.136394 0.3774866 -0.18213662 0.21383204 -3569.4784 0 1590000 -3569.4784 -3569.4784 0.00017050188 0.001355268 0.00036407624 -0.0012078386 -3569.4784 0 1590016 -3569.4784 -3569.4784 0.00017388941 0.0001638625 0.0002268911 0.00013091464 -3569.4784 0 Loop time of 1.21749 on 1 procs for 485 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 = -3569.4778315 -3569.4784118 -3569.4784118 Force two-norm initial, final = 1.69607 4.30755e-07 Force max component initial, final = 1.61251 2.39848e-07 Final line search alpha, max atom move = 1 2.39848e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9073 | 0.9073 | 0.9073 | 0.0 | 74.52 Neigh | 0.097163 | 0.097163 | 0.097163 | 0.0 | 7.98 Comm | 0.069619 | 0.069619 | 0.069619 | 0.0 | 5.72 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.07 Other | | 0.1423 | | | 11.69 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: 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 = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590016 -3568.6589 -3568.6589 3774.2951 -1019.6568 1265.6569 11076.885 -3568.6589 0 1590100 -3568.6864 -3568.6864 47.458473 -20.520775 111.2318 51.664398 -3568.6864 0 1590200 -3568.687 -3568.687 38.700589 34.318249 6.7852422 74.998275 -3568.687 0 1590300 -3568.6871 -3568.6871 4.457971 -1.5470872 10.632735 4.2882657 -3568.6871 0 1590400 -3568.6871 -3568.6871 3.5887235 4.4964291 0.72182063 5.5479208 -3568.6871 0 1590500 -3568.6871 -3568.6871 -0.73421272 -1.9614056 -0.85929086 0.61805827 -3568.6871 0 1590508 -3568.6871 -3568.6871 -0.010767432 -1.2649282 0.71195093 0.52067493 -3568.6871 0 Loop time of 1.95093 on 1 procs for 492 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 = -3568.65888442 -3568.68705691 -3568.68705691 Force two-norm initial, final = 12.357 0.00175477 Force max component initial, final = 11.7095 0.00133748 Final line search alpha, max atom move = 1 0.00133748 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 67.47 Neigh | 0.37027 | 0.37027 | 0.37027 | 0.0 | 18.98 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 5.17 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.1624 | | | 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: 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 = 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 : 1590508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590508 -3567.0939 -3567.0939 7220.5313 -2082.7555 2182.6687 21561.681 -3567.0939 0 1590600 -3567.1958 -3567.1958 -181.73773 -15.265639 398.02197 -927.96951 -3567.1958 0 1590700 -3567.1967 -3567.1967 8.6630648 25.594131 4.6936647 -4.2986014 -3567.1967 0 1590800 -3567.1967 -3567.1967 16.077634 -51.492447 57.202602 42.522747 -3567.1967 0 1590900 -3567.1967 -3567.1967 0.35743567 0.72537412 -0.064182525 0.41111542 -3567.1967 0 1591000 -3567.1967 -3567.1967 0.11686924 0.090893076 0.1648997 0.094814947 -3567.1967 0 1591100 -3567.1967 -3567.1967 0.00086928609 -0.00074034871 0.0012995081 0.0020486989 -3567.1967 0 1591200 -3567.1967 -3567.1967 0.0014215367 0.0018019826 0.00089328644 0.0015693411 -3567.1967 0 1591300 -3567.1967 -3567.1967 -1.66275e-07 -4.2613948e-07 6.4733604e-08 -1.3741914e-07 -3567.1967 0 1591357 -3567.1967 -3567.1967 -4.194595e-09 8.7680366e-09 1.0216758e-07 -1.235194e-07 -3567.1967 0 Loop time of 2.80118 on 1 procs for 849 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 = -3567.09391182 -3567.19673301 -3567.19673301 Force two-norm initial, final = 24.042 2.68168e-10 Force max component initial, final = 22.7965 1.30584e-10 Final line search alpha, max atom move = 1 1.30584e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8964 | 1.8964 | 1.8964 | 0.0 | 67.70 Neigh | 0.58867 | 0.58867 | 0.58867 | 0.0 | 21.01 Comm | 0.13707 | 0.13707 | 0.13707 | 0.0 | 4.89 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.05 Other | | 0.1772 | | | 6.33 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 253 Dangerous builds = 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 : 1591357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591357 -3565.1512 -3565.1512 9538.5716 -2464.8698 2748.037 28332.548 -3565.1512 0 1591400 -3565.3099 -3565.3099 -2048.1347 -2526.6805 -499.57137 -3118.1523 -3565.3099 0 1591500 -3565.319 -3565.319 -435.93117 -140.63932 -221.82016 -945.33403 -3565.319 0 1591600 -3565.3196 -3565.3196 8.9155808 0.34962357 -5.2929531 31.690072 -3565.3196 0 1591700 -3565.3196 -3565.3196 1.3178397 2.7222172 -1.6992939 2.9305958 -3565.3196 0 1591800 -3565.3196 -3565.3196 -0.27280013 -0.25289166 -0.27744976 -0.28805897 -3565.3196 0 1591900 -3565.3196 -3565.3196 0.0038025973 -0.11282427 -0.04221787 0.16644993 -3565.3196 0 1592000 -3565.3196 -3565.3196 -0.016218321 -0.063233922 -0.029933437 0.044512395 -3565.3196 0 1592100 -3565.3196 -3565.3196 -0.022884788 -0.059150873 0.01791628 -0.02741977 -3565.3196 0 1592200 -3565.3196 -3565.3196 -3.8268833e-05 0.0003684451 -0.00033522051 -0.00014803109 -3565.3196 0 1592292 -3565.3196 -3565.3196 -6.5309717e-07 -7.8952955e-07 -1.3237264e-06 1.5396441e-07 -3565.3196 0 Loop time of 2.01697 on 1 procs for 935 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 = -3565.15118495 -3565.31957319 -3565.31957319 Force two-norm initial, final = 31.5257 1.78299e-09 Force max component initial, final = 29.9639 1.40038e-09 Final line search alpha, max atom move = 1 1.40038e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5379 | 1.5379 | 1.5379 | 0.0 | 76.25 Neigh | 0.22174 | 0.22174 | 0.22174 | 0.0 | 10.99 Comm | 0.078309 | 0.078309 | 0.078309 | 0.0 | 3.88 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.02 Modify | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 0.08 Other | | 0.177 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 172 Dangerous builds = 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 : 1592292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592292 -3563.1377 -3563.1377 10282.318 -2907.4175 2952.8424 30801.531 -3563.1377 0 1592300 -3563.2695 -3563.2695 -5345.8269 -2962.7815 -11489.198 -1585.5007 -3563.2695 0 1592400 -3563.3276 -3563.3276 -392.32825 -323.00441 -994.50173 140.5214 -3563.3276 0 1592500 -3563.3307 -3563.3307 -5.2174368 -0.43851795 -4.9032385 -10.310554 -3563.3307 0 1592600 -3563.3308 -3563.3308 -1.4741118 30.096856 -37.861807 3.3426152 -3563.3308 0 1592700 -3563.3308 -3563.3308 -1.5154997 -1.690529 -2.5674215 -0.28854855 -3563.3308 0 1592800 -3563.3308 -3563.3308 -0.40705041 -3.2002726 0.85570305 1.1234183 -3563.3308 0 1592900 -3563.3308 -3563.3308 0.0032189877 0.0060924956 -0.0084703611 0.012034829 -3563.3308 0 1593000 -3563.3308 -3563.3308 4.1252115e-05 -6.2104615e-05 -0.0001490929 0.00033495386 -3563.3308 0 1593100 -3563.3308 -3563.3308 -3.1120428e-08 -1.0396259e-07 1.7315313e-08 -6.7140005e-09 -3563.3308 0 1593200 -3563.3308 -3563.3308 -6.620439e-08 -1.5845747e-07 -2.7866149e-07 2.3850579e-07 -3563.3308 0 1593212 -3563.3308 -3563.3308 -8.5036721e-08 -7.0804421e-08 -3.3605465e-08 -1.5070028e-07 -3563.3308 0 Loop time of 3.11592 on 1 procs for 920 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 = -3563.13768044 -3563.33075622 -3563.33075622 Force two-norm initial, final = 34.2721 1.8787e-10 Force max component initial, final = 32.5875 1.59428e-10 Final line search alpha, max atom move = 1 1.59428e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9239 | 1.9239 | 1.9239 | 0.0 | 61.74 Neigh | 0.72719 | 0.72719 | 0.72719 | 0.0 | 23.34 Comm | 0.15617 | 0.15617 | 0.15617 | 0.0 | 5.01 Output | 0.0165 | 0.0165 | 0.0165 | 0.0 | 0.53 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.05 Other | | 0.2905 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 317 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593212 -3564.4421 -3564.4421 -5391.9186 -1120.366 835.41229 -15890.802 -3564.4421 0 1593300 -3564.5016 -3564.5016 -158.02701 -166.73639 -138.27216 -169.07248 -3564.5016 0 1593400 -3564.5029 -3564.5029 45.00422 100.43563 2.1220474 32.45498 -3564.5029 0 1593500 -3564.5029 -3564.5029 -12.633349 -17.931149 -9.5631233 -10.405774 -3564.5029 0 1593600 -3564.5029 -3564.5029 4.7268047 6.4924721 3.7993311 3.888611 -3564.5029 0 1593700 -3564.5029 -3564.5029 2.4949217 -3.4819925 11.024131 -0.057373142 -3564.5029 0 1593800 -3564.5029 -3564.5029 -1.0265906 0.12280562 -3.3538122 0.15123463 -3564.5029 0 1593900 -3564.5029 -3564.5029 -0.0044647488 -0.047730952 0.014382189 0.019954516 -3564.5029 0 1594000 -3564.5029 -3564.5029 3.8651265e-07 -1.6937253e-06 -2.040787e-06 4.8940502e-06 -3564.5029 0 1594100 -3564.5029 -3564.5029 -3.1247149e-07 -2.318388e-07 -2.5483527e-07 -4.507404e-07 -3564.5029 0 1594119 -3564.5029 -3564.5029 -9.6879315e-09 1.4529048e-08 -7.1037425e-08 2.7444582e-08 -3564.5029 0 Loop time of 3.34202 on 1 procs for 907 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 = -3564.44213896 -3564.50289872 -3564.50289872 Force two-norm initial, final = 17.5889 1.36132e-10 Force max component initial, final = 16.8192 7.51662e-11 Final line search alpha, max atom move = 1 7.51662e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3136 | 2.3136 | 2.3136 | 0.0 | 69.23 Neigh | 0.51707 | 0.51707 | 0.51707 | 0.0 | 15.47 Comm | 0.20439 | 0.20439 | 0.20439 | 0.0 | 6.12 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.01 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.05 Other | | 0.3049 | | | 9.12 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: 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 = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594119 -3562.4703 -3562.4703 9579.3631 -3382.3459 3283.3603 28837.075 -3562.4703 0 1594200 -3562.6359 -3562.6359 -272.52485 -713.50243 -0.80567261 -103.26644 -3562.6359 0 1594300 -3562.64 -3562.64 -50.137494 -22.537112 -136.43793 8.5625608 -3562.64 0 1594400 -3562.6401 -3562.6401 -33.750175 -56.978939 -9.8235237 -34.448062 -3562.6401 0 1594500 -3562.6401 -3562.6401 -11.255163 -20.510004 14.445095 -27.70058 -3562.6401 0 1594600 -3562.6401 -3562.6401 -0.12683318 -0.26832449 -0.56813814 0.45596309 -3562.6401 0 1594700 -3562.6401 -3562.6401 0.038153273 -0.018674531 -0.39975322 0.53288757 -3562.6401 0 1594800 -3562.6401 -3562.6401 0.044819761 0.04868387 -0.013953575 0.099728989 -3562.6401 0 1594900 -3562.6401 -3562.6401 0.0001994562 0.0011046044 -0.00075269641 0.00024646058 -3562.6401 0 1595000 -3562.6401 -3562.6401 -3.535177e-06 -3.0715847e-06 -2.5725214e-06 -4.9614248e-06 -3562.6401 0 1595100 -3562.6401 -3562.6401 -2.0705513e-07 -1.8829187e-07 -3.2433655e-07 -1.0853698e-07 -3562.6401 0 1595105 -3562.6401 -3562.6401 2.4953283e-08 -3.0891431e-07 1.0856759e-07 2.7520657e-07 -3562.6401 0 Loop time of 3.38992 on 1 procs for 986 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 = -3562.47026029 -3562.64007732 -3562.64007732 Force two-norm initial, final = 32.2108 5.28346e-10 Force max component initial, final = 30.5142 3.27049e-10 Final line search alpha, max atom move = 1 3.27049e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4313 | 2.4313 | 2.4313 | 0.0 | 71.72 Neigh | 0.48673 | 0.48673 | 0.48673 | 0.0 | 14.36 Comm | 0.15933 | 0.15933 | 0.15933 | 0.0 | 4.70 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.02 Modify | 0.0017223 | 0.0017223 | 0.0017223 | 0.0 | 0.05 Other | | 0.3103 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 233 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 : 1595105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595105 -3560.7947 -3560.7947 8880.982 -3078.7953 2915.8613 26805.88 -3560.7947 0 1595200 -3560.938 -3560.938 804.29032 1579.511 312.66393 520.69607 -3560.938 0 1595300 -3560.9396 -3560.9396 -4.4131705 -61.794574 79.997533 -31.442469 -3560.9396 0 1595400 -3560.9396 -3560.9396 5.4391343 -3.4993498 42.268074 -22.451321 -3560.9396 0 1595500 -3560.9396 -3560.9396 1.7260799 4.1114958 -2.2282953 3.2950393 -3560.9396 0 1595600 -3560.9396 -3560.9396 -0.61049078 -0.85316493 -0.6382593 -0.3400481 -3560.9396 0 1595700 -3560.9396 -3560.9396 -0.043397826 0.0090247237 -0.056168177 -0.083050025 -3560.9396 0 1595800 -3560.9396 -3560.9396 -0.0062988837 -0.016005157 -0.0018434557 -0.0010480388 -3560.9396 0 1595840 -3560.9396 -3560.9396 0.005536354 0.005510514 0.0052842988 0.0058142491 -3560.9396 0 Loop time of 2.57333 on 1 procs for 735 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 = -3560.79474938 -3560.9396476 -3560.9396476 Force two-norm initial, final = 29.8978 1.0191e-05 Force max component initial, final = 28.3763 6.15467e-06 Final line search alpha, max atom move = 1 6.15467e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7339 | 1.7339 | 1.7339 | 0.0 | 67.38 Neigh | 0.49008 | 0.49008 | 0.49008 | 0.0 | 19.04 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 4.32 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.07 Other | | 0.2362 | | | 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: 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 = 261 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 : 1595840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595840 -3559.3614 -3559.3614 7706.803 -2676.7764 2438.332 23358.853 -3559.3614 0 1595900 -3559.4684 -3559.4684 226.4765 264.70035 64.682038 350.04711 -3559.4684 0 1596000 -3559.4713 -3559.4713 -118.95795 -307.3076 -167.80203 118.23579 -3559.4713 0 1596100 -3559.4713 -3559.4713 10.54365 9.8877351 -7.8781623 29.621377 -3559.4713 0 1596200 -3559.4713 -3559.4713 -0.42862538 8.4617356 -5.1993533 -4.5482585 -3559.4713 0 1596300 -3559.4713 -3559.4713 -1.6102857 -0.28408407 -3.3575875 -1.1891857 -3559.4713 0 1596400 -3559.4713 -3559.4713 -0.59611071 -0.94879302 -1.167776 0.32823684 -3559.4713 0 1596500 -3559.4713 -3559.4713 -0.036949072 -0.01598015 -0.030653242 -0.064213823 -3559.4713 0 1596600 -3559.4713 -3559.4713 -0.086128669 -0.077214834 -0.062527974 -0.1186432 -3559.4713 0 1596641 -3559.4713 -3559.4713 -0.00036764299 -0.00046287967 -0.00043393564 -0.00020611367 -3559.4713 0 Loop time of 3.20635 on 1 procs for 801 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 = -3559.36141762 -3559.47131411 -3559.47131411 Force two-norm initial, final = 26.0284 2.56179e-06 Force max component initial, final = 24.7367 5.72029e-07 Final line search alpha, max atom move = 1 5.72029e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 65.56 Neigh | 0.6817 | 0.6817 | 0.6817 | 0.0 | 21.26 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 4.02 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.05 Other | | 0.2919 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 1596641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596641 -3558.197 -3558.197 6294.7082 -2232.6144 1964.9955 19151.743 -3558.197 0 1596700 -3558.2684 -3558.2684 -121.90974 -136.14487 -114.27576 -115.30858 -3558.2684 0 1596800 -3558.2713 -3558.2713 -19.572111 -37.25739 -9.5249612 -11.933982 -3558.2713 0 1596900 -3558.2714 -3558.2714 14.197399 11.686764 7.8677823 23.03765 -3558.2714 0 1597000 -3558.2714 -3558.2714 3.6427018 0.87775716 6.2191674 3.8311809 -3558.2714 0 1597100 -3558.2714 -3558.2714 -0.0065761011 0.41104227 0.12785641 -0.55862698 -3558.2714 0 1597200 -3558.2714 -3558.2714 -0.1296214 0.09325495 -0.069893025 -0.41222612 -3558.2714 0 1597300 -3558.2714 -3558.2714 -0.07370369 -0.16370205 -0.049657189 -0.0077518354 -3558.2714 0 1597400 -3558.2714 -3558.2714 0.0710874 0.084099803 0.16600687 -0.036844476 -3558.2714 0 1597500 -3558.2714 -3558.2714 -0.00044716378 0.0028610473 -0.0024178029 -0.0017847357 -3558.2714 0 1597600 -3558.2714 -3558.2714 -0.00044679423 0.00097676918 -0.0011855799 -0.001131572 -3558.2714 0 1597700 -3558.2714 -3558.2714 4.3869236e-08 1.325746e-06 -7.3283128e-07 -4.6130696e-07 -3558.2714 0 1597800 -3558.2714 -3558.2714 2.7793504e-07 -7.607592e-09 1.0072543e-06 -1.6584155e-07 -3558.2714 0 1597849 -3558.2714 -3558.2714 1.1426767e-07 -1.1917226e-07 3.4541418e-07 1.1656109e-07 -3558.2714 0 Loop time of 3.79234 on 1 procs for 1208 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 = -3558.19697526 -3558.27140674 -3558.27140674 Force two-norm initial, final = 21.336 5.20167e-10 Force max component initial, final = 20.2884 3.66007e-10 Final line search alpha, max atom move = 1 3.66007e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6291 | 2.6291 | 2.6291 | 0.0 | 69.33 Neigh | 0.57897 | 0.57897 | 0.57897 | 0.0 | 15.27 Comm | 0.20325 | 0.20325 | 0.20325 | 0.0 | 5.36 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.02 Modify | 0.0022092 | 0.0022092 | 0.0022092 | 0.0 | 0.06 Other | | 0.3782 | | | 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: 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 = 243 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 : 1597849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597849 -3557.3074 -3557.3074 4781.3077 -1789.6158 1466.973 14666.566 -3557.3074 0 1597900 -3557.3497 -3557.3497 -214.95101 -23.286479 -132.21347 -489.35307 -3557.3497 0 1598000 -3557.3515 -3557.3515 153.80895 79.613208 270.67382 111.13983 -3557.3515 0 1598100 -3557.3515 -3557.3515 2.7242038 1.0835012 3.7886012 3.3005089 -3557.3515 0 1598200 -3557.3515 -3557.3515 0.76608193 0.7875992 0.75903444 0.75161214 -3557.3515 0 1598300 -3557.3515 -3557.3515 -0.1075672 -0.27949033 -0.43209411 0.38888285 -3557.3515 0 1598400 -3557.3515 -3557.3515 0.37200776 0.34738751 0.15636192 0.61227384 -3557.3515 0 1598500 -3557.3515 -3557.3515 0.073249497 0.33500184 -0.32151567 0.20626232 -3557.3515 0 1598600 -3557.3515 -3557.3515 -0.12520367 -0.13297459 -0.31740105 0.074764612 -3557.3515 0 1598690 -3557.3515 -3557.3515 -0.033741373 0.018796168 0.036649666 -0.15666995 -3557.3515 0 Loop time of 2.85518 on 1 procs for 841 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 = -3557.30743243 -3557.35153869 -3557.35153869 Force two-norm initial, final = 16.3407 0.000192438 Force max component initial, final = 15.5414 0.000166014 Final line search alpha, max atom move = 1 0.000166014 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.177 | 2.177 | 2.177 | 0.0 | 76.25 Neigh | 0.3001 | 0.3001 | 0.3001 | 0.0 | 10.51 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 3.76 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.02 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.05 Other | | 0.2688 | | | 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: 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 = 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 : 1598690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598690 -3556.6952 -3556.6952 3335.8651 -1352.1791 1050.0811 10309.693 -3556.6952 0 1598700 -3556.7121 -3556.7121 2501.022 4274.1744 2090.5056 1138.3861 -3556.7121 0 1598800 -3556.7162 -3556.7162 178.8168 -606.69805 503.70866 639.43979 -3556.7162 0 1598900 -3556.7166 -3556.7166 -65.82079 -116.31814 -41.113148 -40.031078 -3556.7166 0 1599000 -3556.7166 -3556.7166 -35.426334 -25.022934 -39.258374 -41.997693 -3556.7166 0 1599100 -3556.7166 -3556.7166 2.1563126 0.93463216 2.977927 2.5563786 -3556.7166 0 1599200 -3556.7166 -3556.7166 0.21269127 0.12384577 0.44701105 0.067216987 -3556.7166 0 1599300 -3556.7166 -3556.7166 -0.0048633136 -0.0071572641 -0.0046083384 -0.0028243384 -3556.7166 0 1599400 -3556.7166 -3556.7166 -8.5419121e-05 -8.9898727e-05 -8.4540967e-05 -8.1817668e-05 -3556.7166 0 1599500 -3556.7166 -3556.7166 1.8487298e-07 -6.3513241e-07 7.938044e-07 3.9594695e-07 -3556.7166 0 1599532 -3556.7166 -3556.7166 1.6691468e-07 -1.1738991e-07 1.5535365e-07 4.627803e-07 -3556.7166 0 Loop time of 2.2357 on 1 procs for 842 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 = -3556.69520848 -3556.71662575 -3556.71662575 Force two-norm initial, final = 11.4829 5.47328e-10 Force max component initial, final = 10.9271 4.90493e-10 Final line search alpha, max atom move = 1 4.90493e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5481 | 1.5481 | 1.5481 | 0.0 | 69.24 Neigh | 0.3659 | 0.3659 | 0.3659 | 0.0 | 16.37 Comm | 0.081608 | 0.081608 | 0.081608 | 0.0 | 3.65 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.02 Modify | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.78 Other | | 0.2222 | | | 9.94 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: 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 = 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 : 1599532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599532 -3556.3587 -3556.3587 1857.5092 -571.44384 549.96363 5594.0079 -3556.3587 0 1599600 -3556.3651 -3556.3651 -310.77683 -286.90556 -201.00833 -444.41662 -3556.3651 0 1599700 -3556.3653 -3556.3653 -9.7321375 -3.1183997 -19.365789 -6.7122235 -3556.3653 0 1599800 -3556.3653 -3556.3653 0.093305979 -1.083817 -0.026014301 1.3897492 -3556.3653 0 1599845 -3556.3653 -3556.3653 -0.69850359 0.24955266 -1.1677984 -1.177265 -3556.3653 0 Loop time of 1.10974 on 1 procs for 313 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 = -3556.3587024 -3556.36527027 -3556.36527027 Force two-norm initial, final = 6.21544 0.00193027 Force max component initial, final = 5.92997 0.00124797 Final line search alpha, max atom move = 1 0.00124797 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68114 | 0.68114 | 0.68114 | 0.0 | 61.38 Neigh | 0.28789 | 0.28789 | 0.28789 | 0.0 | 25.94 Comm | 0.053712 | 0.053712 | 0.053712 | 0.0 | 4.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.08625 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 155 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 : 1599845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599845 -3556.2951 -3556.2951 386.77691 -149.25636 167.59225 1141.9948 -3556.2951 0 1599900 -3556.2953 -3556.2953 -20.146038 -8.3469388 -43.863665 -8.2275094 -3556.2953 0 1600000 -3556.2953 -3556.2953 6.0380907 14.131337 9.3238596 -5.3409248 -3556.2953 0 1600100 -3556.2953 -3556.2953 -2.5105176 -2.5090289 -4.0044426 -1.0180812 -3556.2953 0 1600200 -3556.2953 -3556.2953 0.12924517 0.15308757 -0.12351172 0.35815967 -3556.2953 0 1600300 -3556.2953 -3556.2953 0.0092163604 0.0011089972 -0.012105447 0.038645531 -3556.2953 0 1600343 -3556.2953 -3556.2953 0.0014630202 -0.00012591614 0.0011466469 0.0033683299 -3556.2953 0 Loop time of 1.39198 on 1 procs for 498 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 = -3556.29507329 -3556.29534745 -3556.29534745 Force two-norm initial, final = 1.2783 7.23921e-06 Force max component initial, final = 1.21069 3.57094e-06 Final line search alpha, max atom move = 1 3.57094e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9939 | 0.9939 | 0.9939 | 0.0 | 71.40 Neigh | 0.1818 | 0.1818 | 0.1818 | 0.0 | 13.06 Comm | 0.083988 | 0.083988 | 0.083988 | 0.0 | 6.03 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1311 | | | 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: 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 = 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 : 1600343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600343 -3556.5046 -3556.5046 -1101.0503 372.1149 -336.23416 -3339.0318 -3556.5046 0 1600400 -3556.5069 -3556.5069 -207.92836 -363.2296 -146.4737 -114.08177 -3556.5069 0 1600500 -3556.507 -3556.507 -8.5687437 -5.970643 -8.6246449 -11.110943 -3556.507 0 1600600 -3556.507 -3556.507 -0.5327067 1.3325856 -0.48969486 -2.4410108 -3556.507 0 1600700 -3556.507 -3556.507 -0.52954551 -2.0732634 -0.15236229 0.63698913 -3556.507 0 1600800 -3556.507 -3556.507 -0.014047892 -0.022658561 -0.028995356 0.0095102405 -3556.507 0 1600900 -3556.507 -3556.507 -0.036310403 0.037990455 -0.16544563 0.018523969 -3556.507 0 1600982 -3556.507 -3556.507 -0.0067703716 -0.037033142 -0.02865534 0.045377368 -3556.507 0 Loop time of 1.88504 on 1 procs for 639 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 = -3556.504645 -3556.50696954 -3556.50696954 Force two-norm initial, final = 3.70574 7.37333e-05 Force max component initial, final = 3.53995 4.81078e-05 Final line search alpha, max atom move = 1 4.81078e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2209 | 1.2209 | 1.2209 | 0.0 | 64.77 Neigh | 0.34469 | 0.34469 | 0.34469 | 0.0 | 18.29 Comm | 0.10994 | 0.10994 | 0.10994 | 0.0 | 5.83 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.02 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.07 Other | | 0.2079 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 184 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 : 1600982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600982 -3556.9891 -3556.9891 -2362.2796 1096.1055 -749.02597 -7433.9184 -3556.9891 0 1601000 -3556.9995 -3556.9995 -128.20594 -228.86118 -59.364938 -96.391714 -3556.9995 0 1601100 -3557.0013 -3557.0013 -15.74595 -37.402875 -1.9760759 -7.8588994 -3557.0013 0 1601200 -3557.0014 -3557.0014 -4.4885319 -6.4272881 -6.4056235 -0.63268411 -3557.0014 0 1601300 -3557.0014 -3557.0014 -7.5424675 -3.4394422 -4.1927186 -14.995242 -3557.0014 0 1601400 -3557.0014 -3557.0014 0.5275934 -0.61444861 0.57553707 1.6216917 -3557.0014 0 1601500 -3557.0014 -3557.0014 -0.013663294 0.43027029 -0.053747727 -0.41751245 -3557.0014 0 1601600 -3557.0014 -3557.0014 0.029101196 0.10325663 -0.11426729 0.098314246 -3557.0014 0 1601700 -3557.0014 -3557.0014 0.059655492 -0.074696504 0.62567322 -0.37201024 -3557.0014 0 1601800 -3557.0014 -3557.0014 0.00051823291 0.0028606247 -0.00097308835 -0.00033283764 -3557.0014 0 1601900 -3557.0014 -3557.0014 8.3362834e-06 1.4548984e-05 6.2909021e-06 4.168964e-06 -3557.0014 0 1602000 -3557.0014 -3557.0014 1.9735007e-10 7.0647863e-08 1.0628244e-09 -7.1118637e-08 -3557.0014 0 1602022 -3557.0014 -3557.0014 6.9233526e-08 -4.9010351e-07 3.6479518e-07 3.3300891e-07 -3557.0014 0 Loop time of 3.63206 on 1 procs for 1040 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 = -3556.98913559 -3557.00137003 -3557.00137003 Force two-norm initial, final = 8.30363 7.47015e-10 Force max component initial, final = 7.88079 5.19493e-10 Final line search alpha, max atom move = 1 5.19493e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6806 | 2.6806 | 2.6806 | 0.0 | 73.80 Neigh | 0.57219 | 0.57219 | 0.57219 | 0.0 | 15.75 Comm | 0.088806 | 0.088806 | 0.088806 | 0.0 | 2.45 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.01 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.05 Other | | 0.2883 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 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 : 1602022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602022 -3557.7486 -3557.7486 -3850.6048 1368.1454 -1158.1776 -11761.782 -3557.7486 0 1602100 -3557.7783 -3557.7783 -802.34073 -921.15384 -517.3626 -968.50576 -3557.7783 0 1602200 -3557.7789 -3557.7789 77.068224 87.220635 20.918622 123.06541 -3557.7789 0 1602300 -3557.7789 -3557.7789 11.530965 6.1215847 2.5443404 25.926969 -3557.7789 0 1602400 -3557.7789 -3557.7789 1.0452565 1.4196658 0.99746511 0.71863852 -3557.7789 0 1602500 -3557.7789 -3557.7789 0.49023752 0.097980813 1.3257628 0.046968968 -3557.7789 0 1602600 -3557.7789 -3557.7789 -0.34904137 -0.40179997 -0.47474456 -0.17057958 -3557.7789 0 1602700 -3557.7789 -3557.7789 0.12622852 -0.28115262 0.3495337 0.31030447 -3557.7789 0 1602800 -3557.7789 -3557.7789 -0.0016304317 -0.0069665682 -0.021962062 0.024037335 -3557.7789 0 1602900 -3557.7789 -3557.7789 -0.00020830719 -0.00023503379 -0.00021641675 -0.00017347103 -3557.7789 0 1603000 -3557.7789 -3557.7789 -7.8850344e-06 -9.0845452e-06 -6.7040293e-06 -7.8665286e-06 -3557.7789 0 1603100 -3557.7789 -3557.7789 -1.8860047e-07 -4.7362061e-08 -2.4219874e-07 -2.762406e-07 -3557.7789 0 1603105 -3557.7789 -3557.7789 5.3605626e-08 3.7650006e-08 1.0257067e-07 2.0596206e-08 -3557.7789 0 Loop time of 3.18138 on 1 procs for 1083 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 = -3557.748572 -3557.77893032 -3557.77893032 Force two-norm initial, final = 13.0697 2.20162e-10 Force max component initial, final = 12.4673 1.08704e-10 Final line search alpha, max atom move = 1 1.08704e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2641 | 2.2641 | 2.2641 | 0.0 | 71.17 Neigh | 0.4664 | 0.4664 | 0.4664 | 0.0 | 14.66 Comm | 0.16006 | 0.16006 | 0.16006 | 0.0 | 5.03 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.02 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.06 Other | | 0.2885 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 226 Dangerous builds = 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 : 1603105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603105 -3558.7844 -3558.7844 -5013.1067 1817.3875 -1520.5169 -15336.191 -3558.7844 0 1603200 -3558.8379 -3558.8379 -434.2132 -605.54195 -408.64454 -288.45312 -3558.8379 0 1603300 -3558.8388 -3558.8388 -45.119887 73.948831 -54.45413 -154.85436 -3558.8388 0 1603400 -3558.8389 -3558.8389 -75.512386 -56.345414 -120.71951 -49.472234 -3558.8389 0 1603500 -3558.8389 -3558.8389 2.0057739 1.791179 3.7570634 0.46907931 -3558.8389 0 1603600 -3558.8389 -3558.8389 -0.28061533 -0.60388429 -0.34711081 0.1091491 -3558.8389 0 1603700 -3558.8389 -3558.8389 -0.0022675736 -0.061120422 0.025590991 0.02872671 -3558.8389 0 1603800 -3558.8389 -3558.8389 0.030095329 0.0071608325 0.07536077 0.0077643832 -3558.8389 0 1603900 -3558.8389 -3558.8389 9.3175261e-06 0.00040323081 -0.00040714672 3.1868486e-05 -3558.8389 0 1604000 -3558.8389 -3558.8389 -3.069968e-07 -2.3684323e-07 -3.3259671e-07 -3.5155047e-07 -3558.8389 0 1604026 -3558.8389 -3558.8389 6.30271e-08 8.0926344e-08 6.7643638e-08 4.0511317e-08 -3558.8389 0 Loop time of 2.27658 on 1 procs for 921 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 = -3558.78444638 -3558.83887454 -3558.83887454 Force two-norm initial, final = 17.0761 1.34535e-10 Force max component initial, final = 16.2529 8.57391e-11 Final line search alpha, max atom move = 1 8.57391e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 68.47 Neigh | 0.39769 | 0.39769 | 0.39769 | 0.0 | 17.47 Comm | 0.087257 | 0.087257 | 0.087257 | 0.0 | 3.83 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.02 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.07 Other | | 0.2307 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 226 Dangerous builds = 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 : 1604026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604026 -3560.0921 -3560.0921 -6145.1429 2241.0008 -1852.0649 -18824.365 -3560.0921 0 1604100 -3560.175 -3560.175 -144.82943 64.311716 -245.59632 -253.20369 -3560.175 0 1604200 -3560.1762 -3560.1762 -14.46738 -18.327695 -8.10267 -16.971774 -3560.1762 0 1604300 -3560.1762 -3560.1762 -15.136158 -1.4029242 -13.023372 -30.982179 -3560.1762 0 1604400 -3560.1762 -3560.1762 -11.195995 -15.973755 2.885744 -20.499973 -3560.1762 0 1604500 -3560.1762 -3560.1762 -0.86443783 -1.9235782 -1.471757 0.80202174 -3560.1762 0 1604600 -3560.1762 -3560.1762 0.6653093 0.67799948 0.32139665 0.99653178 -3560.1762 0 1604606 -3560.1762 -3560.1762 0.73900776 0.28155616 1.5152788 0.42018832 -3560.1762 0 Loop time of 1.6262 on 1 procs for 580 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 = -3560.09212157 -3560.1761936 -3560.1761936 Force two-norm initial, final = 20.9682 0.0017624 Force max component initial, final = 19.9445 0.001605 Final line search alpha, max atom move = 1 0.001605 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 62.76 Neigh | 0.33433 | 0.33433 | 0.33433 | 0.0 | 20.56 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 6.38 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.07 Other | | 0.1661 | | | 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: 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 = 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 : 1604606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604606 -3561.6517 -3561.6517 -7151.1216 2511.4113 -2190.1538 -21774.622 -3561.6517 0 1604700 -3561.7652 -3561.7652 513.46231 -450.87158 1474.7292 516.52933 -3561.7652 0 1604800 -3561.767 -3561.767 305.55056 -185.16449 634.45295 467.36322 -3561.767 0 1604900 -3561.767 -3561.767 -25.796217 -8.0045658 -54.930781 -14.453303 -3561.767 0 1605000 -3561.767 -3561.767 -14.24328 15.05354 -92.547925 34.764545 -3561.767 0 1605100 -3561.767 -3561.767 -1.2208341 0.11112215 -3.3944142 -0.37921023 -3561.767 0 1605200 -3561.767 -3561.767 -0.034452819 0.081069759 -0.067064422 -0.1173638 -3561.767 0 1605300 -3561.767 -3561.767 0.00084079937 0.0075798481 0.0028103566 -0.0078678066 -3561.767 0 1605400 -3561.767 -3561.767 -1.1154156e-06 1.9703725e-06 -4.4099293e-06 -9.0669018e-07 -3561.767 0 1605491 -3561.767 -3561.767 7.520577e-08 7.1873866e-08 2.2648345e-08 1.310951e-07 -3561.767 0 Loop time of 2.27871 on 1 procs for 885 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 = -3561.6516905 -3561.76704676 -3561.76704676 Force two-norm initial, final = 24.2622 2.60837e-10 Force max component initial, final = 23.0631 1.38857e-10 Final line search alpha, max atom move = 1 1.38857e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.51 | 1.51 | 1.51 | 0.0 | 66.27 Neigh | 0.41299 | 0.41299 | 0.41299 | 0.0 | 18.12 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 6.19 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.02 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.07 Other | | 0.2127 | | | 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: 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 = 292 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605491 -3563.4172 -3563.4172 -8059.6961 2654.5728 -2521.4039 -24312.257 -3563.4172 0 1605500 -3563.534 -3563.534 89.948279 4377.6036 -109.80192 -3997.9569 -3563.534 0 1605600 -3563.5603 -3563.5603 -265.08256 -362.85155 25.459297 -457.85543 -3563.5603 0 1605700 -3563.5609 -3563.5609 5.8776464 18.614988 -15.498508 14.516459 -3563.5609 0 1605800 -3563.561 -3563.561 -47.854209 33.816694 -79.927899 -97.451421 -3563.561 0 1605900 -3563.561 -3563.561 -0.38951522 2.9022379 -2.2977041 -1.7730795 -3563.561 0 1606000 -3563.561 -3563.561 -0.77149928 -0.98498623 0.014321162 -1.3438328 -3563.561 0 1606100 -3563.561 -3563.561 -0.14991468 0.004593009 0.039290878 -0.49362792 -3563.561 0 1606200 -3563.561 -3563.561 -0.12357109 -0.1253457 -0.10206456 -0.14330303 -3563.561 0 1606300 -3563.561 -3563.561 0.013058585 0.011095354 0.022337148 0.0057432512 -3563.561 0 1606400 -3563.561 -3563.561 4.4888762e-05 7.5518557e-05 8.0360756e-05 -2.1213026e-05 -3563.561 0 1606489 -3563.561 -3563.561 -1.3397591e-07 1.0036638e-07 -2.6831155e-07 -2.3398255e-07 -3563.561 0 Loop time of 3.73274 on 1 procs for 998 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 = -3563.41719729 -3563.56097186 -3563.56097186 Force two-norm initial, final = 27.0623 4.82181e-10 Force max component initial, final = 25.7417 2.83991e-10 Final line search alpha, max atom move = 1 2.83991e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6043 | 2.6043 | 2.6043 | 0.0 | 69.77 Neigh | 0.55523 | 0.55523 | 0.55523 | 0.0 | 14.87 Comm | 0.17258 | 0.17258 | 0.17258 | 0.0 | 4.62 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.02 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.05 Other | | 0.398 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 260 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606489 -3565.3003 -3565.3003 -8419.0785 2671.9549 -2902.1799 -25027.011 -3565.3003 0 1606500 -3565.4278 -3565.4278 1031.0421 4181.1903 440.22455 -1528.2885 -3565.4278 0 1606600 -3565.4565 -3565.4565 195.09775 93.936513 399.45248 91.904248 -3565.4565 0 1606700 -3565.4569 -3565.4569 7.905451 6.1040141 -9.8811701 27.493509 -3565.4569 0 1606800 -3565.4569 -3565.4569 -0.58481607 -1.0298348 9.970994 -10.695607 -3565.4569 0 1606900 -3565.4569 -3565.4569 -0.90301512 -1.0473428 -0.87684674 -0.78485577 -3565.4569 0 1607000 -3565.4569 -3565.4569 0.19155023 0.17790087 0.37340528 0.023344548 -3565.4569 0 1607100 -3565.4569 -3565.4569 -0.00030817476 -0.00044722684 0.0010920467 -0.0015693441 -3565.4569 0 1607200 -3565.4569 -3565.4569 -2.4139929e-05 -2.3832461e-05 -2.3588248e-05 -2.4999079e-05 -3565.4569 0 1607256 -3565.4569 -3565.4569 -4.2670482e-06 -6.62833e-06 -1.3621972e-06 -4.8106175e-06 -3565.4569 0 Loop time of 2.47035 on 1 procs for 767 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 = -3565.30033851 -3565.45690643 -3565.45690643 Force two-norm initial, final = 27.9083 8.80024e-09 Force max component initial, final = 26.488 7.01157e-09 Final line search alpha, max atom move = 1 7.01157e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 69.46 Neigh | 0.41056 | 0.41056 | 0.41056 | 0.0 | 16.62 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 5.70 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.02 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.06 Other | | 0.2013 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1607256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607256 -3567.1336 -3567.1336 -7996.6207 2633.3029 -3001.2814 -23621.884 -3567.1336 0 1607300 -3567.2661 -3567.2661 945.56658 1143.8789 2367.8518 -675.03097 -3567.2661 0 1607400 -3567.2748 -3567.2748 -148.19907 417.59542 -977.89809 115.70547 -3567.2748 0 1607500 -3567.2755 -3567.2755 -22.053113 -4.5950688 -41.007907 -20.556363 -3567.2755 0 1607600 -3567.2755 -3567.2755 4.9493502 3.4194152 5.396774 6.0318613 -3567.2755 0 1607700 -3567.2755 -3567.2755 -25.555843 -15.142455 -29.808751 -31.716323 -3567.2755 0 1607800 -3567.2755 -3567.2755 0.61920745 0.3953339 1.595755 -0.13346657 -3567.2755 0 1607900 -3567.2755 -3567.2755 -0.029476393 0.046679541 -0.15167098 0.016562259 -3567.2755 0 1608000 -3567.2755 -3567.2755 -0.00035117693 -0.0011880184 0.0039436985 -0.0038092109 -3567.2755 0 1608100 -3567.2755 -3567.2755 -3.7211107e-05 -3.4784848e-05 -5.3702422e-05 -2.3146052e-05 -3567.2755 0 1608200 -3567.2755 -3567.2755 -6.6319408e-07 1.9629203e-06 -2.9263855e-06 -1.0261171e-06 -3567.2755 0 1608265 -3567.2755 -3567.2755 1.1680952e-07 1.3217004e-07 1.3135984e-07 8.6898687e-08 -3567.2755 0 Loop time of 2.63759 on 1 procs for 1009 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 = -3567.13360598 -3567.27553992 -3567.27553992 Force two-norm initial, final = 26.4051 2.51435e-10 Force max component initial, final = 24.9908 1.39757e-10 Final line search alpha, max atom move = 1 1.39757e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8106 | 1.8106 | 1.8106 | 0.0 | 68.65 Neigh | 0.49287 | 0.49287 | 0.49287 | 0.0 | 18.69 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 4.26 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.02 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.07 Other | | 0.2195 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1608265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608265 -3568.6597 -3568.6597 -6642.513 2291.3826 -2782.3449 -19436.577 -3568.6597 0 1608300 -3568.7489 -3568.7489 -1984.2516 -3605.6136 -176.10456 -2171.0367 -3568.7489 0 1608400 -3568.7541 -3568.7541 -56.228427 -104.87233 -101.27058 37.457633 -3568.7541 0 1608500 -3568.7541 -3568.7541 -160.73609 -116.37826 -260.59599 -105.23401 -3568.7541 0 1608600 -3568.7541 -3568.7541 -6.0899795 26.684989 -17.5028 -27.452127 -3568.7541 0 1608700 -3568.7541 -3568.7541 -0.53552815 -0.85386792 -1.2721279 0.51941142 -3568.7541 0 1608800 -3568.7541 -3568.7541 -0.17671313 -0.040622345 0.14272114 -0.63223819 -3568.7541 0 1608900 -3568.7541 -3568.7541 -0.041826679 -0.060638151 -0.11419151 0.049349619 -3568.7541 0 1609000 -3568.7541 -3568.7541 -7.3209616e-06 -3.0751694e-05 -2.7157801e-05 3.594661e-05 -3568.7541 0 1609099 -3568.7541 -3568.7541 -5.8178052e-07 6.4741986e-07 -7.0404268e-07 -1.6887187e-06 -3568.7541 0 Loop time of 2.99908 on 1 procs for 834 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 = -3568.65969925 -3568.75413286 -3568.75413286 Force two-norm initial, final = 21.7741 4.5393e-09 Force max component initial, final = 20.5554 1.78604e-09 Final line search alpha, max atom move = 1 1.78604e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.109 | 2.109 | 2.109 | 0.0 | 70.32 Neigh | 0.44063 | 0.44063 | 0.44063 | 0.0 | 14.69 Comm | 0.16773 | 0.16773 | 0.16773 | 0.0 | 5.59 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.02 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.06 Other | | 0.2793 | | | 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: 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 = 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 : 1609099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609099 -3569.5514 -3569.5514 -3603.3665 2054.8473 -2050.2249 -10814.722 -3569.5514 0 1609100 -3569.5528 -3569.5528 1877.4196 3304.1242 1770.4633 557.67126 -3569.5528 0 1609200 -3569.5808 -3569.5808 -163.75873 -29.290768 -283.62444 -178.36099 -3569.5808 0 1609300 -3569.5812 -3569.5812 23.674911 114.46381 123.06467 -166.50375 -3569.5812 0 1609400 -3569.5812 -3569.5812 -4.2952895 10.264325 -8.6925989 -14.457595 -3569.5812 0 1609500 -3569.5812 -3569.5812 0.45626177 5.8044373 -0.62981463 -3.8058374 -3569.5812 0 1609600 -3569.5812 -3569.5812 -7.0400961 -7.0325435 -2.8187419 -11.269003 -3569.5812 0 1609700 -3569.5812 -3569.5812 0.35850819 0.061056754 0.54060069 0.47386712 -3569.5812 0 1609800 -3569.5812 -3569.5812 0.026809724 0.0034358455 0.090057756 -0.013064429 -3569.5812 0 1609866 -3569.5812 -3569.5812 -0.0023337577 -0.0028262944 -0.0021985274 -0.0019764514 -3569.5812 0 Loop time of 3.23206 on 1 procs for 767 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.55139937 -3569.58122578 -3569.58122578 Force two-norm initial, final = 12.3437 4.43571e-06 Force max component initial, final = 11.4339 2.9873e-06 Final line search alpha, max atom move = 1 2.9873e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1512 | 2.1512 | 2.1512 | 0.0 | 66.56 Neigh | 0.55152 | 0.55152 | 0.55152 | 0.0 | 17.06 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 4.40 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.014126 | 0.014126 | 0.014126 | 0.0 | 0.44 Other | | 0.3724 | | | 11.52 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 210 Dangerous builds = 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 : 1609866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609866 -3569.5213 -3569.5213 302.56341 1278.7311 -1080.783 709.74213 -3569.5213 0 1609900 -3569.5214 -3569.5214 19.940768 8.2180458 116.03656 -64.432305 -3569.5214 0 1610000 -3569.5214 -3569.5214 -17.121971 -31.789348 -16.790256 -2.7863097 -3569.5214 0 1610100 -3569.5214 -3569.5214 1.8863124 1.6033921 3.7762494 0.27929555 -3569.5214 0 1610200 -3569.5214 -3569.5214 -1.2829665 -2.2094846 0.95262474 -2.5920395 -3569.5214 0 1610300 -3569.5214 -3569.5214 0.00014550106 0.0011192095 0.0012844076 -0.001967114 -3569.5214 0 1610400 -3569.5214 -3569.5214 -3.4357901e-05 0.00035265361 -0.00015218535 -0.00030354197 -3569.5214 0 1610500 -3569.5214 -3569.5214 -1.8532916e-06 -3.4942644e-06 -3.9315058e-06 1.8658953e-06 -3569.5214 0 1610528 -3569.5214 -3569.5214 -1.9942784e-07 -3.4078959e-07 -1.1763205e-07 -1.3986186e-07 -3569.5214 0 Loop time of 2.21803 on 1 procs for 662 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.52127781 -3569.52143251 -3569.52143251 Force two-norm initial, final = 1.93537 5.24295e-10 Force max component initial, final = 1.35173 3.60237e-10 Final line search alpha, max atom move = 1 3.60237e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7622 | 1.7622 | 1.7622 | 0.0 | 79.45 Neigh | 0.18389 | 0.18389 | 0.18389 | 0.0 | 8.29 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 4.54 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.05 Other | | 0.1698 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 90 Dangerous builds = 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 : 1610528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610528 -3568.5146 -3568.5146 4734.2405 516.63351 134.84251 13551.245 -3568.5146 0 1610600 -3568.5553 -3568.5553 120.46495 510.4356 288.44772 -437.48847 -3568.5553 0 1610700 -3568.556 -3568.556 -26.116852 10.923828 -10.123318 -79.151068 -3568.556 0 1610800 -3568.5562 -3568.5562 -28.944326 -27.784156 -31.466997 -27.581827 -3568.5562 0 1610900 -3568.5562 -3568.5562 -0.94087241 -4.3233542 -1.0359357 2.5366727 -3568.5562 0 1611000 -3568.5562 -3568.5562 0.065176656 -2.0317022 0.95042452 1.2768077 -3568.5562 0 1611038 -3568.5562 -3568.5562 -0.24416668 -0.72198626 0.49163824 -0.50215203 -3568.5562 0 Loop time of 1.42521 on 1 procs for 510 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 = -3568.51463515 -3568.55617142 -3568.55617142 Force two-norm initial, final = 14.9794 0.00123058 Force max component initial, final = 14.325 0.000763396 Final line search alpha, max atom move = 1 0.000763396 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93716 | 0.93716 | 0.93716 | 0.0 | 65.76 Neigh | 0.29768 | 0.29768 | 0.29768 | 0.0 | 20.89 Comm | 0.074366 | 0.074366 | 0.074366 | 0.0 | 5.22 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1149 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 220 Dangerous builds = 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 : 1611038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611038 -3566.7713 -3566.7713 8199.7214 -728.48026 1153.3154 24174.329 -3566.7713 0 1611100 -3566.8963 -3566.8963 -53.992594 -350.41604 -99.640462 288.07872 -3566.8963 0 1611200 -3566.8984 -3566.8984 -16.579092 -1.7582294 -38.419898 -9.5591483 -3566.8984 0 1611300 -3566.8984 -3566.8984 9.3323725 -66.601953 39.370061 55.22901 -3566.8984 0 1611400 -3566.8985 -3566.8985 -3.5734989 -4.0975733 -2.4745624 -4.1483609 -3566.8985 0 1611500 -3566.8985 -3566.8985 -1.9154199 0.87552102 -2.5503758 -4.071405 -3566.8985 0 1611600 -3566.8985 -3566.8985 0.041269709 -3.0370256 4.904056 -1.7432213 -3566.8985 0 1611700 -3566.8985 -3566.8985 -0.091543452 -0.17710569 0.064299144 -0.1618238 -3566.8985 0 1611800 -3566.8985 -3566.8985 8.0973365e-05 -0.00093767921 -0.0016657627 0.0028463621 -3566.8985 0 1611900 -3566.8985 -3566.8985 1.3181614e-06 8.8269915e-07 1.7324176e-06 1.3393676e-06 -3566.8985 0 1612000 -3566.8985 -3566.8985 5.3742845e-07 1.801677e-07 1.0093546e-06 4.2276305e-07 -3566.8985 0 1612061 -3566.8985 -3566.8985 -4.4595513e-08 1.6146349e-08 -1.2074781e-07 -2.9185078e-08 -3566.8985 0 Loop time of 3.25786 on 1 procs for 1023 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 = -3566.7713244 -3566.89845608 -3566.89845608 Force two-norm initial, final = 26.7508 1.40739e-10 Force max component initial, final = 25.5594 1.27702e-10 Final line search alpha, max atom move = 1 1.27702e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3311 | 2.3311 | 2.3311 | 0.0 | 71.55 Neigh | 0.53277 | 0.53277 | 0.53277 | 0.0 | 16.35 Comm | 0.13025 | 0.13025 | 0.13025 | 0.0 | 4.00 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.02 Modify | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.06 Other | | 0.2611 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1612061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612061 -3564.6656 -3564.6656 10418.918 -1526.6388 1806.4932 30976.901 -3564.6656 0 1612100 -3564.8513 -3564.8513 2489.5874 1344.5346 2785.2007 3339.0268 -3564.8513 0 1612200 -3564.8639 -3564.8639 -19.23584 -19.963313 -19.444623 -18.299585 -3564.8639 0 1612300 -3564.864 -3564.864 -12.52394 -77.257626 -152.6271 192.3129 -3564.864 0 1612400 -3564.864 -3564.864 8.3344409 20.954745 33.4478 -29.399223 -3564.864 0 1612500 -3564.864 -3564.864 1.7762253 2.5168969 2.8634951 -0.051716246 -3564.864 0 1612600 -3564.864 -3564.864 0.095274337 0.015818826 0.0062855279 0.26371866 -3564.864 0 1612700 -3564.864 -3564.864 -0.20561085 -0.28582494 0.37464284 -0.70565045 -3564.864 0 1612800 -3564.864 -3564.864 -0.06806086 -0.225711 -0.031563604 0.053092024 -3564.864 0 1612860 -3564.864 -3564.864 -0.00042243598 -0.00023277728 -0.00042899542 -0.00060553524 -3564.864 0 Loop time of 2.87418 on 1 procs for 799 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 = -3564.66558204 -3564.86400202 -3564.86400202 Force two-norm initial, final = 34.2911 1.32315e-06 Force max component initial, final = 32.7625 6.40392e-07 Final line search alpha, max atom move = 1 6.40392e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8047 | 1.8047 | 1.8047 | 0.0 | 62.79 Neigh | 0.56222 | 0.56222 | 0.56222 | 0.0 | 19.56 Comm | 0.20501 | 0.20501 | 0.20501 | 0.0 | 7.13 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.02 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.05 Other | | 0.3002 | | | 10.45 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: 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 = 238 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612860 -3562.5047 -3562.5047 11149.706 -2076.1867 2073.7833 33451.522 -3562.5047 0 1612900 -3562.7179 -3562.7179 -366.18031 4589.3391 -1195.546 -4492.3341 -3562.7179 0 1613000 -3562.7293 -3562.7293 16.946447 9.6532159 43.995433 -2.8093084 -3562.7293 0 1613100 -3562.7294 -3562.7294 -35.902674 -15.986698 -48.401557 -43.319767 -3562.7294 0 1613200 -3562.7294 -3562.7294 -9.1322798 22.071904 -5.0303211 -44.438422 -3562.7294 0 1613300 -3562.7294 -3562.7294 4.7370366 6.0016461 -2.3220149 10.531478 -3562.7294 0 1613400 -3562.7294 -3562.7294 -1.4887051 1.0055824 -5.5883411 0.11664352 -3562.7294 0 1613500 -3562.7294 -3562.7294 -0.030556692 -0.22824995 0.090108646 0.04647123 -3562.7294 0 1613600 -3562.7294 -3562.7294 -0.057610751 -0.076273414 -0.045850401 -0.050708437 -3562.7294 0 1613700 -3562.7294 -3562.7294 7.8573746e-05 0.00014040372 -0.00028813048 0.00038344799 -3562.7294 0 1613800 -3562.7294 -3562.7294 8.2324524e-08 -8.3413741e-07 2.6377125e-07 8.1733973e-07 -3562.7294 0 1613838 -3562.7294 -3562.7294 1.7259996e-08 5.2806521e-07 -4.1152079e-07 -6.4764432e-08 -3562.7294 0 Loop time of 2.99137 on 1 procs for 978 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 = -3562.50470362 -3562.72942251 -3562.72942251 Force two-norm initial, final = 37.0404 7.40546e-10 Force max component initial, final = 35.3945 5.59061e-10 Final line search alpha, max atom move = 1 5.59061e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0577 | 2.0577 | 2.0577 | 0.0 | 68.79 Neigh | 0.50062 | 0.50062 | 0.50062 | 0.0 | 16.74 Comm | 0.13998 | 0.13998 | 0.13998 | 0.0 | 4.68 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.02 Modify | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.07 Other | | 0.2904 | | | 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: 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 = 297 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 : 1613838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613838 -3560.4734 -3560.4734 10755.187 -2525.5623 2081.36 32709.765 -3560.4734 0 1613900 -3560.6786 -3560.6786 -865.83629 197.82096 -374.81962 -2420.5102 -3560.6786 0 1614000 -3560.6848 -3560.6848 -84.234261 -203.78397 -186.72751 137.8087 -3560.6848 0 1614100 -3560.6849 -3560.6849 16.749698 10.016581 20.031557 20.200956 -3560.6849 0 1614200 -3560.6849 -3560.6849 0.31440746 -0.24518049 1.4281329 -0.23973008 -3560.6849 0 1614300 -3560.6849 -3560.6849 -1.3509738 -4.2953623 0.99099381 -0.748553 -3560.6849 0 1614400 -3560.6849 -3560.6849 0.02429313 -0.22086918 0.048975862 0.24477271 -3560.6849 0 1614500 -3560.6849 -3560.6849 0.014860803 0.015822054 0.016404468 0.012355887 -3560.6849 0 1614600 -3560.6849 -3560.6849 -3.6660811e-06 -1.0475619e-05 1.4223944e-06 -1.9450184e-06 -3560.6849 0 1614699 -3560.6849 -3560.6849 2.0955949e-07 3.2152799e-07 6.7985232e-07 -3.7270184e-07 -3560.6849 0 Loop time of 3.04615 on 1 procs for 861 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 = -3560.4733588 -3560.68493077 -3560.68493077 Force two-norm initial, final = 36.2366 8.96612e-10 Force max component initial, final = 34.6254 7.19952e-10 Final line search alpha, max atom move = 1 7.19952e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9972 | 1.9972 | 1.9972 | 0.0 | 65.57 Neigh | 0.65211 | 0.65211 | 0.65211 | 0.0 | 21.41 Comm | 0.15651 | 0.15651 | 0.15651 | 0.0 | 5.14 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.05 Other | | 0.2383 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 305 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 : 1614699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614699 -3558.6681 -3558.6681 9924.0856 -2452.898 2095.1799 30129.975 -3558.6681 0 1614700 -3558.678 -3558.678 -6497.4138 -8090.722 -6733.719 -4667.8004 -3558.678 0 1614800 -3558.8443 -3558.8443 -91.33522 -204.58182 237.60235 -307.0262 -3558.8443 0 1614900 -3558.8455 -3558.8455 -7.8877156 -3.6680374 -7.9141139 -12.080996 -3558.8455 0 1615000 -3558.8455 -3558.8455 -5.1022747 -0.11348174 -13.237741 -1.9556014 -3558.8455 0 1615100 -3558.8455 -3558.8455 -0.61995267 1.3776244 -6.7815213 3.5440389 -3558.8455 0 1615166 -3558.8455 -3558.8455 0.11716722 0.22229226 -0.093141982 0.22235139 -3558.8455 0 Loop time of 1.18283 on 1 procs for 467 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 = -3558.66812319 -3558.8454798 -3558.8454798 Force two-norm initial, final = 33.3705 0.000458316 Force max component initial, final = 31.909 0.000235539 Final line search alpha, max atom move = 1 0.000235539 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73674 | 0.73674 | 0.73674 | 0.0 | 62.29 Neigh | 0.2825 | 0.2825 | 0.2825 | 0.0 | 23.88 Comm | 0.067155 | 0.067155 | 0.067155 | 0.0 | 5.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.07 Other | | 0.0954 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 223 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 : 1615166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615166 -3557.1293 -3557.1293 8404.387 -2398.861 1661.2379 25950.784 -3557.1293 0 1615200 -3557.2533 -3557.2533 80.938504 714.16662 570.18933 -1041.5404 -3557.2533 0 1615300 -3557.2624 -3557.2624 -123.15274 53.648604 -83.615976 -339.49084 -3557.2624 0 1615400 -3557.2627 -3557.2627 27.758094 44.551743 28.886606 9.8359344 -3557.2627 0 1615500 -3557.2627 -3557.2627 1.6901147 3.1462342 0.61757069 1.3065392 -3557.2627 0 1615600 -3557.2627 -3557.2627 -7.9439625 -9.5848397 -8.7015654 -5.5454825 -3557.2627 0 1615700 -3557.2627 -3557.2627 -0.4456984 -0.415893 -0.28886499 -0.63233721 -3557.2627 0 1615800 -3557.2627 -3557.2627 0.0014488446 0.0016317426 -0.0047912892 0.0075060804 -3557.2627 0 1615900 -3557.2627 -3557.2627 3.6540743e-05 0.0044267786 -0.0019383567 -0.0023787997 -3557.2627 0 1616000 -3557.2627 -3557.2627 7.09987e-08 -5.7184244e-07 1.6692826e-06 -8.8444408e-07 -3557.2627 0 1616074 -3557.2627 -3557.2627 -6.6209257e-08 1.2257593e-08 -8.7443495e-08 -1.2344187e-07 -3557.2627 0 Loop time of 3.3861 on 1 procs for 908 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 = -3557.1293304 -3557.26268655 -3557.26268655 Force two-norm initial, final = 28.7623 2.02165e-10 Force max component initial, final = 27.4951 1.30785e-10 Final line search alpha, max atom move = 1 1.30785e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3059 | 2.3059 | 2.3059 | 0.0 | 68.10 Neigh | 0.53337 | 0.53337 | 0.53337 | 0.0 | 15.75 Comm | 0.17397 | 0.17397 | 0.17397 | 0.0 | 5.14 Output | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.02 Modify | 0.0022342 | 0.0022342 | 0.0022342 | 0.0 | 0.07 Other | | 0.3699 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 247 Dangerous builds = 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 : 1616074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616074 -3555.8651 -3555.8651 6998.2271 -2114.2226 1377.6296 21731.274 -3555.8651 0 1616100 -3555.9509 -3555.9509 -545.13131 4153.3944 -2337.4544 -3451.3339 -3555.9509 0 1616200 -3555.9578 -3555.9578 -55.377895 -39.003627 -77.393088 -49.73697 -3555.9578 0 1616300 -3555.9579 -3555.9579 27.185116 66.212174 1.4646002 13.878573 -3555.9579 0 1616400 -3555.958 -3555.958 -9.0819682 -9.4725902 -2.3195525 -15.453762 -3555.958 0 1616500 -3555.958 -3555.958 2.4871454 1.0331836 4.0293252 2.3989274 -3555.958 0 1616600 -3555.958 -3555.958 -0.21481066 -1.4664049 1.6059587 -0.78398582 -3555.958 0 1616700 -3555.958 -3555.958 -0.62908937 -0.69736321 -1.0309945 -0.15891043 -3555.958 0 1616800 -3555.958 -3555.958 -0.092942385 -0.25276847 -0.0032592671 -0.022799417 -3555.958 0 1616900 -3555.958 -3555.958 -0.04181458 -0.0026318676 -0.0022748996 -0.12053697 -3555.958 0 1617000 -3555.958 -3555.958 0.028357126 0.072595414 0.017608925 -0.0051329596 -3555.958 0 1617100 -3555.958 -3555.958 -0.0097584824 -0.011164106 -0.012341163 -0.0057701786 -3555.958 0 1617200 -3555.958 -3555.958 -0.00010474832 -7.2845295e-05 -0.00014895819 -9.2441458e-05 -3555.958 0 1617300 -3555.958 -3555.958 -2.9555865e-08 -1.2531081e-06 1.9557077e-07 9.6886974e-07 -3555.958 0 1617400 -3555.958 -3555.958 -2.1498821e-07 -4.369363e-07 1.0144494e-07 -3.0947326e-07 -3555.958 0 1617456 -3555.958 -3555.958 1.7394144e-07 5.3183239e-07 1.4960436e-07 -1.5961242e-07 -3555.958 0 Loop time of 4.30181 on 1 procs for 1382 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 = -3555.86505347 -3555.95795286 -3555.95795286 Force two-norm initial, final = 24.072 6.43284e-10 Force max component initial, final = 23.0332 5.63903e-10 Final line search alpha, max atom move = 1 5.63903e-10 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1571 | 3.1571 | 3.1571 | 0.0 | 73.39 Neigh | 0.47745 | 0.47745 | 0.47745 | 0.0 | 11.10 Comm | 0.24072 | 0.24072 | 0.24072 | 0.0 | 5.60 Output | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.02 Modify | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 0.06 Other | | 0.4231 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 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 : 1617456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617456 -3554.8765 -3554.8765 5423.4676 -1723.4229 1033.9128 16959.913 -3554.8765 0 1617500 -3554.9318 -3554.9318 228.00167 438.7281 137.9954 107.2815 -3554.9318 0 1617600 -3554.9341 -3554.9341 18.737913 -45.043159 64.456784 36.800116 -3554.9341 0 1617700 -3554.9343 -3554.9343 3.2974251 3.5466999 2.9265695 3.419006 -3554.9343 0 1617800 -3554.9343 -3554.9343 -7.3341245 -4.0388502 -16.832308 -1.1312149 -3554.9343 0 1617900 -3554.9343 -3554.9343 1.9300752 13.01305 -6.1131062 -1.1097184 -3554.9343 0 1618000 -3554.9343 -3554.9343 -0.7654513 -1.8287378 -0.7300326 0.26241652 -3554.9343 0 1618100 -3554.9343 -3554.9343 -0.029468554 -0.032890062 -0.0026093204 -0.05290628 -3554.9343 0 1618200 -3554.9343 -3554.9343 -0.00028033198 -0.0031317637 -0.0017657539 0.0040565217 -3554.9343 0 1618300 -3554.9343 -3554.9343 8.7833753e-08 9.4953318e-07 4.6045751e-07 -1.1464894e-06 -3554.9343 0 1618376 -3554.9343 -3554.9343 2.7498996e-08 -1.146371e-08 2.4659061e-08 6.9301639e-08 -3554.9343 0 Loop time of 2.86109 on 1 procs for 920 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 = -3554.87654271 -3554.93426191 -3554.93426191 Force two-norm initial, final = 18.7939 1.78208e-10 Force max component initial, final = 17.9819 7.34773e-11 Final line search alpha, max atom move = 1 7.34773e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0214 | 2.0214 | 2.0214 | 0.0 | 70.65 Neigh | 0.4698 | 0.4698 | 0.4698 | 0.0 | 16.42 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 4.34 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.01 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.06 Other | | 0.2437 | | | 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: 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 = 288 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618376 -3554.1586 -3554.1586 3867.0238 -1418.1465 741.58112 12277.637 -3554.1586 0 1618400 -3554.1862 -3554.1862 66.677358 -326.97921 697.88248 -170.8712 -3554.1862 0 1618500 -3554.1893 -3554.1893 -39.774005 16.684243 -110.42047 -25.585786 -3554.1893 0 1618600 -3554.1894 -3554.1894 -1.6345915 -1.0364401 -10.291311 6.4239763 -3554.1894 0 1618700 -3554.1894 -3554.1894 0.93693489 1.8450312 -0.047487217 1.0132607 -3554.1894 0 1618800 -3554.1894 -3554.1894 1.2436471 2.2630631 1.5939005 -0.12602233 -3554.1894 0 1618875 -3554.1894 -3554.1894 -0.13921869 0.32519255 -0.86895549 0.12610687 -3554.1894 0 Loop time of 1.97356 on 1 procs for 499 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 = -3554.15863691 -3554.18936985 -3554.18936985 Force two-norm initial, final = 13.623 0.00101532 Force max component initial, final = 13.0208 0.000921714 Final line search alpha, max atom move = 1 0.000921714 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 66.87 Neigh | 0.36363 | 0.36363 | 0.36363 | 0.0 | 18.43 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 6.25 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.06 Other | | 0.1655 | | | 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: 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 = 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 : 1618875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618875 -3553.7065 -3553.7065 2512.4572 -846.78349 527.96685 7856.1883 -3553.7065 0 1618900 -3553.7179 -3553.7179 166.36532 462.2981 -290.56845 327.36632 -3553.7179 0 1619000 -3553.719 -3553.719 -10.286309 -9.9316669 -10.067387 -10.859871 -3553.719 0 1619100 -3553.719 -3553.719 -10.492649 21.807383 -18.85742 -34.42791 -3553.719 0 1619200 -3553.719 -3553.719 -3.1680829 -7.0845183 -3.7000834 1.2803532 -3553.719 0 1619300 -3553.719 -3553.719 0.33335264 -0.85134184 -0.18229443 2.0336942 -3553.719 0 1619400 -3553.719 -3553.719 1.709782 1.2240234 2.9848758 0.9204467 -3553.719 0 1619500 -3553.719 -3553.719 0.068208748 -0.052219458 0.39978258 -0.14293688 -3553.719 0 1619507 -3553.719 -3553.719 0.13257444 -0.058173375 0.20657655 0.24932013 -3553.719 0 Loop time of 1.74081 on 1 procs for 632 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 = -3553.70653182 -3553.71902725 -3553.71902725 Force two-norm initial, final = 8.70293 0.000486009 Force max component initial, final = 8.33333 0.000264462 Final line search alpha, max atom move = 1 0.000264462 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 69.65 Neigh | 0.284 | 0.284 | 0.284 | 0.0 | 16.31 Comm | 0.086619 | 0.086619 | 0.086619 | 0.0 | 4.98 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.08 Other | | 0.1561 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1619507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619507 -3553.5168 -3553.5168 1091.8618 -239.88383 207.19498 3308.2742 -3553.5168 0 1619600 -3553.519 -3553.519 86.252516 226.52422 -36.336306 68.569635 -3553.519 0 1619700 -3553.519 -3553.519 -6.4171259 -9.2134385 -19.54269 9.5047512 -3553.519 0 1619800 -3553.519 -3553.519 -3.9858218 4.5415389 -12.781455 -3.7175492 -3553.519 0 1619876 -3553.519 -3553.519 0.7198862 -0.034947139 1.6689226 0.52568314 -3553.519 0 Loop time of 1.22781 on 1 procs for 369 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 = -3553.5167595 -3553.51903549 -3553.51903549 Force two-norm initial, final = 3.65446 0.00255665 Force max component initial, final = 3.50964 0.0017706 Final line search alpha, max atom move = 1 0.0017706 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74953 | 0.74953 | 0.74953 | 0.0 | 61.05 Neigh | 0.33614 | 0.33614 | 0.33614 | 0.0 | 27.38 Comm | 0.059335 | 0.059335 | 0.059335 | 0.0 | 4.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.08189 | | | 6.67 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: 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 = 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 : 1619876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619876 -3553.5874 -3553.5874 -369.72882 83.267442 -29.57601 -1162.8779 -3553.5874 0 1619900 -3553.5876 -3553.5876 -27.926518 -32.169475 -41.626048 -9.9840311 -3553.5876 0 1620000 -3553.5876 -3553.5876 7.5469178 30.742134 7.7285797 -15.82996 -3553.5876 0 1620100 -3553.5876 -3553.5876 0.10078526 0.44360266 -0.78721277 0.64596591 -3553.5876 0 1620200 -3553.5876 -3553.5876 0.34109348 -0.18957408 0.90322349 0.30963103 -3553.5876 0 1620300 -3553.5876 -3553.5876 -0.14070949 0.14799173 -0.25777931 -0.31234089 -3553.5876 0 1620400 -3553.5876 -3553.5876 -0.011762291 -0.012948937 -0.018541646 -0.0037962896 -3553.5876 0 1620500 -3553.5876 -3553.5876 0.0015246179 0.00028928895 0.0016916297 0.002592935 -3553.5876 0 1620600 -3553.5876 -3553.5876 3.9981257e-05 0.0033322151 -0.0034704569 0.00025818551 -3553.5876 0 1620700 -3553.5876 -3553.5876 1.2638136e-06 9.0403037e-07 3.1401863e-06 -2.5277584e-07 -3553.5876 0 1620800 -3553.5876 -3553.5876 -2.3359443e-07 -2.5222404e-07 -2.6108293e-07 -1.8747633e-07 -3553.5876 0 1620801 -3553.5876 -3553.5876 6.6891175e-08 -4.845335e-07 4.2622356e-07 2.5898346e-07 -3553.5876 0 Loop time of 2.46647 on 1 procs for 925 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 = -3553.58739116 -3553.58764712 -3553.58764712 Force two-norm initial, final = 1.27668 7.52872e-10 Force max component initial, final = 1.23373 5.14044e-10 Final line search alpha, max atom move = 1 5.14044e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 76.58 Neigh | 0.10078 | 0.10078 | 0.10078 | 0.0 | 4.09 Comm | 0.16889 | 0.16889 | 0.16889 | 0.0 | 6.85 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.02 Modify | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.70 Other | | 0.2902 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1620801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620801 -3553.9198 -3553.9198 -1635.3744 693.3187 -321.03086 -5278.4109 -3553.9198 0 1620900 -3553.9257 -3553.9257 42.795094 60.837176 -210.19777 277.74587 -3553.9257 0 1621000 -3553.9258 -3553.9258 20.582542 16.071589 4.4246277 41.251411 -3553.9258 0 1621100 -3553.9258 -3553.9258 4.2627689 6.3774817 3.6621329 2.7486921 -3553.9258 0 1621200 -3553.9258 -3553.9258 -0.3075351 -0.6209241 0.48000871 -0.7816899 -3553.9258 0 1621300 -3553.9258 -3553.9258 0.10447292 0.15833592 0.28051238 -0.12542955 -3553.9258 0 1621400 -3553.9258 -3553.9258 0.013566138 -0.075741511 0.065456845 0.05098308 -3553.9258 0 1621500 -3553.9258 -3553.9258 0.006507207 0.006427942 0.0063784937 0.0067151854 -3553.9258 0 1621600 -3553.9258 -3553.9258 -0.0081880059 -0.0092377463 -0.012082196 -0.0032440751 -3553.9258 0 1621700 -3553.9258 -3553.9258 3.3377908e-06 5.7353692e-06 4.0225888e-07 3.8757444e-06 -3553.9258 0 1621800 -3553.9258 -3553.9258 5.1093448e-07 1.1010432e-06 8.9525273e-07 -4.6349249e-07 -3553.9258 0 1621879 -3553.9258 -3553.9258 -3.2812039e-07 -6.0021666e-07 -2.8613896e-07 -9.8005547e-08 -3553.9258 0 Loop time of 3.07391 on 1 procs for 1078 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 = -3553.91975029 -3553.92583571 -3553.92583571 Force two-norm initial, final = 5.86634 8.69994e-10 Force max component initial, final = 5.59989 6.36712e-10 Final line search alpha, max atom move = 1 6.36712e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1365 | 2.1365 | 2.1365 | 0.0 | 69.51 Neigh | 0.42848 | 0.42848 | 0.42848 | 0.0 | 13.94 Comm | 0.12216 | 0.12216 | 0.12216 | 0.0 | 3.97 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.02 Modify | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.08 Other | | 0.3839 | | | 12.49 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: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 220 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 : 1621879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621879 -3554.5149 -3554.5149 -2975.6075 1069.2685 -571.3909 -9424.7001 -3554.5149 0 1621900 -3554.5319 -3554.5319 -1731.455 1449.8563 -3712.7973 -2931.424 -3554.5319 0 1622000 -3554.5345 -3554.5345 -160.69179 -44.496075 -103.38939 -334.1899 -3554.5345 0 1622100 -3554.5346 -3554.5346 3.4368192 1.2877243 5.7927527 3.2299806 -3554.5346 0 1622200 -3554.5346 -3554.5346 1.0658077 0.80290152 5.9361825 -3.5416609 -3554.5346 0 1622300 -3554.5346 -3554.5346 0.22626544 0.1971266 0.27798781 0.20368191 -3554.5346 0 1622337 -3554.5346 -3554.5346 -0.19277175 -0.1771958 -0.25689223 -0.14422721 -3554.5346 0 Loop time of 2.37336 on 1 procs for 458 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 = -3554.51491799 -3554.5345967 -3554.5345967 Force two-norm initial, final = 10.451 0.000498776 Force max component initial, final = 9.99785 0.000272476 Final line search alpha, max atom move = 1 0.000272476 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 52.86 Neigh | 0.66894 | 0.66894 | 0.66894 | 0.0 | 28.19 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 7.55 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.05 Other | | 0.2692 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 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 : 1622337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622337 -3555.3779 -3555.3779 -4260.5011 1416.7806 -786.38262 -13411.901 -3555.3779 0 1622400 -3555.4176 -3555.4176 81.26565 95.6351 85.3709 62.790949 -3555.4176 0 1622500 -3555.4185 -3555.4185 5.1164544 1.5734679 -5.426016 19.201911 -3555.4185 0 1622600 -3555.4186 -3555.4186 -9.8125242 -4.3469373 -32.768004 7.6773684 -3555.4186 0 1622700 -3555.4186 -3555.4186 2.0003631 7.4512159 -0.38744584 -1.0626808 -3555.4186 0 1622800 -3555.4186 -3555.4186 -2.1919484 -2.5132503 -1.0936806 -2.9689142 -3555.4186 0 1622900 -3555.4186 -3555.4186 0.0049637852 0.00072867159 0.0022752726 0.011887411 -3555.4186 0 1622979 -3555.4186 -3555.4186 -0.00033620863 -0.00069477863 -0.0001412377 -0.00017260955 -3555.4186 0 Loop time of 2.37259 on 1 procs for 642 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 = -3555.3779131 -3555.41860567 -3555.41860567 Force two-norm initial, final = 14.8613 2.2524e-06 Force max component initial, final = 14.2253 7.36731e-07 Final line search alpha, max atom move = 1 7.36731e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 57.84 Neigh | 0.66188 | 0.66188 | 0.66188 | 0.0 | 27.90 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 6.20 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.05 Other | | 0.1897 | | | 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: 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 = 248 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 : 1622979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622979 -3556.515 -3556.515 -5648.3805 1586.8795 -1164.5446 -17367.476 -3556.515 0 1623000 -3556.5739 -3556.5739 -2414.8191 -1813.4306 140.60146 -5571.6282 -3556.5739 0 1623100 -3556.5838 -3556.5838 50.595433 -7.1494224 -0.67581839 159.61154 -3556.5838 0 1623200 -3556.584 -3556.584 0.27223017 10.43166 -18.799278 9.1843087 -3556.584 0 1623300 -3556.5841 -3556.5841 1.9419397 3.3717042 -0.13783527 2.5919503 -3556.5841 0 1623400 -3556.5841 -3556.5841 2.9620298 -4.5099677 1.0299941 12.366063 -3556.5841 0 1623500 -3556.5841 -3556.5841 -0.96831294 -1.4195623 -0.80909081 -0.67628569 -3556.5841 0 1623600 -3556.5841 -3556.5841 -0.02621183 -0.033457382 -0.035981481 -0.0091966253 -3556.5841 0 1623700 -3556.5841 -3556.5841 0.00013765361 -0.00110198 0.00047706331 0.0010378775 -3556.5841 0 1623762 -3556.5841 -3556.5841 8.9829075e-07 4.9731956e-06 1.2966009e-06 -3.5749243e-06 -3556.5841 0 Loop time of 3.22889 on 1 procs for 783 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 = -3556.51496172 -3556.58405386 -3556.58405386 Force two-norm initial, final = 19.2242 6.67073e-09 Force max component initial, final = 18.4166 5.27188e-09 Final line search alpha, max atom move = 1 5.27188e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1789 | 2.1789 | 2.1789 | 0.0 | 67.48 Neigh | 0.53739 | 0.53739 | 0.53739 | 0.0 | 16.64 Comm | 0.17873 | 0.17873 | 0.17873 | 0.0 | 5.54 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.01 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.05 Other | | 0.3318 | | | 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: 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 = 262 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623762 -3557.9272 -3557.9272 -6842.4781 1824.2828 -1349.2675 -21002.45 -3557.9272 0 1623800 -3558.0226 -3558.0226 -130.83156 -2060.7983 2245.8024 -577.49875 -3558.0226 0 1623900 -3558.0304 -3558.0304 -193.91282 -348.075 -169.65522 -64.008236 -3558.0304 0 1624000 -3558.0305 -3558.0305 -98.055846 -59.45109 -97.507813 -137.20863 -3558.0305 0 1624100 -3558.0305 -3558.0305 -12.50222 -30.566467 -16.743733 9.8035403 -3558.0305 0 1624200 -3558.0305 -3558.0305 -2.9293347 -0.30228063 -3.5351932 -4.9505304 -3558.0305 0 1624300 -3558.0305 -3558.0305 0.32378045 -1.1318806 -7.6217297 9.7249517 -3558.0305 0 1624400 -3558.0305 -3558.0305 -0.06491106 2.0447018 -1.0031814 -1.2362536 -3558.0305 0 1624500 -3558.0305 -3558.0305 0.036307151 -0.026584844 0.065491239 0.070015058 -3558.0305 0 1624600 -3558.0305 -3558.0305 0.00036291369 0.0006272474 -0.00090327779 0.0013647715 -3558.0305 0 1624670 -3558.0305 -3558.0305 8.9330819e-06 1.8838343e-05 7.2763482e-06 6.8455467e-07 -3558.0305 0 Loop time of 3.37968 on 1 procs for 908 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 = -3557.92719977 -3558.03050839 -3558.03050839 Force two-norm initial, final = 23.2393 4.02582e-08 Force max component initial, final = 22.2646 1.99623e-08 Final line search alpha, max atom move = 1 1.99623e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.462 | 2.462 | 2.462 | 0.0 | 72.85 Neigh | 0.53277 | 0.53277 | 0.53277 | 0.0 | 15.76 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 3.84 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.05 Other | | 0.2527 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 252 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 : 1624670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624670 -3559.607 -3559.607 -7825.158 2043.6062 -1498.3052 -24020.775 -3559.607 0 1624700 -3559.7321 -3559.7321 -516.93522 64.895208 -661.3046 -954.39626 -3559.7321 0 1624800 -3559.746 -3559.746 503.23249 745.37893 -449.69884 1214.0174 -3559.746 0 1624900 -3559.7463 -3559.7463 -55.346974 -48.374073 26.681441 -144.34829 -3559.7463 0 1625000 -3559.7463 -3559.7463 5.7533908 9.1618672 2.7115264 5.3867788 -3559.7463 0 1625100 -3559.7463 -3559.7463 6.6172404 8.0378129 3.8830973 7.9308109 -3559.7463 0 1625200 -3559.7463 -3559.7463 -1.5640386 -0.31050192 -0.45931234 -3.9223017 -3559.7463 0 1625300 -3559.7463 -3559.7463 -1.0783333 -2.0907678 -3.6601021 2.51587 -3559.7463 0 1625400 -3559.7463 -3559.7463 -0.86638457 -1.0972142 0.32314416 -1.8250837 -3559.7463 0 1625500 -3559.7463 -3559.7463 0.84636134 0.35905259 1.2280333 0.95199813 -3559.7463 0 1625600 -3559.7463 -3559.7463 -0.039740284 0.36192288 -0.55986896 0.078725224 -3559.7463 0 1625700 -3559.7463 -3559.7463 0.063797921 0.27732177 -0.12136723 0.035439229 -3559.7463 0 1625800 -3559.7463 -3559.7463 0.0070326124 0.017058141 0.0088608437 -0.0048211474 -3559.7463 0 1625900 -3559.7463 -3559.7463 0.0067577283 0.017991884 0.0015531234 0.00072817754 -3559.7463 0 1626000 -3559.7463 -3559.7463 0.0032796655 -0.00017973105 0.0029770658 0.0070416619 -3559.7463 0 1626100 -3559.7463 -3559.7463 -3.1792331e-07 8.5797779e-05 -4.9899277e-05 -3.6852272e-05 -3559.7463 0 1626200 -3559.7463 -3559.7463 2.891324e-07 6.4999084e-08 5.0703663e-07 2.9536149e-07 -3559.7463 0 1626215 -3559.7463 -3559.7463 -2.0231919e-07 -3.2565252e-07 1.4511118e-07 -4.2641623e-07 -3559.7463 0 Loop time of 4.49025 on 1 procs for 1545 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 = -3559.60704411 -3559.74630828 -3559.74630828 Force two-norm initial, final = 26.594 6.46195e-10 Force max component initial, final = 25.4551 4.51888e-10 Final line search alpha, max atom move = 1 4.51888e-10 Iterations, force evaluations = 1545 3090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3181 | 3.3181 | 3.3181 | 0.0 | 73.90 Neigh | 0.50345 | 0.50345 | 0.50345 | 0.0 | 11.21 Comm | 0.20894 | 0.20894 | 0.20894 | 0.0 | 4.65 Output | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.02 Modify | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 0.07 Other | | 0.4559 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 308 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 : 1626215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626215 -3561.5211 -3561.5211 -8877.8675 1941.2197 -1747.7588 -26827.063 -3561.5211 0 1626300 -3561.6932 -3561.6932 -84.178546 -227.82716 57.320065 -82.028544 -3561.6932 0 1626400 -3561.6957 -3561.6957 -18.647997 -38.618876 1.6304279 -18.955543 -3561.6957 0 1626500 -3561.6958 -3561.6958 14.043515 117.09257 -30.391125 -44.5709 -3561.6958 0 1626600 -3561.6959 -3561.6959 -0.84731881 -3.5728822 -0.95426606 1.9851918 -3561.6959 0 1626700 -3561.6959 -3561.6959 1.0578856 5.8510235 -2.801169 0.12380223 -3561.6959 0 1626800 -3561.6959 -3561.6959 -0.1876155 -1.2268199 1.1948404 -0.53086709 -3561.6959 0 1626865 -3561.6959 -3561.6959 0.12598216 0.42507431 0.022454195 -0.069582018 -3561.6959 0 Loop time of 2.37112 on 1 procs for 650 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 = -3561.52113134 -3561.69586426 -3561.69586426 Force two-norm initial, final = 29.6669 0.000458459 Force max component initial, final = 28.4175 0.000450031 Final line search alpha, max atom move = 1 0.000450031 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5226 | 1.5226 | 1.5226 | 0.0 | 64.21 Neigh | 0.52611 | 0.52611 | 0.52611 | 0.0 | 22.19 Comm | 0.14986 | 0.14986 | 0.14986 | 0.0 | 6.32 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.05 Other | | 0.1709 | | | 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: 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 = 287 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 : 1626865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626865 -3563.6046 -3563.6046 -9147.8937 1919.8796 -1623.7083 -27739.852 -3563.6046 0 1626900 -3563.7869 -3563.7869 -1524.2401 -1379.8101 -1654.3979 -1538.5124 -3563.7869 0 1627000 -3563.8 -3563.8 -41.231589 -13.447125 -46.71353 -63.534113 -3563.8 0 1627100 -3563.8001 -3563.8001 -9.3038802 2.935873 -17.945475 -12.902039 -3563.8001 0 1627200 -3563.8001 -3563.8001 -2.8201561 -27.629925 -6.036981 25.206437 -3563.8001 0 1627300 -3563.8001 -3563.8001 -2.8682783 2.5082609 -6.2134197 -4.8996762 -3563.8001 0 1627400 -3563.8001 -3563.8001 0.73571066 0.73081641 0.77808319 0.69823237 -3563.8001 0 1627500 -3563.8001 -3563.8001 0.68335496 0.91997755 0.47849866 0.65158867 -3563.8001 0 1627600 -3563.8001 -3563.8001 -0.0094793094 0.069214334 0.067631517 -0.16528378 -3563.8001 0 1627700 -3563.8001 -3563.8001 0.046056669 0.04243892 0.074231572 0.021499515 -3563.8001 0 1627800 -3563.8001 -3563.8001 -0.0079862789 -0.014469182 -0.074972021 0.065482367 -3563.8001 0 1627900 -3563.8001 -3563.8001 -0.018282542 -0.01626254 0.010963548 -0.049548633 -3563.8001 0 1628000 -3563.8001 -3563.8001 -0.00023617508 -0.00021360572 -0.00024397434 -0.00025094519 -3563.8001 0 1628100 -3563.8001 -3563.8001 -1.8035519e-07 -3.405252e-07 -1.4049696e-07 -6.0043427e-08 -3563.8001 0 1628147 -3563.8001 -3563.8001 7.9615836e-08 4.9418451e-08 3.0735253e-07 -1.1792348e-07 -3563.8001 0 Loop time of 3.27904 on 1 procs for 1282 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 = -3563.60460159 -3563.8000866 -3563.8000866 Force two-norm initial, final = 30.709 3.66468e-10 Force max component initial, final = 29.3711 3.25298e-10 Final line search alpha, max atom move = 1 3.25298e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3212 | 2.3212 | 2.3212 | 0.0 | 70.79 Neigh | 0.47408 | 0.47408 | 0.47408 | 0.0 | 14.46 Comm | 0.15977 | 0.15977 | 0.15977 | 0.0 | 4.87 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Modify | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 0.08 Other | | 0.3209 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 324 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 : 1628147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628147 -3565.7204 -3565.7204 -9061.1015 1564.1438 -1479.4392 -27268.009 -3565.7204 0 1628200 -3565.9012 -3565.9012 653.26361 -1423.1699 -106.5394 3489.5001 -3565.9012 0 1628300 -3565.9115 -3565.9115 46.334218 -72.882315 56.770894 155.11408 -3565.9115 0 1628400 -3565.9116 -3565.9116 16.276826 336.91346 -89.435441 -198.64754 -3565.9116 0 1628500 -3565.9117 -3565.9117 -16.551504 0.48616012 -49.066955 -1.0737181 -3565.9117 0 1628600 -3565.9117 -3565.9117 -2.3781803 -3.6799132 5.6183175 -9.0729451 -3565.9117 0 1628700 -3565.9117 -3565.9117 -2.1664134 -8.9487332 4.8913753 -2.4418823 -3565.9117 0 1628800 -3565.9117 -3565.9117 -0.42299545 -0.78425222 -0.048392459 -0.43634168 -3565.9117 0 1628900 -3565.9117 -3565.9117 0.0026628997 0.021748169 -0.080443448 0.066683978 -3565.9117 0 1629000 -3565.9117 -3565.9117 2.0784578e-05 2.3506678e-05 0.00012630764 -8.7460584e-05 -3565.9117 0 1629100 -3565.9117 -3565.9117 -2.107183e-07 -6.8143012e-06 -3.1124603e-06 9.2946065e-06 -3565.9117 0 1629166 -3565.9117 -3565.9117 -5.985957e-08 -8.8466875e-08 -6.6165934e-08 -2.4945899e-08 -3565.9117 0 Loop time of 3.15318 on 1 procs for 1019 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 = -3565.72038915 -3565.9116625 -3565.9116625 Force two-norm initial, final = 30.1749 1.05383e-09 Force max component initial, final = 28.8583 2.48285e-10 Final line search alpha, max atom move = 1 2.48285e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2172 | 2.2172 | 2.2172 | 0.0 | 70.32 Neigh | 0.46451 | 0.46451 | 0.46451 | 0.0 | 14.73 Comm | 0.16577 | 0.16577 | 0.16577 | 0.0 | 5.26 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.02 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.06 Other | | 0.3031 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 264 Dangerous builds = 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 : 1629166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629166 -3567.6421 -3567.6421 -8226.7384 796.64409 -1298.9529 -24177.906 -3567.6421 0 1629200 -3567.7804 -3567.7804 617.60754 882.69894 -33.199808 1003.3235 -3567.7804 0 1629300 -3567.793 -3567.793 70.117996 -316.42185 165.04383 361.73201 -3567.793 0 1629400 -3567.793 -3567.793 2.4184804 11.023423 5.4996206 -9.2676019 -3567.793 0 1629500 -3567.7931 -3567.7931 -11.581933 -14.261542 9.6793771 -30.163635 -3567.7931 0 1629600 -3567.7931 -3567.7931 0.48761525 6.5670003 -2.9738802 -2.1302743 -3567.7931 0 1629700 -3567.7931 -3567.7931 0.027983774 0.047639818 0.01613455 0.020176955 -3567.7931 0 1629800 -3567.7931 -3567.7931 -0.027712038 -0.043110762 0.0059994911 -0.046024842 -3567.7931 0 1629898 -3567.7931 -3567.7931 0.092582039 0.086648912 0.076439903 0.1146573 -3567.7931 0 Loop time of 1.77521 on 1 procs for 732 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 = -3567.64208975 -3567.79305772 -3567.79305772 Force two-norm initial, final = 26.7338 0.000172573 Force max component initial, final = 25.5768 0.0001213 Final line search alpha, max atom move = 1 0.0001213 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 62.37 Neigh | 0.42346 | 0.42346 | 0.42346 | 0.0 | 23.85 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 5.86 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.07 Other | | 0.139 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 264 Dangerous builds = 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 : 1629898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629898 -3569.0594 -3569.0594 -5953.8261 66.395757 -579.85067 -17348.023 -3569.0594 0 1629900 -3569.0637 -3569.0637 -2926.4271 -4560.07 -4493.3235 274.1122 -3569.0637 0 1630000 -3569.1352 -3569.1352 108.11042 -151.78446 281.61381 194.50189 -3569.1352 0 1630100 -3569.1359 -3569.1359 2.6829484 -3.2242166 5.7853793 5.4876826 -3569.1359 0 1630200 -3569.1359 -3569.1359 11.954852 20.647259 7.6641178 7.5531787 -3569.1359 0 1630300 -3569.1359 -3569.1359 6.4959456 8.5258092 -11.126315 22.088343 -3569.1359 0 1630400 -3569.1359 -3569.1359 -0.22626159 1.4287714 2.4503828 -4.5579389 -3569.1359 0 1630500 -3569.1359 -3569.1359 -0.35484275 -0.27054867 -0.58527764 -0.20870194 -3569.1359 0 1630600 -3569.1359 -3569.1359 -0.071527158 -0.046851859 -0.053325173 -0.11440444 -3569.1359 0 1630700 -3569.1359 -3569.1359 0.0086596007 0.0080708659 0.0098561821 0.0080517539 -3569.1359 0 1630800 -3569.1359 -3569.1359 2.85863e-05 2.5982096e-05 3.0757002e-05 2.9019801e-05 -3569.1359 0 1630900 -3569.1359 -3569.1359 -5.5990521e-08 -1.0286611e-07 -1.6019105e-07 9.5085597e-08 -3569.1359 0 1630926 -3569.1359 -3569.1359 1.0447671e-06 8.1901749e-08 4.0862527e-06 -1.0338532e-06 -3569.1359 0 Loop time of 2.98382 on 1 procs for 1028 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 = -3569.05943913 -3569.13592459 -3569.13592459 Force two-norm initial, final = 19.168 4.47235e-09 Force max component initial, final = 18.3447 4.32002e-09 Final line search alpha, max atom move = 1 4.32002e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0332 | 2.0332 | 2.0332 | 0.0 | 68.14 Neigh | 0.40756 | 0.40756 | 0.40756 | 0.0 | 13.66 Comm | 0.22033 | 0.22033 | 0.22033 | 0.0 | 7.38 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.02 Modify | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.08 Other | | 0.3199 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 278 Dangerous builds = 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 : 1630926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630926 -3569.6455 -3569.6455 -2352.0035 -732.22578 505.32254 -6829.1073 -3569.6455 0 1631000 -3569.6568 -3569.6568 147.68651 33.809486 121.25573 287.9943 -3569.6568 0 1631100 -3569.657 -3569.657 -19.12125 -30.422571 -21.913535 -5.0276433 -3569.657 0 1631200 -3569.657 -3569.657 -2.5914588 5.2556172 -7.2811891 -5.7488044 -3569.657 0 1631300 -3569.657 -3569.657 -2.6071015 -7.3776473 3.472429 -3.9160861 -3569.657 0 1631400 -3569.657 -3569.657 0.022997545 -0.18481292 0.3463181 -0.092512548 -3569.657 0 1631500 -3569.657 -3569.657 0.0069806222 0.010430849 0.0078139187 0.0026970992 -3569.657 0 1631600 -3569.657 -3569.657 4.4504167e-05 4.6910576e-05 4.971395e-05 3.6887975e-05 -3569.657 0 1631700 -3569.657 -3569.657 -7.8070455e-07 -8.2575487e-07 2.1058374e-07 -1.7269425e-06 -3569.657 0 1631715 -3569.657 -3569.657 -3.4750797e-07 -6.7702563e-07 -3.4939197e-07 -1.6106314e-08 -3569.657 0 Loop time of 2.08666 on 1 procs for 789 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 = -3569.64547077 -3569.6570209 -3569.6570209 Force two-norm initial, final = 7.6065 8.88301e-10 Force max component initial, final = 7.21958 7.15656e-10 Final line search alpha, max atom move = 1 7.15656e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 67.94 Neigh | 0.333 | 0.333 | 0.333 | 0.0 | 15.96 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 6.52 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.03 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.09 Other | | 0.1974 | | | 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: 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 = 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 : 1631715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631715 -3569.2427 -3569.2427 1872.4486 -1693.0268 1674.346 5636.0267 -3569.2427 0 1631800 -3569.2501 -3569.2501 66.388362 54.62758 36.18504 108.35246 -3569.2501 0 1631900 -3569.2502 -3569.2502 -30.830075 20.30601 -80.98267 -31.813564 -3569.2502 0 1632000 -3569.2502 -3569.2502 -0.12013339 -0.040602587 0.0077286132 -0.32752621 -3569.2502 0 1632100 -3569.2502 -3569.2502 -0.072435673 -0.059703567 -0.027942738 -0.12966071 -3569.2502 0 1632200 -3569.2502 -3569.2502 -0.06212084 -0.046300188 -0.059465485 -0.080596846 -3569.2502 0 1632300 -3569.2502 -3569.2502 -0.015588755 -0.014256839 -0.0068719564 -0.025637471 -3569.2502 0 1632400 -3569.2502 -3569.2502 -0.0074284647 -0.0051074343 -0.008103135 -0.0090748248 -3569.2502 0 1632500 -3569.2502 -3569.2502 0.00063296451 0.00060952885 0.00053557769 0.00075378698 -3569.2502 0 1632600 -3569.2502 -3569.2502 2.0964064e-07 -6.8123816e-08 5.4091489e-07 1.5613084e-07 -3569.2502 0 1632632 -3569.2502 -3569.2502 2.2225759e-07 6.5794211e-07 3.1700162e-07 -3.0817096e-07 -3569.2502 0 Loop time of 2.72425 on 1 procs for 917 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 = -3569.24266603 -3569.25023002 -3569.25023002 Force two-norm initial, final = 6.71544 1.02775e-09 Force max component initial, final = 5.9577 6.95599e-10 Final line search alpha, max atom move = 1 6.95599e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1784 | 2.1784 | 2.1784 | 0.0 | 79.96 Neigh | 0.16994 | 0.16994 | 0.16994 | 0.0 | 6.24 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 4.38 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.02 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.06 Other | | 0.2542 | | | 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: 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 = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632632 -3567.9914 -3567.9914 5636.1088 -2735.3302 2693.537 16950.12 -3567.9914 0 1632700 -3568.0548 -3568.0548 -100.77593 -70.704543 -57.587108 -174.03613 -3568.0548 0 1632800 -3568.0564 -3568.0564 -346.77205 -191.02797 -437.30344 -411.98473 -3568.0564 0 1632900 -3568.0565 -3568.0565 0.46233059 -4.6409513 3.0352897 2.9926534 -3568.0565 0 1633000 -3568.0565 -3568.0565 -1.9834276 -2.88724 -1.1121223 -1.9509207 -3568.0565 0 1633100 -3568.0565 -3568.0565 -0.24508295 0.11840885 -2.1128024 1.2591447 -3568.0565 0 1633171 -3568.0565 -3568.0565 0.13902423 0.10276355 0.26085577 0.053453378 -3568.0565 0 Loop time of 2.2081 on 1 procs for 539 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 = -3567.99136603 -3568.05650877 -3568.05650877 Force two-norm initial, final = 19.1735 0.00036415 Force max component initial, final = 17.9189 0.000275805 Final line search alpha, max atom move = 1 0.000275805 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 65.11 Neigh | 0.45367 | 0.45367 | 0.45367 | 0.0 | 20.55 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 4.98 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.06 Other | | 0.2051 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1633171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633171 -3566.2338 -3566.2338 8613.8556 -2903.5417 3398.0566 25347.052 -3566.2338 0 1633200 -3566.3588 -3566.3588 -403.21433 -352.03831 -333.11615 -524.48852 -3566.3588 0 1633300 -3566.3687 -3566.3687 119.30916 373.84562 -48.801955 32.883808 -3566.3687 0 1633400 -3566.3688 -3566.3688 -3.8936409 -22.730275 5.6178194 5.4315329 -3566.3688 0 1633500 -3566.3688 -3566.3688 -8.1625064 -5.8827435 -12.789638 -5.8151382 -3566.3688 0 1633585 -3566.3688 -3566.3688 2.5382837 2.5530488 2.7465947 2.3152075 -3566.3688 0 Loop time of 1.83568 on 1 procs for 414 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 = -3566.23379457 -3566.36884057 -3566.36884057 Force two-norm initial, final = 28.3651 0.00477091 Force max component initial, final = 26.8017 0.00290497 Final line search alpha, max atom move = 1 0.00290497 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 56.93 Neigh | 0.51523 | 0.51523 | 0.51523 | 0.0 | 28.07 Comm | 0.099737 | 0.099737 | 0.099737 | 0.0 | 5.43 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.1742 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 249 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633585 -3564.3126 -3564.3126 9693.2336 -3233.2218 3478.6186 28834.304 -3564.3126 0 1633600 -3564.454 -3564.454 -3764.1193 5355.0825 -13837.256 -2810.184 -3564.454 0 1633700 -3564.4835 -3564.4835 59.171178 -23.313225 103.39441 97.432352 -3564.4835 0 1633800 -3564.4838 -3564.4838 -9.3177757 -6.5111724 0.97818564 -22.42034 -3564.4838 0 1633900 -3564.4838 -3564.4838 -42.978461 -40.509157 -69.900593 -18.525633 -3564.4838 0 1634000 -3564.4838 -3564.4838 -7.2855702 -23.384191 12.304875 -10.777395 -3564.4838 0 1634100 -3564.4838 -3564.4838 -2.2069262 -3.6142465 -5.6232922 2.6167603 -3564.4838 0 1634200 -3564.4838 -3564.4838 -0.0047646706 -0.074341283 0.16905685 -0.10900958 -3564.4838 0 1634300 -3564.4838 -3564.4838 0.00057564819 -0.0091835115 -0.0038707473 0.014781203 -3564.4838 0 1634400 -3564.4838 -3564.4838 -2.448054e-05 2.2347462e-06 -4.7958318e-05 -2.7718048e-05 -3564.4838 0 1634500 -3564.4838 -3564.4838 5.5720595e-07 3.7548588e-08 -2.0181177e-08 1.6542504e-06 -3564.4838 0 1634541 -3564.4838 -3564.4838 8.4414052e-08 3.6650844e-08 5.5911253e-08 1.6068006e-07 -3564.4838 0 Loop time of 3.27407 on 1 procs for 956 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 = -3564.31261937 -3564.48384801 -3564.48384801 Force two-norm initial, final = 32.214 2.49176e-10 Force max component initial, final = 30.4995 1.69948e-10 Final line search alpha, max atom move = 1 1.69948e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2584 | 2.2584 | 2.2584 | 0.0 | 68.98 Neigh | 0.47846 | 0.47846 | 0.47846 | 0.0 | 14.61 Comm | 0.19943 | 0.19943 | 0.19943 | 0.0 | 6.09 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.01 Modify | 0.001863 | 0.001863 | 0.001863 | 0.0 | 0.06 Other | | 0.3355 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 287 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 : 1634541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634541 -3565.6599 -3565.6599 -5682.4307 -1159.2971 703.8197 -16591.815 -3565.6599 0 1634600 -3565.7237 -3565.7237 -2125.4841 -3303.2983 -1554.5264 -1518.6274 -3565.7237 0 1634700 -3565.7269 -3565.7269 136.89744 181.88544 177.50103 51.305842 -3565.7269 0 1634800 -3565.727 -3565.727 -48.178006 -78.413511 -15.464423 -50.656084 -3565.727 0 1634900 -3565.727 -3565.727 -8.3833713 -1.2625669 -14.985378 -8.9021691 -3565.727 0 1635000 -3565.727 -3565.727 0.51548076 -2.5765831 2.4770073 1.646018 -3565.727 0 1635100 -3565.727 -3565.727 -0.67307073 -0.78159873 0.60058838 -1.8382018 -3565.727 0 1635200 -3565.727 -3565.727 0.21837203 1.2820911 0.17507573 -0.8020507 -3565.727 0 1635207 -3565.727 -3565.727 -0.9823491 -1.0229981 -1.7130469 -0.21100231 -3565.727 0 Loop time of 2.46595 on 1 procs for 666 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 = -3565.65986705 -3565.72698639 -3565.72698639 Force two-norm initial, final = 18.3616 0.00225851 Force max component initial, final = 17.5568 0.00181213 Final line search alpha, max atom move = 1 0.00181213 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 58.79 Neigh | 0.7036 | 0.7036 | 0.7036 | 0.0 | 28.53 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 4.80 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.02 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.05 Other | | 0.1923 | | | 7.80 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: 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 = 302 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635207 -3563.7695 -3563.7695 9226.325 -3709.902 3899.6429 27489.234 -3563.7695 0 1635300 -3563.924 -3563.924 -66.509088 73.023744 -206.14905 -66.401963 -3563.924 0 1635400 -3563.9255 -3563.9255 -46.1644 11.42245 -48.889894 -101.02576 -3563.9255 0 1635500 -3563.9255 -3563.9255 -5.4848146 2.4261321 -6.5488364 -12.33174 -3563.9255 0 1635600 -3563.9255 -3563.9255 8.887414 5.3768983 24.802873 -3.517529 -3563.9255 0 1635700 -3563.9255 -3563.9255 -0.73395506 -5.9582676 5.3550566 -1.5986541 -3563.9255 0 1635800 -3563.9255 -3563.9255 -0.0069225386 0.022195255 -0.10230444 0.05934157 -3563.9255 0 1635900 -3563.9255 -3563.9255 -0.026328813 -0.019388525 -0.051074615 -0.0085232988 -3563.9255 0 1636000 -3563.9255 -3563.9255 0.000440998 0.00045334492 0.00049594047 0.0003737086 -3563.9255 0 1636089 -3563.9255 -3563.9255 3.7515952e-06 5.1224443e-06 2.8508375e-06 3.2815037e-06 -3563.9255 0 Loop time of 3.26673 on 1 procs for 882 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 = -3563.76945582 -3563.9255341 -3563.9255341 Force two-norm initial, final = 30.8699 7.933e-09 Force max component initial, final = 29.0804 5.42166e-09 Final line search alpha, max atom move = 1 5.42166e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1048 | 2.1048 | 2.1048 | 0.0 | 64.43 Neigh | 0.65837 | 0.65837 | 0.65837 | 0.0 | 20.15 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 5.88 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.06 Other | | 0.309 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1636089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636089 -3562.106 -3562.106 8897.1159 -3213.5175 3471.9535 26432.912 -3562.106 0 1636100 -3562.2185 -3562.2185 -1535.7411 -1392.4116 -1806.4517 -1408.3601 -3562.2185 0 1636200 -3562.2452 -3562.2452 -105.9666 -203.23406 207.36517 -322.03093 -3562.2452 0 1636300 -3562.2456 -3562.2456 12.690744 15.385508 4.7644037 17.922319 -3562.2456 0 1636400 -3562.2457 -3562.2457 6.8101054 -22.863955 56.858937 -13.564666 -3562.2457 0 1636500 -3562.2457 -3562.2457 -3.0631349 -2.2364513 -4.8878297 -2.0651237 -3562.2457 0 1636547 -3562.2457 -3562.2457 1.3153244 1.2305887 1.2865245 1.42886 -3562.2457 0 Loop time of 1.56662 on 1 procs for 458 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 = -3562.10597831 -3562.24566368 -3562.24566368 Force two-norm initial, final = 29.5534 0.00339222 Force max component initial, final = 27.9734 0.00151208 Final line search alpha, max atom move = 1 0.00151208 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87851 | 0.87851 | 0.87851 | 0.0 | 56.08 Neigh | 0.45792 | 0.45792 | 0.45792 | 0.0 | 29.23 Comm | 0.074829 | 0.074829 | 0.074829 | 0.0 | 4.78 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.1543 | | | 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: 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 = 261 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636547 -3560.6705 -3560.6705 7595.7258 -3026.3916 2885.8866 22927.682 -3560.6705 0 1636600 -3560.7743 -3560.7743 -961.62839 -2365.2202 800.938 -1320.603 -3560.7743 0 1636700 -3560.7774 -3560.7774 -49.735659 -16.04333 -36.888528 -96.275119 -3560.7774 0 1636800 -3560.7776 -3560.7776 7.1370381 -1.0369812 -47.437163 69.885258 -3560.7776 0 1636900 -3560.7776 -3560.7776 4.0768027 -3.0388393 1.665327 13.60392 -3560.7776 0 1637000 -3560.7776 -3560.7776 -2.2589433 -6.2155124 0.60927839 -1.1705958 -3560.7776 0 1637100 -3560.7776 -3560.7776 -0.27071514 0.050162198 -0.15759384 -0.70471377 -3560.7776 0 1637184 -3560.7776 -3560.7776 -0.049852122 -0.16988739 -0.065204441 0.085535469 -3560.7776 0 Loop time of 2.77688 on 1 procs for 637 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 = -3560.67046998 -3560.77762074 -3560.77762074 Force two-norm initial, final = 25.6642 0.000231978 Force max component initial, final = 24.273 0.000179927 Final line search alpha, max atom move = 1 0.000179927 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8241 | 1.8241 | 1.8241 | 0.0 | 65.69 Neigh | 0.60482 | 0.60482 | 0.60482 | 0.0 | 21.78 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 4.73 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.05 Other | | 0.215 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 309 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 : 1637184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637184 -3559.4956 -3559.4956 6351.596 -2300.4478 2354.2983 19000.937 -3559.4956 0 1637200 -3559.5599 -3559.5599 -214.88602 3646.0094 -4048.5601 -242.10739 -3559.5599 0 1637300 -3559.5692 -3559.5692 -227.23389 -331.70811 -136.40292 -213.59063 -3559.5692 0 1637400 -3559.5694 -3559.5694 36.366024 6.198373 65.670859 37.228838 -3559.5694 0 1637500 -3559.5694 -3559.5694 -1.7933457 -5.14177 -10.604439 10.366171 -3559.5694 0 1637600 -3559.5694 -3559.5694 -13.612246 -15.937992 -15.415686 -9.4830598 -3559.5694 0 1637700 -3559.5694 -3559.5694 -0.44535928 -0.41565828 -0.30739451 -0.61302506 -3559.5694 0 1637800 -3559.5694 -3559.5694 0.00045240928 0.021416113 -0.00057235937 -0.019486526 -3559.5694 0 1637891 -3559.5694 -3559.5694 -0.0043408248 0.0086819804 0.021108884 -0.042813339 -3559.5694 0 Loop time of 2.64377 on 1 procs for 707 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 = -3559.4956087 -3559.56940617 -3559.56940617 Force two-norm initial, final = 21.2284 5.16726e-05 Force max component initial, final = 20.1224 4.53397e-05 Final line search alpha, max atom move = 1 4.53397e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8661 | 1.8661 | 1.8661 | 0.0 | 70.59 Neigh | 0.36426 | 0.36426 | 0.36426 | 0.0 | 13.78 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 6.85 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.05 Other | | 0.2305 | | | 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: 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 = 213 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637891 -3558.5955 -3558.5955 4803.6433 -1913.471 1744.0774 14580.323 -3558.5955 0 1637900 -3558.6269 -3558.6269 -1946.7177 5597.8167 -10586.27 -851.69958 -3558.6269 0 1638000 -3558.639 -3558.639 -139.21705 -545.11686 281.77129 -154.30559 -3558.639 0 1638100 -3558.6394 -3558.6394 -3.063218 -3.2828169 -0.81550177 -5.0913353 -3558.6394 0 1638200 -3558.6394 -3558.6394 12.729382 6.2165669 4.5872299 27.384348 -3558.6394 0 1638300 -3558.6394 -3558.6394 -4.5527225 0.94002084 -6.7077462 -7.890442 -3558.6394 0 1638400 -3558.6394 -3558.6394 0.10151086 0.15841028 0.065052995 0.081069305 -3558.6394 0 1638500 -3558.6394 -3558.6394 -0.045127575 -0.054180752 -0.0247972 -0.056404773 -3558.6394 0 1638600 -3558.6394 -3558.6394 -0.0013272028 0.0069355802 -0.0079205992 -0.0029965894 -3558.6394 0 1638677 -3558.6394 -3558.6394 -2.5233786e-07 -9.821867e-07 7.1419569e-07 -4.8902257e-07 -3558.6394 0 Loop time of 2.11153 on 1 procs for 786 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 = -3558.59546423 -3558.63939429 -3558.63939429 Force two-norm initial, final = 16.298 3.81823e-09 Force max component initial, final = 15.4453 1.04071e-09 Final line search alpha, max atom move = 1 1.04071e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 72.09 Neigh | 0.21077 | 0.21077 | 0.21077 | 0.0 | 9.98 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 5.06 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.06 Other | | 0.2701 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 149 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 : 1638677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638677 -3557.9746 -3557.9746 3303.8862 -1439.4212 1218.801 10132.279 -3557.9746 0 1638700 -3557.9936 -3557.9936 107.13092 217.94749 125.34654 -21.901278 -3557.9936 0 1638800 -3557.9958 -3557.9958 -36.734519 -53.91552 -45.706023 -10.582013 -3557.9958 0 1638900 -3557.9958 -3557.9958 -4.8776778 0.71764471 -10.159135 -5.1915436 -3557.9958 0 1639000 -3557.9958 -3557.9958 0.30448863 2.1248026 0.49620026 -1.7075369 -3557.9958 0 1639100 -3557.9958 -3557.9958 -0.63672097 5.3229041 -3.8940311 -3.339036 -3557.9958 0 1639200 -3557.9958 -3557.9958 0.19240592 0.15006598 -0.0018873004 0.4290391 -3557.9958 0 1639300 -3557.9958 -3557.9958 0.0047908982 0.013169224 0.010864534 -0.0096610635 -3557.9958 0 1639400 -3557.9958 -3557.9958 -0.0027565292 -0.0074062133 -0.0024490834 0.001585709 -3557.9958 0 1639500 -3557.9958 -3557.9958 2.0946221e-06 2.4855461e-06 2.2226577e-06 1.5756625e-06 -3557.9958 0 1639529 -3557.9958 -3557.9958 8.84503e-08 -8.5343091e-08 1.1110629e-07 2.395877e-07 -3557.9958 0 Loop time of 2.14259 on 1 procs for 852 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 = -3557.9745635 -3557.99580194 -3557.99580194 Force two-norm initial, final = 11.3334 7.51965e-10 Force max component initial, final = 10.7357 2.53855e-10 Final line search alpha, max atom move = 1 2.53855e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 69.71 Neigh | 0.32835 | 0.32835 | 0.32835 | 0.0 | 15.32 Comm | 0.085749 | 0.085749 | 0.085749 | 0.0 | 4.00 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.08 Other | | 0.2327 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639529 -3557.6341 -3557.6341 2030.0212 -532.0803 748.70859 5873.4353 -3557.6341 0 1639600 -3557.6408 -3557.6408 54.999568 245.00411 -599.72927 519.72387 -3557.6408 0 1639700 -3557.6409 -3557.6409 22.713441 14.77234 53.960069 -0.59208528 -3557.6409 0 1639800 -3557.6409 -3557.6409 -1.6426797 7.2017403 -29.706232 17.576453 -3557.6409 0 1639900 -3557.6409 -3557.6409 0.64608994 1.4899973 0.095163374 0.35310912 -3557.6409 0 1640000 -3557.6409 -3557.6409 0.42744941 0.17790888 0.62206132 0.48237802 -3557.6409 0 1640090 -3557.6409 -3557.6409 0.28360497 -0.1600254 1.0168071 -0.0059667485 -3557.6409 0 Loop time of 1.65753 on 1 procs for 561 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 = -3557.63414944 -3557.64091586 -3557.64091586 Force two-norm initial, final = 6.51822 0.00120737 Force max component initial, final = 6.22419 0.00107762 Final line search alpha, max atom move = 1 0.00107762 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 66.56 Neigh | 0.30384 | 0.30384 | 0.30384 | 0.0 | 18.33 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 7.26 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.07 Other | | 0.1287 | | | 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: 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 = 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 : 1640090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640090 -3557.573 -3557.573 240.20828 -254.68147 32.426895 942.87941 -3557.573 0 1640100 -3557.5732 -3557.5732 -54.10049 -97.908976 -117.75936 53.366865 -3557.5732 0 1640200 -3557.5732 -3557.5732 1.4136236 6.9901086 -10.750873 8.0016354 -3557.5732 0 1640300 -3557.5732 -3557.5732 1.3358493 -1.9997759 1.9671191 4.0402045 -3557.5732 0 1640400 -3557.5732 -3557.5732 0.8494278 0.91564575 0.74390156 0.8887361 -3557.5732 0 1640500 -3557.5732 -3557.5732 0.0058888399 0.0064735769 0.0068906625 0.0043022803 -3557.5732 0 1640600 -3557.5732 -3557.5732 -6.7051649e-06 2.405269e-05 3.6730361e-05 -8.0898545e-05 -3557.5732 0 1640696 -3557.5732 -3557.5732 -1.0646976e-06 5.2244047e-06 -7.0973256e-06 -1.3211717e-06 -3557.5732 0 Loop time of 1.52588 on 1 procs for 606 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 = -3557.57298412 -3557.57321102 -3557.57321102 Force two-norm initial, final = 1.08306 9.52742e-09 Force max component initial, final = 0.999282 7.52198e-09 Final line search alpha, max atom move = 1 7.52198e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 74.68 Neigh | 0.15929 | 0.15929 | 0.15929 | 0.0 | 10.44 Comm | 0.076176 | 0.076176 | 0.076176 | 0.0 | 4.99 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.08 Other | | 0.1494 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1640696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640696 -3557.7904 -3557.7904 -1131.5964 406.76614 -405.3134 -3396.2418 -3557.7904 0 1640700 -3557.7918 -3557.7918 326.69331 1007.8245 2354.6263 -2382.3709 -3557.7918 0 1640800 -3557.7928 -3557.7928 -3.4064789 3.6859537 -2.8678456 -11.037545 -3557.7928 0 1640900 -3557.7928 -3557.7928 0.13117405 1.1494799 -0.1747631 -0.58119466 -3557.7928 0 1641000 -3557.7928 -3557.7928 -0.78628782 -0.88828206 -2.4180463 0.94746495 -3557.7928 0 1641061 -3557.7928 -3557.7928 0.22883469 1.2346357 0.0072420485 -0.55537366 -3557.7928 0 Loop time of 0.923648 on 1 procs for 365 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 = -3557.79043897 -3557.79284853 -3557.79284853 Force two-norm initial, final = 3.78032 0.0014507 Force max component initial, final = 3.59945 0.00130843 Final line search alpha, max atom move = 1 0.00130843 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67088 | 0.67088 | 0.67088 | 0.0 | 72.63 Neigh | 0.13456 | 0.13456 | 0.13456 | 0.0 | 14.57 Comm | 0.048473 | 0.048473 | 0.048473 | 0.0 | 5.25 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.06888 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 114 Dangerous builds = 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 : 1641061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641061 -3558.2874 -3558.2874 -2489.2354 1163.3008 -899.36243 -7731.6445 -3558.2874 0 1641100 -3558.2995 -3558.2995 -89.638699 -62.143957 -84.1005 -122.67164 -3558.2995 0 1641200 -3558.3001 -3558.3001 -147.95821 -136.41324 -175.39599 -132.06539 -3558.3001 0 1641300 -3558.3001 -3558.3001 -0.32725935 -14.628333 6.3108195 7.3357357 -3558.3001 0 1641400 -3558.3001 -3558.3001 -1.1081112 1.3647747 -2.104828 -2.5842802 -3558.3001 0 1641500 -3558.3001 -3558.3001 0.10343685 -0.07550762 -0.11781424 0.50363243 -3558.3001 0 1641600 -3558.3001 -3558.3001 -0.11299813 -0.0041565621 -0.21543508 -0.11940274 -3558.3001 0 1641700 -3558.3001 -3558.3001 0.14033618 0.25348004 0.054188363 0.11334015 -3558.3001 0 1641800 -3558.3001 -3558.3001 0.013300657 -0.0033062482 0.058589967 -0.015381748 -3558.3001 0 1641900 -3558.3001 -3558.3001 3.3861265e-05 1.6613031e-06 3.9946036e-05 5.9976455e-05 -3558.3001 0 1642000 -3558.3001 -3558.3001 1.1421829e-06 1.162685e-06 1.1982443e-06 1.0656193e-06 -3558.3001 0 1642082 -3558.3001 -3558.3001 -1.6523727e-07 -4.0781133e-07 -3.1431324e-07 2.2641275e-07 -3558.3001 0 Loop time of 2.48766 on 1 procs for 1021 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 = -3558.28738647 -3558.3001065 -3558.3001065 Force two-norm initial, final = 8.63752 5.97742e-10 Force max component initial, final = 8.19381 4.32127e-10 Final line search alpha, max atom move = 1 4.32127e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 73.95 Neigh | 0.26667 | 0.26667 | 0.26667 | 0.0 | 10.72 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 5.50 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.02 Modify | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 0.08 Other | | 0.242 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 176 Dangerous builds = 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 : 1642082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642082 -3559.0635 -3559.0635 -3796.5459 1489.6705 -1345.8547 -11533.453 -3559.0635 0 1642100 -3559.0897 -3559.0897 -1484.8144 -3869.6281 -710.55661 125.74148 -3559.0897 0 1642200 -3559.0938 -3559.0938 144.26294 13.069759 335.16232 84.556737 -3559.0938 0 1642300 -3559.0938 -3559.0938 -11.055727 -43.81161 34.748062 -24.103631 -3559.0938 0 1642400 -3559.0938 -3559.0938 -6.3426519 -37.28656 -6.6592284 24.917833 -3559.0938 0 1642500 -3559.0938 -3559.0938 3.7219558 -2.5138985 3.0231835 10.656582 -3559.0938 0 1642600 -3559.0938 -3559.0938 -0.58199965 -2.0016645 0.38061339 -0.12494783 -3559.0938 0 1642606 -3559.0938 -3559.0938 -0.10467954 0.039476447 -0.31368887 -0.039826195 -3559.0938 0 Loop time of 1.41497 on 1 procs for 524 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 = -3559.0635114 -3559.09381686 -3559.09381686 Force two-norm initial, final = 12.8802 0.000497502 Force max component initial, final = 12.2214 0.000332342 Final line search alpha, max atom move = 1 0.000332342 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83479 | 0.83479 | 0.83479 | 0.0 | 59.00 Neigh | 0.38569 | 0.38569 | 0.38569 | 0.0 | 27.26 Comm | 0.080272 | 0.080272 | 0.080272 | 0.0 | 5.67 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.03 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.09 Other | | 0.1126 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 282 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 : 1642606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642606 -3560.1156 -3560.1156 -5087.058 1882.5682 -1825.8068 -15317.935 -3560.1156 0 1642700 -3560.17 -3560.17 -168.40381 -313.92945 64.100594 -255.38257 -3560.17 0 1642800 -3560.1703 -3560.1703 -10.818273 -9.1661306 -14.412795 -8.8758928 -3560.1703 0 1642900 -3560.1704 -3560.1704 -10.545551 -0.51182637 -33.378656 2.2538287 -3560.1704 0 1643000 -3560.1704 -3560.1704 0.7811236 0.93895566 2.4077388 -1.0033236 -3560.1704 0 1643100 -3560.1704 -3560.1704 -0.045539404 -0.092534459 -0.22065263 0.17656887 -3560.1704 0 1643200 -3560.1704 -3560.1704 -0.090880721 -0.19602944 -0.24501554 0.16840282 -3560.1704 0 1643300 -3560.1704 -3560.1704 0.020630306 0.017498177 0.027322983 0.017069757 -3560.1704 0 1643400 -3560.1704 -3560.1704 -7.3746134e-05 0.00013233601 0.0002293509 -0.00058292532 -3560.1704 0 1643500 -3560.1704 -3560.1704 -5.4730674e-05 -5.1795995e-05 -7.327569e-05 -3.9120338e-05 -3560.1704 0 1643600 -3560.1704 -3560.1704 -8.4480384e-09 -5.3388244e-07 -5.4340314e-07 1.0519415e-06 -3560.1704 0 1643675 -3560.1704 -3560.1704 -1.4512313e-07 -4.2054783e-07 -1.8635284e-07 1.7153127e-07 -3560.1704 0 Loop time of 2.77271 on 1 procs for 1069 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 = -3560.11558598 -3560.1703599 -3560.1703599 Force two-norm initial, final = 17.1035 6.18941e-10 Force max component initial, final = 16.2285 4.45418e-10 Final line search alpha, max atom move = 1 4.45418e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0273 | 2.0273 | 2.0273 | 0.0 | 73.12 Neigh | 0.29122 | 0.29122 | 0.29122 | 0.0 | 10.50 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 4.21 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.02 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.06 Other | | 0.3353 | | | 12.09 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: 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 = 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 : 1643675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643675 -3561.4353 -3561.4353 -6160.9432 2347.9997 -2206.7605 -18624.069 -3561.4353 0 1643700 -3561.5098 -3561.5098 373.13709 579.10573 261.82627 278.47925 -3561.5098 0 1643800 -3561.5183 -3561.5183 101.87909 680.26797 -257.10812 -117.52259 -3561.5183 0 1643900 -3561.5185 -3561.5185 23.344577 -1.7996396 69.807255 2.0261155 -3561.5185 0 1644000 -3561.5185 -3561.5185 -2.6372704 -0.27458205 -6.9948161 -0.64241308 -3561.5185 0 1644100 -3561.5185 -3561.5185 -7.9963424 -3.9590595 -8.8039345 -11.226033 -3561.5185 0 1644200 -3561.5185 -3561.5185 -0.013884316 0.11764113 0.19502218 -0.35431626 -3561.5185 0 1644300 -3561.5185 -3561.5185 -0.10764464 0.15540618 -0.37220174 -0.10613835 -3561.5185 0 1644319 -3561.5185 -3561.5185 -0.071789214 -0.23107839 -0.035463772 0.051174518 -3561.5185 0 Loop time of 1.92464 on 1 procs for 644 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 = -3561.43529574 -3561.51849088 -3561.51849088 Force two-norm initial, final = 20.8134 0.000266584 Force max component initial, final = 19.7262 0.000244665 Final line search alpha, max atom move = 1 0.000244665 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 58.40 Neigh | 0.55447 | 0.55447 | 0.55447 | 0.0 | 28.81 Comm | 0.063958 | 0.063958 | 0.063958 | 0.0 | 3.32 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.06 Other | | 0.1805 | | | 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: 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 = 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 : 1644319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644319 -3562.9934 -3562.9934 -7098.081 2816.2529 -2616.3391 -21494.157 -3562.9934 0 1644400 -3563.1047 -3563.1047 -127.82087 -34.485724 -78.754041 -270.22284 -3563.1047 0 1644500 -3563.106 -3563.106 20.479388 31.006023 -2.8356825 33.267823 -3563.106 0 1644600 -3563.106 -3563.106 3.4168999 -22.999299 44.095964 -10.845966 -3563.106 0 1644700 -3563.106 -3563.106 -6.3463545 -18.315587 8.5484578 -9.2719341 -3563.106 0 1644800 -3563.106 -3563.106 -2.6025942 -2.1955659 -4.9359252 -0.67629149 -3563.106 0 1644900 -3563.106 -3563.106 0.49980059 0.88845676 1.205545 -0.59459994 -3563.106 0 1645000 -3563.106 -3563.106 0.0015616483 0.018135713 -0.0083041771 -0.005146591 -3563.106 0 1645100 -3563.106 -3563.106 -7.2545621e-06 -7.2824383e-05 0.00020664489 -0.00015558419 -3563.106 0 1645200 -3563.106 -3563.106 1.253921e-08 1.1159186e-05 -1.7698098e-05 6.5765297e-06 -3563.106 0 1645233 -3563.106 -3563.106 2.4228297e-07 5.2882906e-07 1.0447282e-06 -8.4670833e-07 -3563.106 0 Loop time of 2.18238 on 1 procs for 914 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 = -3562.99344184 -3563.10602246 -3563.10602246 Force two-norm initial, final = 24.0432 1.55706e-09 Force max component initial, final = 22.7592 1.10588e-09 Final line search alpha, max atom move = 1 1.10588e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5597 | 1.5597 | 1.5597 | 0.0 | 71.47 Neigh | 0.32512 | 0.32512 | 0.32512 | 0.0 | 14.90 Comm | 0.083366 | 0.083366 | 0.083366 | 0.0 | 3.82 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.07 Other | | 0.2123 | | | 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: 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 = 276 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 : 1645233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645233 -3564.7298 -3564.7298 -7929.5517 2951.4376 -3134.5574 -23605.535 -3564.7298 0 1645300 -3564.8631 -3564.8631 440.06744 2503.0428 -980.50606 -202.33441 -3564.8631 0 1645400 -3564.8661 -3564.8661 78.810727 201.44821 196.55245 -161.56848 -3564.8661 0 1645500 -3564.8662 -3564.8662 3.7168152 4.5452911 4.713368 1.8917864 -3564.8662 0 1645600 -3564.8662 -3564.8662 -7.5301539 -22.564139 -0.4508419 0.42451884 -3564.8662 0 1645700 -3564.8662 -3564.8662 -0.28786901 -1.8066247 -2.1668238 3.1098415 -3564.8662 0 1645800 -3564.8662 -3564.8662 -0.010893672 1.5899708 -0.41012975 -1.212522 -3564.8662 0 1645900 -3564.8662 -3564.8662 0.15433965 -0.28843644 0.20389382 0.54756158 -3564.8662 0 1646000 -3564.8662 -3564.8662 0.70704732 1.6536077 0.12985178 0.33768244 -3564.8662 0 1646100 -3564.8662 -3564.8662 0.21789632 0.073769662 0.30814887 0.27177044 -3564.8662 0 1646104 -3564.8662 -3564.8662 0.053419054 0.097004522 -0.067958123 0.13121076 -3564.8662 0 Loop time of 2.1914 on 1 procs for 871 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 = -3564.72981816 -3564.86618467 -3564.86618467 Force two-norm initial, final = 26.4064 0.000242801 Force max component initial, final = 24.9861 0.000138891 Final line search alpha, max atom move = 1 0.000138891 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 70.58 Neigh | 0.34436 | 0.34436 | 0.34436 | 0.0 | 15.71 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 4.69 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.08 Other | | 0.1954 | | | 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: 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 = 284 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 : 1646104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646104 -3566.5328 -3566.5328 -7928.8005 3169.3984 -3414.9009 -23540.899 -3566.5328 0 1646200 -3566.6708 -3566.6708 173.14326 -35.834793 -411.04335 966.30794 -3566.6708 0 1646300 -3566.6727 -3566.6727 0.70398222 -2.8097343 -2.9844853 7.9061663 -3566.6727 0 1646400 -3566.6727 -3566.6727 -41.043938 -25.898295 -30.542219 -66.691301 -3566.6727 0 1646500 -3566.6727 -3566.6727 -1.4384895 -3.0926646 0.20800135 -1.4308053 -3566.6727 0 1646600 -3566.6727 -3566.6727 2.6063954 2.9277861 4.6210669 0.27033319 -3566.6727 0 1646700 -3566.6727 -3566.6727 0.01524051 0.034013297 0.00078328776 0.010924945 -3566.6727 0 1646800 -3566.6727 -3566.6727 0.003823671 -0.0043114356 0.013079033 0.0027034155 -3566.6727 0 1646900 -3566.6727 -3566.6727 1.7586606e-05 0.00011960802 0.00016388115 -0.00023072936 -3566.6727 0 1647000 -3566.6727 -3566.6727 -3.6116977e-07 -5.0009861e-07 -1.2596991e-06 6.7628843e-07 -3566.6727 0 1647100 -3566.6727 -3566.6727 -1.2321864e-07 -2.2024742e-07 -1.2224232e-07 -2.7166181e-08 -3566.6727 0 1647136 -3566.6727 -3566.6727 -1.2945453e-07 -7.952128e-08 -4.5844878e-08 -2.6299744e-07 -3566.6727 0 Loop time of 2.57195 on 1 procs for 1032 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 = -3566.53276382 -3566.67273216 -3566.67273216 Force two-norm initial, final = 26.4366 4.51178e-10 Force max component initial, final = 24.9082 2.7829e-10 Final line search alpha, max atom move = 1 2.7829e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9098 | 1.9098 | 1.9098 | 0.0 | 74.25 Neigh | 0.31512 | 0.31512 | 0.31512 | 0.0 | 12.25 Comm | 0.12102 | 0.12102 | 0.12102 | 0.0 | 4.71 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.02 Modify | 0.0020604 | 0.0020604 | 0.0020604 | 0.0 | 0.08 Other | | 0.2235 | | | 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: 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 = 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 : 1647136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647136 -3568.1995 -3568.1995 -7178.3811 3192.201 -3484.8394 -21242.505 -3568.1995 0 1647200 -3568.3119 -3568.3119 -296.73656 -471.35014 758.60892 -1177.4685 -3568.3119 0 1647300 -3568.3151 -3568.3151 -103.58824 -351.97439 82.808105 -41.598425 -3568.3151 0 1647400 -3568.3151 -3568.3151 5.0754022 9.540052 7.0772178 -1.3910632 -3568.3151 0 1647500 -3568.3151 -3568.3151 0.47525189 -0.39591617 0.77200329 1.0496685 -3568.3151 0 1647600 -3568.3151 -3568.3151 0.18444017 -0.33338926 0.57533319 0.31137659 -3568.3151 0 1647700 -3568.3151 -3568.3151 0.0035867483 0.014214873 0.0011722506 -0.004626879 -3568.3151 0 1647800 -3568.3151 -3568.3151 0.0021904677 0.0025807616 0.0030101034 0.00098053804 -3568.3151 0 1647855 -3568.3151 -3568.3151 -2.8811028e-06 -9.2548949e-05 9.0268811e-05 -6.3631705e-06 -3568.3151 0 Loop time of 2.18352 on 1 procs for 719 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 = -3568.19953848 -3568.31513019 -3568.31513019 Force two-norm initial, final = 23.9767 1.6817e-07 Force max component initial, final = 22.468 9.784e-08 Final line search alpha, max atom move = 1 9.784e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 65.04 Neigh | 0.48518 | 0.48518 | 0.48518 | 0.0 | 22.22 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 5.17 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.06 Other | | 0.1638 | | | 7.50 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: 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 = 233 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 : 1647855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647855 -3569.4451 -3569.4451 -5324.283 2943.5392 -3342.0374 -15574.351 -3569.4451 0 1647900 -3569.5037 -3569.5037 -1845.5108 -3309.5363 -2704.2342 477.23812 -3569.5037 0 1648000 -3569.5066 -3569.5066 -140.01819 0.69379546 -142.79913 -277.94923 -3569.5066 0 1648100 -3569.5067 -3569.5067 -2.7655723 -3.7311338 -2.7572024 -1.8083807 -3569.5067 0 1648200 -3569.5067 -3569.5067 4.5100887 6.256584 1.4655467 5.8081354 -3569.5067 0 1648300 -3569.5067 -3569.5067 -0.53394062 2.6120783 -6.3445662 2.130666 -3569.5067 0 1648400 -3569.5067 -3569.5067 -0.02466233 -0.00094754727 -0.057475819 -0.015563624 -3569.5067 0 1648500 -3569.5067 -3569.5067 0.010100389 0.013195232 0.0092035042 0.0079024296 -3569.5067 0 1648600 -3569.5067 -3569.5067 -2.1721696e-06 1.0556158e-05 8.3457954e-06 -2.5418462e-05 -3569.5067 0 1648677 -3569.5067 -3569.5067 -4.0023498e-08 -7.5281588e-09 -5.1304667e-09 -1.0741187e-07 -3569.5067 0 Loop time of 2.09445 on 1 procs for 822 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 = -3569.44511587 -3569.50672915 -3569.50672915 Force two-norm initial, final = 17.832 1.20308e-10 Force max component initial, final = 16.4674 1.13578e-10 Final line search alpha, max atom move = 1 1.13578e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 69.61 Neigh | 0.35861 | 0.35861 | 0.35861 | 0.0 | 17.12 Comm | 0.085746 | 0.085746 | 0.085746 | 0.0 | 4.09 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.08 Other | | 0.1902 | | | 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: 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 = 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 : 1648677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648677 -3569.9358 -3569.9358 -1917.3953 2719.3477 -2633.2367 -5838.297 -3569.9358 0 1648700 -3569.9438 -3569.9438 174.75293 74.671901 442.6167 6.9702026 -3569.9438 0 1648800 -3569.9447 -3569.9447 -50.430753 -1.3361094 -48.919646 -101.0365 -3569.9447 0 1648900 -3569.9447 -3569.9447 0.88949387 -19.62174 23.06934 -0.77911832 -3569.9447 0 1649000 -3569.9447 -3569.9447 0.025075545 -0.15228179 -0.26243232 0.48994075 -3569.9447 0 1649100 -3569.9447 -3569.9447 0.013339805 -0.27975533 0.39678851 -0.077013765 -3569.9447 0 1649200 -3569.9447 -3569.9447 -0.48142461 -0.78217739 -0.067941054 -0.59415538 -3569.9447 0 1649297 -3569.9447 -3569.9447 0.23754238 0.1082348 0.54550972 0.05888263 -3569.9447 0 Loop time of 1.7756 on 1 procs for 620 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 = -3569.93577025 -3569.94469376 -3569.94469376 Force two-norm initial, final = 7.59972 0.000614487 Force max component initial, final = 6.17165 0.000576657 Final line search alpha, max atom move = 1 0.000576657 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 64.40 Neigh | 0.41852 | 0.41852 | 0.41852 | 0.0 | 23.57 Comm | 0.061993 | 0.061993 | 0.061993 | 0.0 | 3.49 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.06 Other | | 0.1502 | | | 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: 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 = 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 : 1649297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649297 -3569.4485 -3569.4485 2345.0266 1989.5408 -1478.198 6523.737 -3569.4485 0 1649300 -3569.4497 -3569.4497 2429.9684 468.70269 1199.3204 5621.8822 -3569.4497 0 1649400 -3569.4585 -3569.4585 -4.82533 -13.739973 -17.745617 17.0096 -3569.4585 0 1649500 -3569.4585 -3569.4585 3.8578911 5.6328514 1.7904696 4.1503523 -3569.4585 0 1649600 -3569.4585 -3569.4585 -0.79307261 0.11611603 -0.84822497 -1.6471089 -3569.4585 0 1649700 -3569.4585 -3569.4585 0.27800697 -1.5419628 0.6868239 1.6891598 -3569.4585 0 1649800 -3569.4585 -3569.4585 0.039910294 0.013181352 0.055807362 0.050742168 -3569.4585 0 1649900 -3569.4585 -3569.4585 6.7299911e-05 0.00089223392 0.0003064543 -0.00099678849 -3569.4585 0 1649912 -3569.4585 -3569.4585 0.0012046286 -0.0068696641 0.0037329956 0.0067505543 -3569.4585 0 Loop time of 1.52685 on 1 procs for 615 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 = -3569.44850987 -3569.45849173 -3569.45849173 Force two-norm initial, final = 7.66916 1.09808e-05 Force max component initial, final = 6.89568 7.26186e-06 Final line search alpha, max atom move = 1 7.26186e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 66.96 Neigh | 0.28532 | 0.28532 | 0.28532 | 0.0 | 18.69 Comm | 0.073569 | 0.073569 | 0.073569 | 0.0 | 4.82 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.08 Other | | 0.1439 | | | 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: 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 = 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 : 1649912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649912 -3568.0351 -3568.0351 6633.2618 1059.6712 -278.69451 19118.809 -3568.0351 0 1650000 -3568.1146 -3568.1146 -12.2882 -790.82217 -252.29943 1006.257 -3568.1146 0 1650100 -3568.1161 -3568.1161 13.292724 32.139785 6.3088283 1.4295585 -3568.1161 0 1650200 -3568.1161 -3568.1161 -33.829948 -91.453271 -24.006396 13.969824 -3568.1161 0 1650300 -3568.1161 -3568.1161 -0.6681519 -0.0059010634 -1.1927063 -0.80584836 -3568.1161 0 1650400 -3568.1161 -3568.1161 0.073364306 0.12881091 0.024769149 0.066512856 -3568.1161 0 1650500 -3568.1161 -3568.1161 -0.068818464 0.088312216 -0.21965768 -0.075109928 -3568.1161 0 1650600 -3568.1161 -3568.1161 -0.065905821 -0.016277013 -0.14539846 -0.036041991 -3568.1161 0 1650700 -3568.1161 -3568.1161 0.07339146 0.17804369 0.020291728 0.02183896 -3568.1161 0 1650800 -3568.1161 -3568.1161 -9.7380997e-06 -4.3347724e-05 5.87228e-05 -4.4589375e-05 -3568.1161 0 1650900 -3568.1161 -3568.1161 1.2291716e-06 1.0853361e-06 1.2979401e-06 1.3042386e-06 -3568.1161 0 1650943 -3568.1161 -3568.1161 2.0801448e-07 1.3848232e-07 2.4381074e-07 2.4175037e-07 -3568.1161 0 Loop time of 3.14141 on 1 procs for 1031 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 = -3568.03509882 -3568.11608537 -3568.11608537 Force two-norm initial, final = 21.1538 5.22275e-10 Force max component initial, final = 20.2107 2.578e-10 Final line search alpha, max atom move = 1 2.578e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3412 | 2.3412 | 2.3412 | 0.0 | 74.53 Neigh | 0.38153 | 0.38153 | 0.38153 | 0.0 | 12.15 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 4.05 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.06 Other | | 0.2892 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 206 Dangerous builds = 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 : 1650943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650943 -3566.0124 -3566.0124 9886.3994 -71.255079 795.04693 28935.406 -3566.0124 0 1651000 -3566.1791 -3566.1791 379.8674 466.84097 272.77276 399.98848 -3566.1791 0 1651100 -3566.1871 -3566.1871 227.34527 189.59002 242.95973 249.48606 -3566.1871 0 1651200 -3566.1873 -3566.1873 38.989947 29.707174 80.552359 6.7103075 -3566.1873 0 1651300 -3566.1873 -3566.1873 2.1481012 3.9104272 7.1392169 -4.6053405 -3566.1873 0 1651400 -3566.1873 -3566.1873 -0.40359431 -0.3351373 -0.64328423 -0.2323614 -3566.1873 0 1651500 -3566.1873 -3566.1873 0.23102649 -0.13494892 0.6918794 0.13614901 -3566.1873 0 1651600 -3566.1873 -3566.1873 -0.0060549076 0.021403697 -0.017862846 -0.021705574 -3566.1873 0 1651700 -3566.1873 -3566.1873 -0.017511338 -0.017314423 -0.036385405 0.0011658125 -3566.1873 0 1651800 -3566.1873 -3566.1873 -0.0017045977 -0.0012217207 -0.0011214257 -0.0027706468 -3566.1873 0 1651900 -3566.1873 -3566.1873 -0.0019781199 -0.0020127493 -0.0019502363 -0.0019713739 -3566.1873 0 1652000 -3566.1873 -3566.1873 0.0005091568 0.00052586454 0.00049766121 0.00050394466 -3566.1873 0 1652100 -3566.1873 -3566.1873 1.9695686e-06 5.1791679e-07 3.0304335e-06 2.3603554e-06 -3566.1873 0 1652119 -3566.1873 -3566.1873 -6.22869e-07 -3.0311378e-07 -7.4706719e-07 -8.1842602e-07 -3566.1873 0 Loop time of 2.76392 on 1 procs for 1176 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 = -3566.01236943 -3566.18729035 -3566.18729035 Force two-norm initial, final = 31.952 1.22888e-09 Force max component initial, final = 30.5959 8.65326e-10 Final line search alpha, max atom move = 1 8.65326e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9817 | 1.9817 | 1.9817 | 0.0 | 71.70 Neigh | 0.42058 | 0.42058 | 0.42058 | 0.0 | 15.22 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 4.31 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.07 Other | | 0.2402 | | | 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: 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 = 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 : 1652119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652119 -3563.7544 -3563.7544 11408.941 -1133.7201 1371.5943 33988.949 -3563.7544 0 1652200 -3563.9861 -3563.9861 -287.06223 -630.9692 75.660936 -305.87843 -3563.9861 0 1652300 -3563.9887 -3563.9887 94.198456 133.98957 -263.01554 411.62134 -3563.9887 0 1652400 -3563.9889 -3563.9889 -53.652196 -24.28123 -184.13766 47.462303 -3563.9889 0 1652500 -3563.9889 -3563.9889 -0.88344039 -2.0821378 -3.2740599 2.7058766 -3563.9889 0 1652600 -3563.9889 -3563.9889 5.6875354 8.4944682 2.028295 6.5398431 -3563.9889 0 1652700 -3563.9889 -3563.9889 -0.39133353 -4.8948376 3.6219136 0.09892345 -3563.9889 0 1652800 -3563.9889 -3563.9889 -0.022965239 -0.15269537 0.09979359 -0.015993936 -3563.9889 0 1652900 -3563.9889 -3563.9889 -0.011795449 -0.0032477144 -0.020270991 -0.011867641 -3563.9889 0 1653000 -3563.9889 -3563.9889 -7.7022832e-06 -1.3142697e-08 -4.4346492e-05 2.1252785e-05 -3563.9889 0 1653100 -3563.9889 -3563.9889 8.8462434e-08 1.0407432e-07 2.1700037e-07 -5.5687389e-08 -3563.9889 0 1653105 -3563.9889 -3563.9889 -5.6671924e-08 -3.5671202e-08 2.3259449e-08 -1.5760402e-07 -3563.9889 0 Loop time of 2.95157 on 1 procs for 986 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 = -3563.75439785 -3563.98888371 -3563.98888371 Force two-norm initial, final = 37.5643 2.18989e-10 Force max component initial, final = 35.9535 1.66701e-10 Final line search alpha, max atom move = 1 1.66701e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1917 | 2.1917 | 2.1917 | 0.0 | 74.26 Neigh | 0.39661 | 0.39661 | 0.39661 | 0.0 | 13.44 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 4.07 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.01 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.06 Other | | 0.2408 | | | 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: 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 = 279 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 : 1653105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653105 -3561.5244 -3561.5244 11733.482 -1726.7707 1641.3554 35285.861 -3561.5244 0 1653200 -3561.7697 -3561.7697 -26.637312 -142.41815 185.10164 -122.59542 -3561.7697 0 1653300 -3561.7706 -3561.7706 -158.78138 -367.36064 44.154332 -153.13784 -3561.7706 0 1653400 -3561.7707 -3561.7707 -33.007189 -74.750926 -27.038946 2.7683042 -3561.7707 0 1653500 -3561.7707 -3561.7707 2.5414765 2.3575608 3.0731554 2.1937133 -3561.7707 0 1653600 -3561.7707 -3561.7707 -2.9314688 -3.1455028 -1.1001652 -4.5487384 -3561.7707 0 1653700 -3561.7707 -3561.7707 0.42391202 0.80669551 0.4072621 0.057778461 -3561.7707 0 1653800 -3561.7707 -3561.7707 0.033991416 -0.0085362489 -0.014416028 0.12492652 -3561.7707 0 1653859 -3561.7707 -3561.7707 0.0032147777 -0.0045078526 0.048514247 -0.034362061 -3561.7707 0 Loop time of 1.87107 on 1 procs for 754 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 = -3561.52437145 -3561.77068328 -3561.77068328 Force two-norm initial, final = 39.0038 6.61093e-05 Force max component initial, final = 37.3423 5.13632e-05 Final line search alpha, max atom move = 1 5.13632e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 66.86 Neigh | 0.34033 | 0.34033 | 0.34033 | 0.0 | 18.19 Comm | 0.065713 | 0.065713 | 0.065713 | 0.0 | 3.51 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.06 Other | | 0.2127 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 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 : 1653859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653859 -3559.4717 -3559.4717 10991.065 -2305.1162 1637.5152 33640.795 -3559.4717 0 1653900 -3559.6838 -3559.6838 -324.97276 -3832.5576 953.45666 1904.1827 -3559.6838 0 1654000 -3559.6931 -3559.6931 37.532338 69.266523 14.231404 29.099088 -3559.6931 0 1654100 -3559.6939 -3559.6939 -114.74291 -129.53082 -126.44597 -88.251928 -3559.6939 0 1654200 -3559.6939 -3559.6939 -3.547619 0.070513857 -4.1660714 -6.5472994 -3559.6939 0 1654300 -3559.6939 -3559.6939 0.24857404 -2.2161718 0.65809105 2.3038029 -3559.6939 0 1654400 -3559.6939 -3559.6939 0.36353914 0.1645277 0.77777047 0.14831924 -3559.6939 0 1654500 -3559.6939 -3559.6939 0.030939366 0.022372997 0.025625349 0.044819753 -3559.6939 0 1654600 -3559.6939 -3559.6939 0.016199126 0.010364117 0.011137349 0.027095912 -3559.6939 0 1654700 -3559.6939 -3559.6939 0.00022674698 -0.0029894221 0.0078239142 -0.0041542512 -3559.6939 0 1654800 -3559.6939 -3559.6939 4.1697324e-06 -2.7321349e-06 -4.7034666e-05 6.2275998e-05 -3559.6939 0 1654894 -3559.6939 -3559.6939 -1.3646601e-07 -1.4741818e-07 -1.3951919e-07 -1.2246066e-07 -3559.6939 0 Loop time of 2.39221 on 1 procs for 1035 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 = -3559.4716969 -3559.69391472 -3559.69391472 Force two-norm initial, final = 37.2109 3.09556e-10 Force max component initial, final = 35.6186 1.56174e-10 Final line search alpha, max atom move = 1 1.56174e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7078 | 1.7078 | 1.7078 | 0.0 | 71.39 Neigh | 0.33759 | 0.33759 | 0.33759 | 0.0 | 14.11 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 4.32 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.02 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.07 Other | | 0.2413 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 245 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 : 1654894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654894 -3557.6703 -3557.6703 9902.2718 -2297.5155 1531.2478 30473.083 -3557.6703 0 1654900 -3557.7899 -3557.7899 -1100.4997 -1157.5139 1147.9197 -3291.905 -3557.7899 0 1655000 -3557.8501 -3557.8501 -397.54064 62.313515 -261.37948 -993.55596 -3557.8501 0 1655100 -3557.8507 -3557.8507 -4.7474362 -0.71424143 -5.0005116 -8.5275557 -3557.8507 0 1655200 -3557.8507 -3557.8507 -1.4380668 1.0093331 4.2911951 -9.6147286 -3557.8507 0 1655300 -3557.8507 -3557.8507 -1.064549 -1.066108 -0.93830529 -1.1892338 -3557.8507 0 1655394 -3557.8507 -3557.8507 0.80904613 1.4266865 1.1026496 -0.10219767 -3557.8507 0 Loop time of 1.68621 on 1 procs for 500 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 = -3557.67034039 -3557.85071002 -3557.85071002 Force two-norm initial, final = 33.6983 0.00197517 Force max component initial, final = 32.2799 0.00151205 Final line search alpha, max atom move = 1 0.00151205 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 59.98 Neigh | 0.44946 | 0.44946 | 0.44946 | 0.0 | 26.66 Comm | 0.087088 | 0.087088 | 0.087088 | 0.0 | 5.16 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.05 Other | | 0.1372 | | | 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: 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 = 247 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655394 -3556.1443 -3556.1443 8541.7392 -2216.1169 1448.5486 26392.786 -3556.1443 0 1655400 -3556.233 -3556.233 -992.84373 -1065.4113 1054.8989 -2968.0188 -3556.233 0 1655500 -3556.2771 -3556.2771 -1034.8648 -929.93974 -95.647512 -2079.0072 -3556.2771 0 1655600 -3556.2792 -3556.2792 30.06797 -26.084079 86.036972 30.251018 -3556.2792 0 1655700 -3556.2793 -3556.2793 -17.840808 -15.39226 -21.661682 -16.468481 -3556.2793 0 1655800 -3556.2793 -3556.2793 2.5883277 20.898414 -5.6840839 -7.4493472 -3556.2793 0 1655900 -3556.2793 -3556.2793 -0.97474985 -2.1311531 0.61436865 -1.4074651 -3556.2793 0 1656000 -3556.2793 -3556.2793 -0.31675417 0.55027901 -1.2071 -0.29344152 -3556.2793 0 1656100 -3556.2793 -3556.2793 0.021626088 0.10010872 0.047019275 -0.082249726 -3556.2793 0 1656126 -3556.2793 -3556.2793 0.020895715 0.14212088 0.020298516 -0.09973225 -3556.2793 0 Loop time of 2.55817 on 1 procs for 732 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 = -3556.14429526 -3556.2792602 -3556.2792602 Force two-norm initial, final = 29.1902 0.000209628 Force max component initial, final = 27.9699 0.000150681 Final line search alpha, max atom move = 1 0.000150681 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9117 | 1.9117 | 1.9117 | 0.0 | 74.73 Neigh | 0.35112 | 0.35112 | 0.35112 | 0.0 | 13.73 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 4.83 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.02 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.06 Other | | 0.1699 | | | 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: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 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 : 1656126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656126 -3554.8986 -3554.8986 6899.5696 -1996.8221 1099.1597 21596.371 -3554.8986 0 1656200 -3554.9877 -3554.9877 8.8126558 -46.950666 8.4293069 64.959327 -3554.9877 0 1656300 -3554.9906 -3554.9906 10.583662 -2.31982 18.540791 15.530013 -3554.9906 0 1656400 -3554.9907 -3554.9907 -3.5081722 -1.386176 1.9544818 -11.092822 -3554.9907 0 1656500 -3554.9907 -3554.9907 -2.6558672 -3.2019328 -1.2365923 -3.5290765 -3554.9907 0 1656600 -3554.9907 -3554.9907 -2.8713799 -1.1961375 -2.9728718 -4.4451303 -3554.9907 0 1656700 -3554.9907 -3554.9907 -0.33273 -2.0589388 0.14791832 0.91283044 -3554.9907 0 1656800 -3554.9907 -3554.9907 -0.099999422 0.26396794 -0.2637232 -0.300243 -3554.9907 0 1656900 -3554.9907 -3554.9907 0.23003667 0.55181817 0.72198243 -0.58369061 -3554.9907 0 1656935 -3554.9907 -3554.9907 -0.28267756 -0.2550145 0.29652957 -0.88954776 -3554.9907 0 Loop time of 1.78844 on 1 procs for 809 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 = -3554.89856045 -3554.99066428 -3554.99066428 Force two-norm initial, final = 23.9014 0.00105625 Force max component initial, final = 22.8959 0.000943068 Final line search alpha, max atom move = 1 0.000943068 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 69.24 Neigh | 0.30072 | 0.30072 | 0.30072 | 0.0 | 16.81 Comm | 0.091611 | 0.091611 | 0.091611 | 0.0 | 5.12 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.07 Other | | 0.1563 | | | 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: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59564 Ave neighs/atom = 513.483 Neighbor list builds = 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 : 1656935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656935 -3553.9261 -3553.9261 5395.7051 -1585.3069 867.02677 16905.395 -3553.9261 0 1657000 -3553.9815 -3553.9815 -269.63511 -427.89874 -130.22512 -250.78147 -3553.9815 0 1657100 -3553.9831 -3553.9831 -143.14212 -70.573723 -144.26838 -214.58425 -3553.9831 0 1657200 -3553.9832 -3553.9832 -2.3702492 -2.2983573 -1.4512232 -3.3611669 -3553.9832 0 1657300 -3553.9832 -3553.9832 0.86362287 0.47018464 0.42772735 1.6929566 -3553.9832 0 1657400 -3553.9832 -3553.9832 -0.8337694 -0.20421296 -0.87711761 -1.4199776 -3553.9832 0 1657500 -3553.9832 -3553.9832 0.25305425 -0.33657276 0.47119705 0.62453847 -3553.9832 0 1657600 -3553.9832 -3553.9832 0.026847467 0.28989093 -0.13101653 -0.078332001 -3553.9832 0 1657700 -3553.9832 -3553.9832 -0.0085530286 -0.014860542 -0.002203432 -0.0085951124 -3553.9832 0 1657800 -3553.9832 -3553.9832 -6.6843561e-06 1.6376271e-05 -4.3289346e-05 6.8600064e-06 -3553.9832 0 1657900 -3553.9832 -3553.9832 -7.5539747e-06 3.279714e-05 -3.4960087e-05 -2.0498978e-05 -3553.9832 0 1658000 -3553.9832 -3553.9832 1.7925504e-07 -4.310529e-07 -2.3406468e-07 1.2028827e-06 -3553.9832 0 1658069 -3553.9832 -3553.9832 5.7342002e-08 1.1534483e-07 -3.8008566e-08 9.4689745e-08 -3553.9832 0 Loop time of 2.72767 on 1 procs for 1134 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 = -3553.92614783 -3553.98322686 -3553.98322686 Force two-norm initial, final = 18.7074 2.36349e-10 Force max component initial, final = 17.9285 1.2236e-10 Final line search alpha, max atom move = 1 1.2236e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 74.70 Neigh | 0.27288 | 0.27288 | 0.27288 | 0.0 | 10.00 Comm | 0.096797 | 0.096797 | 0.096797 | 0.0 | 3.55 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.02 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.06 Other | | 0.3183 | | | 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: 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 = 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 : 1658069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658069 -3553.2223 -3553.2223 3787.4032 -1397.1899 567.98645 12191.413 -3553.2223 0 1658100 -3553.2499 -3553.2499 -661.97239 120.38956 -317.44483 -1788.8619 -3553.2499 0 1658200 -3553.2523 -3553.2523 -31.097223 -51.34927 -51.280551 9.3381518 -3553.2523 0 1658300 -3553.2525 -3553.2525 -9.2894179 -8.5809572 -21.30654 2.0192436 -3553.2525 0 1658400 -3553.2525 -3553.2525 -0.35632938 3.3312663 -2.2566749 -2.1435795 -3553.2525 0 1658500 -3553.2525 -3553.2525 0.45125932 -3.5603023 5.0798343 -0.16575403 -3553.2525 0 1658545 -3553.2525 -3553.2525 -0.09880685 -0.10874754 -0.068720538 -0.11895247 -3553.2525 0 Loop time of 1.87645 on 1 procs for 476 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 = -3553.22231746 -3553.2524931 -3553.2524931 Force two-norm initial, final = 13.5144 0.000324682 Force max component initial, final = 12.9326 0.000126184 Final line search alpha, max atom move = 1 0.000126184 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 65.58 Neigh | 0.43149 | 0.43149 | 0.43149 | 0.0 | 22.99 Comm | 0.063371 | 0.063371 | 0.063371 | 0.0 | 3.38 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.06 Other | | 0.1497 | | | 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: 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 = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658545 -3552.78 -3552.78 2472.138 -804.35048 438.78249 7781.982 -3552.78 0 1658600 -3552.7919 -3552.7919 -8.7214121 213.08927 -207.71594 -31.537569 -3552.7919 0 1658700 -3552.7922 -3552.7922 -111.30494 -97.817215 -50.601711 -185.49589 -3552.7922 0 1658800 -3552.7922 -3552.7922 -1.4389166 3.9576967 -17.766468 9.4920217 -3552.7922 0 1658900 -3552.7922 -3552.7922 -0.30348778 -0.0070842556 -0.63767342 -0.26570565 -3552.7922 0 1659000 -3552.7922 -3552.7922 -0.5200758 -0.6141031 -0.57330641 -0.37281791 -3552.7922 0 1659070 -3552.7922 -3552.7922 0.019858025 0.04686668 0.014834423 -0.0021270282 -3552.7922 0 Loop time of 1.77445 on 1 procs for 525 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 = -3552.78002914 -3552.79223615 -3552.79223615 Force two-norm initial, final = 8.61009 9.90921e-05 Force max component initial, final = 8.25664 4.97321e-05 Final line search alpha, max atom move = 1 4.97321e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 62.78 Neigh | 0.37778 | 0.37778 | 0.37778 | 0.0 | 21.29 Comm | 0.078189 | 0.078189 | 0.078189 | 0.0 | 4.41 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.06 Other | | 0.2033 | | | 11.46 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: 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 = 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 : 1659070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659070 -3552.5962 -3552.5962 1092.9344 -147.27036 171.56348 3254.5102 -3552.5962 0 1659100 -3552.5982 -3552.5982 -108.08997 -511.01903 106.57067 80.178448 -3552.5982 0 1659200 -3552.5984 -3552.5984 0.40124605 0.74128151 0.42846785 0.033988807 -3552.5984 0 1659300 -3552.5984 -3552.5984 -5.7627873 -2.0924327 -11.763056 -3.4328732 -3552.5984 0 1659400 -3552.5984 -3552.5984 2.5424233 2.910944 1.2769354 3.4393905 -3552.5984 0 1659500 -3552.5984 -3552.5984 -0.46149994 0.12430065 -0.90864375 -0.60015673 -3552.5984 0 1659600 -3552.5984 -3552.5984 -0.25787349 -0.026273406 -0.5600885 -0.18725855 -3552.5984 0 1659646 -3552.5984 -3552.5984 -0.10554785 -0.21630545 0.040718964 -0.14105705 -3552.5984 0 Loop time of 1.93982 on 1 procs for 576 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 = -3552.59617356 -3552.59836722 -3552.59836722 Force two-norm initial, final = 3.58715 0.000296002 Force max component initial, final = 3.45345 0.00022954 Final line search alpha, max atom move = 1 0.00022954 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 70.81 Neigh | 0.30421 | 0.30421 | 0.30421 | 0.0 | 15.68 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 5.29 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.06 Other | | 0.158 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 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 : 1659646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659646 -3552.668 -3552.668 -407.31519 68.722342 -83.232545 -1207.4354 -3552.668 0 1659700 -3552.6683 -3552.6683 37.291828 84.4126 46.499771 -19.036888 -3552.6683 0 1659800 -3552.6683 -3552.6683 -4.387367 -2.6604881 -10.064505 -0.43710742 -3552.6683 0 1659900 -3552.6683 -3552.6683 -0.23930797 -0.24779432 0.48959149 -0.95972109 -3552.6683 0 1660000 -3552.6683 -3552.6683 -0.15391375 -0.16834213 -0.12917861 -0.16422053 -3552.6683 0 1660100 -3552.6683 -3552.6683 0.038426148 0.065653391 0.049386491 0.00023856222 -3552.6683 0 1660144 -3552.6683 -3552.6683 0.019530634 -0.012465462 0.032254518 0.038802846 -3552.6683 0 Loop time of 0.951039 on 1 procs for 498 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 = -3552.66804191 -3552.66832043 -3552.66832043 Force two-norm initial, final = 1.32706 5.72774e-05 Force max component initial, final = 1.28131 4.1177e-05 Final line search alpha, max atom move = 1 4.1177e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67691 | 0.67691 | 0.67691 | 0.0 | 71.18 Neigh | 0.14514 | 0.14514 | 0.14514 | 0.0 | 15.26 Comm | 0.049699 | 0.049699 | 0.049699 | 0.0 | 5.23 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.08 Other | | 0.07842 | | | 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: 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 = 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 : 1660144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660144 -3552.9974 -3552.9974 -1630.0032 612.9779 -206.26299 -5296.7245 -3552.9974 0 1660200 -3553.0033 -3553.0033 147.00072 721.3535 33.226534 -313.57789 -3553.0033 0 1660300 -3553.0035 -3553.0035 -15.164902 -36.103523 14.577001 -23.968185 -3553.0035 0 1660400 -3553.0035 -3553.0035 1.2907377 -5.7688581 8.4184161 1.2226552 -3553.0035 0 1660500 -3553.0035 -3553.0035 5.3530571 12.882795 -2.816348 5.9927247 -3553.0035 0 1660600 -3553.0035 -3553.0035 -0.44641179 -0.26350215 -0.68593029 -0.38980294 -3553.0035 0 1660700 -3553.0035 -3553.0035 -0.026515932 0.12532708 -0.14718428 -0.057690599 -3553.0035 0 1660800 -3553.0035 -3553.0035 -0.0039050606 -0.010782727 0.0079476044 -0.0088800595 -3553.0035 0 1660900 -3553.0035 -3553.0035 -0.00010683429 -0.00010879083 -0.00010160913 -0.00011010289 -3553.0035 0 1660958 -3553.0035 -3553.0035 -6.3100072e-08 -1.3627339e-07 1.9128192e-07 -2.4430875e-07 -3553.0035 0 Loop time of 1.88496 on 1 procs for 814 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 = -3552.99744006 -3553.00354571 -3553.00354571 Force two-norm initial, final = 5.8695 7.02523e-10 Force max component initial, final = 5.6207 2.59252e-10 Final line search alpha, max atom move = 1 2.59252e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4132 | 1.4132 | 1.4132 | 0.0 | 74.97 Neigh | 0.22685 | 0.22685 | 0.22685 | 0.0 | 12.03 Comm | 0.089419 | 0.089419 | 0.089419 | 0.0 | 4.74 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.07 Other | | 0.1539 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 1660958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660958 -3553.5856 -3553.5856 -2957.7611 1026.5094 -468.99125 -9430.8013 -3553.5856 0 1661000 -3553.6043 -3553.6043 230.94064 14.966225 413.15661 264.6991 -3553.6043 0 1661100 -3553.6053 -3553.6053 -12.413058 -15.638588 -15.745296 -5.8552883 -3553.6053 0 1661200 -3553.6053 -3553.6053 -13.89645 -15.20541 -16.262777 -10.221164 -3553.6053 0 1661300 -3553.6053 -3553.6053 -0.066135537 -0.28327893 0.15392112 -0.069048802 -3553.6053 0 1661400 -3553.6053 -3553.6053 -0.31747193 -0.21950535 -0.99221383 0.2593034 -3553.6053 0 1661500 -3553.6053 -3553.6053 0.21807578 0.39386819 0.2813154 -0.020956242 -3553.6053 0 1661600 -3553.6053 -3553.6053 0.066914395 0.020584941 0.06514805 0.11501019 -3553.6053 0 1661700 -3553.6053 -3553.6053 0.068707667 0.077413849 0.058674129 0.070035021 -3553.6053 0 1661707 -3553.6053 -3553.6053 2.7568437e-06 0.00081512667 0.00085096859 -0.0016578247 -3553.6053 0 Loop time of 2.28396 on 1 procs for 749 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 = -3553.58564105 -3553.60527643 -3553.60527643 Force two-norm initial, final = 10.4454 6.63737e-06 Force max component initial, final = 10.0068 1.75907e-06 Final line search alpha, max atom move = 1 1.75907e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7287 | 1.7287 | 1.7287 | 0.0 | 75.69 Neigh | 0.24162 | 0.24162 | 0.24162 | 0.0 | 10.58 Comm | 0.099248 | 0.099248 | 0.099248 | 0.0 | 4.35 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.02 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.06 Other | | 0.2126 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 1661707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661707 -3554.439 -3554.439 -4263.4157 1282.0949 -646.71683 -13425.625 -3554.439 0 1661800 -3554.479 -3554.479 -202.11935 -208.1968 -0.028139896 -398.13312 -3554.479 0 1661900 -3554.4796 -3554.4796 7.798557 21.113585 54.575656 -52.29357 -3554.4796 0 1662000 -3554.4796 -3554.4796 3.1971408 -9.638139 15.742901 3.4866609 -3554.4796 0 1662100 -3554.4796 -3554.4796 6.8957047 12.725993 8.6201228 -0.65900168 -3554.4796 0 1662200 -3554.4796 -3554.4796 0.042341149 0.015407737 0.007643092 0.10397262 -3554.4796 0 1662300 -3554.4796 -3554.4796 -0.039466683 -0.074870393 -0.10543662 0.061906959 -3554.4796 0 1662400 -3554.4796 -3554.4796 -0.0017688136 -0.0020261001 0.0014677827 -0.0047481235 -3554.4796 0 1662500 -3554.4796 -3554.4796 1.9541301e-06 1.8720939e-06 -7.8405299e-07 4.7743494e-06 -3554.4796 0 1662519 -3554.4796 -3554.4796 -1.291696e-06 5.6640632e-05 2.1668118e-05 -8.2183838e-05 -3554.4796 0 Loop time of 2.04464 on 1 procs for 812 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 = -3554.4390178 -3554.47964561 -3554.47964561 Force two-norm initial, final = 14.8524 1.12691e-07 Force max component initial, final = 14.2433 8.71893e-08 Final line search alpha, max atom move = 1 8.71893e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4524 | 1.4524 | 1.4524 | 0.0 | 71.04 Neigh | 0.30721 | 0.30721 | 0.30721 | 0.0 | 15.03 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 5.02 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.03 Modify | 0.001744 | 0.001744 | 0.001744 | 0.0 | 0.09 Other | | 0.18 | | | 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: 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 = 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 : 1662519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662519 -3555.5643 -3555.5643 -5515.7149 1593.1023 -863.69647 -17276.55 -3555.5643 0 1662600 -3555.6317 -3555.6317 -357.32947 -358.11526 506.98819 -1220.8613 -3555.6317 0 1662700 -3555.633 -3555.633 -63.381721 -23.255962 -27.55133 -139.33787 -3555.633 0 1662800 -3555.633 -3555.633 13.595585 16.13346 9.0204425 15.632852 -3555.633 0 1662900 -3555.633 -3555.633 -1.2866137 -1.8439615 -0.38551218 -1.6303676 -3555.633 0 1663000 -3555.633 -3555.633 0.025807848 1.0932545 0.071923884 -1.0877548 -3555.633 0 Loop time of 2.14097 on 1 procs for 481 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 = -3555.564288 -3555.63302384 -3555.63302384 Force two-norm initial, final = 19.1123 0.00183381 Force max component initial, final = 18.3246 0.00115919 Final line search alpha, max atom move = 1 0.00115919 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 60.76 Neigh | 0.59561 | 0.59561 | 0.59561 | 0.0 | 27.82 Comm | 0.096661 | 0.096661 | 0.096661 | 0.0 | 4.51 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.05 Other | | 0.1466 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 247 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663000 -3556.9658 -3556.9658 -6806.9935 1768.7505 -1143.2088 -21046.522 -3556.9658 0 1663100 -3557.0685 -3557.0685 -45.457329 -200.48722 137.83995 -73.724718 -3557.0685 0 1663200 -3557.0693 -3557.0693 -19.972043 7.5159217 -4.5790329 -62.853017 -3557.0693 0 1663300 -3557.0693 -3557.0693 -2.1183088 0.04522823 -5.020607 -1.3795476 -3557.0693 0 1663400 -3557.0693 -3557.0693 -12.132867 -19.226762 -5.6604003 -11.51144 -3557.0693 0 1663500 -3557.0693 -3557.0693 0.27653397 -2.6890702 1.4481199 2.0705522 -3557.0693 0 1663600 -3557.0693 -3557.0693 -0.13667629 -0.00040451266 -0.15139856 -0.25822579 -3557.0693 0 1663700 -3557.0693 -3557.0693 0.41014431 0.66334737 0.57497601 -0.0078904538 -3557.0693 0 1663800 -3557.0693 -3557.0693 0.00030254979 0.0016594594 -0.0067135573 0.0059617472 -3557.0693 0 1663900 -3557.0693 -3557.0693 8.4935964e-05 6.2869583e-05 9.9678266e-05 9.2260042e-05 -3557.0693 0 1664000 -3557.0693 -3557.0693 6.669431e-05 2.9676188e-05 8.5133677e-05 8.5273063e-05 -3557.0693 0 1664100 -3557.0693 -3557.0693 2.1228753e-07 3.1552447e-07 6.065755e-08 2.6068057e-07 -3557.0693 0 Loop time of 3.09458 on 1 procs for 1100 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 = -3556.96577148 -3557.06930128 -3557.06930128 Force two-norm initial, final = 23.2693 4.90166e-10 Force max component initial, final = 22.3167 3.3443e-10 Final line search alpha, max atom move = 1 3.3443e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2506 | 2.2506 | 2.2506 | 0.0 | 72.73 Neigh | 0.39877 | 0.39877 | 0.39877 | 0.0 | 12.89 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 4.51 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.02 Modify | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 0.06 Other | | 0.303 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 248 Dangerous builds = 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 : 1664100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664100 -3558.6426 -3558.6426 -7995.5094 1861.3015 -1313.7558 -24534.074 -3558.6426 0 1664200 -3558.7845 -3558.7845 -88.409784 -52.475731 -81.216184 -131.53744 -3558.7845 0 1664300 -3558.785 -3558.785 -55.822492 -42.268628 -82.402559 -42.796289 -3558.785 0 1664400 -3558.785 -3558.785 22.424595 -27.837903 33.25923 61.852459 -3558.785 0 1664500 -3558.7851 -3558.7851 -10.313551 -17.84824 -19.38811 6.2956969 -3558.7851 0 1664600 -3558.7851 -3558.7851 0.61355746 8.5940279 -1.3641763 -5.3891793 -3558.7851 0 1664700 -3558.7851 -3558.7851 0.16039974 0.88437556 0.52440316 -0.92757949 -3558.7851 0 1664800 -3558.7851 -3558.7851 0.014002711 -0.10261786 0.17119406 -0.02656807 -3558.7851 0 1664900 -3558.7851 -3558.7851 4.4703978e-06 -2.2422238e-05 -5.4292021e-05 9.0125452e-05 -3558.7851 0 1664956 -3558.7851 -3558.7851 -7.2193735e-07 -6.4052282e-07 -3.6504093e-07 -1.1602483e-06 -3558.7851 0 Loop time of 2.31867 on 1 procs for 856 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 = -3558.6425626 -3558.78505524 -3558.78505524 Force two-norm initial, final = 27.1051 1.57145e-09 Force max component initial, final = 26.0053 1.22984e-09 Final line search alpha, max atom move = 1 1.22984e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 63.00 Neigh | 0.51813 | 0.51813 | 0.51813 | 0.0 | 22.35 Comm | 0.11197 | 0.11197 | 0.11197 | 0.0 | 4.83 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.07 Other | | 0.2258 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 284 Dangerous builds = 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 : 1664956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664956 -3560.574 -3560.574 -8892.0786 1792.3647 -1415.5525 -27053.048 -3560.574 0 1665000 -3560.7463 -3560.7463 -115.33117 -32.200164 -15.368791 -298.42455 -3560.7463 0 1665100 -3560.7541 -3560.7541 220.95488 -88.383552 -158.79873 910.04691 -3560.7541 0 1665200 -3560.7545 -3560.7545 8.818397 1.2390499 21.234621 3.9815202 -3560.7545 0 1665300 -3560.7546 -3560.7546 0.19998975 -2.0043029 3.0578491 -0.45357694 -3560.7546 0 1665400 -3560.7546 -3560.7546 -4.116881 -2.039648 2.4755595 -12.786555 -3560.7546 0 1665500 -3560.7546 -3560.7546 0.14566092 1.8597673 -1.5041518 0.081367233 -3560.7546 0 1665600 -3560.7546 -3560.7546 0.0073771393 -0.0097019747 0.0017880595 0.030045333 -3560.7546 0 1665624 -3560.7546 -3560.7546 -0.0062798374 -0.027105385 0.0031876898 0.0050781827 -3560.7546 0 Loop time of 2.01453 on 1 procs for 668 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 = -3560.57398252 -3560.7545611 -3560.7545611 Force two-norm initial, final = 29.8994 3.43761e-05 Force max component initial, final = 28.6633 2.8703e-05 Final line search alpha, max atom move = 1 2.8703e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3411 | 1.3411 | 1.3411 | 0.0 | 66.57 Neigh | 0.38329 | 0.38329 | 0.38329 | 0.0 | 19.03 Comm | 0.08847 | 0.08847 | 0.08847 | 0.0 | 4.39 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.02 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.07 Other | | 0.1998 | | | 9.92 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 284 Dangerous builds = 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 : 1665624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665624 -3562.708 -3562.708 -9476.7114 1657.8937 -1371.0326 -28716.995 -3562.708 0 1665700 -3562.9135 -3562.9135 390.05875 -1428.4958 474.37772 2124.2943 -3562.9135 0 1665800 -3562.9161 -3562.9161 -120.84334 131.68762 -360.27258 -133.94505 -3562.9161 0 1665900 -3562.9162 -3562.9162 66.021932 44.241299 120.26147 33.563025 -3562.9162 0 1666000 -3562.9162 -3562.9162 -2.8541543 -5.0282051 -1.1054301 -2.4288276 -3562.9162 0 1666100 -3562.9162 -3562.9162 2.0330719 2.9813741 0.79941591 2.3184258 -3562.9162 0 1666200 -3562.9162 -3562.9162 -0.089420382 -0.038069857 -0.2512423 0.021051013 -3562.9162 0 1666300 -3562.9162 -3562.9162 0.1462017 0.1691687 0.071945979 0.19749041 -3562.9162 0 1666400 -3562.9162 -3562.9162 -0.035697958 -0.042984671 -0.053830857 -0.010278344 -3562.9162 0 1666500 -3562.9162 -3562.9162 -0.013388134 -0.024511638 -0.0071120255 -0.0085407392 -3562.9162 0 1666600 -3562.9162 -3562.9162 -0.028404137 -0.027806517 -0.050257103 -0.0071487918 -3562.9162 0 1666700 -3562.9162 -3562.9162 -0.034824849 -0.05529401 -0.015576515 -0.033604023 -3562.9162 0 1666702 -3562.9162 -3562.9162 -0.00021112587 -2.8519609e-05 -0.000598406 -6.4520036e-06 -3562.9162 0 Loop time of 3.81297 on 1 procs for 1078 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 = -3562.70803685 -3562.91618612 -3562.91618612 Force two-norm initial, final = 31.7415 1.00415e-05 Force max component initial, final = 30.4122 1.88947e-06 Final line search alpha, max atom move = 1 1.88947e-06 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6527 | 2.6527 | 2.6527 | 0.0 | 69.57 Neigh | 0.61732 | 0.61732 | 0.61732 | 0.0 | 16.19 Comm | 0.18146 | 0.18146 | 0.18146 | 0.0 | 4.76 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.02 Modify | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.06 Other | | 0.3585 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 288 Dangerous builds = 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 : 1666702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666702 -3564.9304 -3564.9304 -9710.6174 1105.0506 -1208.9007 -29028.002 -3564.9304 0 1666800 -3565.1445 -3565.1445 -30.747671 1239.3924 -739.29035 -592.34511 -3565.1445 0 1666900 -3565.1462 -3565.1462 177.75465 212.82821 225.4977 94.938027 -3565.1462 0 1667000 -3565.1463 -3565.1463 -18.230763 -15.484585 24.600334 -63.808037 -3565.1463 0 1667100 -3565.1463 -3565.1463 -0.69879282 -19.158602 18.413362 -1.3511387 -3565.1463 0 1667200 -3565.1463 -3565.1463 -2.5255026 -1.1618353 -3.8904408 -2.5242318 -3565.1463 0 1667300 -3565.1463 -3565.1463 1.7713356 -0.19001775 4.2309088 1.2731157 -3565.1463 0 1667400 -3565.1463 -3565.1463 0.058979309 -0.059194721 0.06805358 0.16807907 -3565.1463 0 1667500 -3565.1463 -3565.1463 -0.0012920073 -0.00064476886 0.00031065722 -0.0035419103 -3565.1463 0 1667600 -3565.1463 -3565.1463 -1.398699e-05 -0.00014303313 1.7040655e-06 9.9368095e-05 -3565.1463 0 1667700 -3565.1463 -3565.1463 7.2383938e-07 7.1662104e-07 6.5298029e-07 8.0191681e-07 -3565.1463 0 1667771 -3565.1463 -3565.1463 -6.3170553e-08 2.2660182e-08 -5.9629219e-08 -1.5254262e-07 -3565.1463 0 Loop time of 3.78179 on 1 procs for 1069 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 = -3564.93042767 -3565.14628217 -3565.14628217 Force two-norm initial, final = 32.0585 1.83114e-10 Force max component initial, final = 30.7269 1.6148e-10 Final line search alpha, max atom move = 1 1.6148e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5711 | 2.5711 | 2.5711 | 0.0 | 67.99 Neigh | 0.70199 | 0.70199 | 0.70199 | 0.0 | 18.56 Comm | 0.22833 | 0.22833 | 0.22833 | 0.0 | 6.04 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.05 Other | | 0.2781 | | | 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: 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 = 336 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 : 1667771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667771 -3567.0513 -3567.0513 -8944.2015 528.38348 -710.08113 -26650.907 -3567.0513 0 1667800 -3567.216 -3567.216 2826.3356 2973.0279 3368.5882 2137.3908 -3567.216 0 1667900 -3567.2344 -3567.2344 65.191477 -839.33137 781.26887 253.63693 -3567.2344 0 1668000 -3567.2359 -3567.2359 8.1108342 19.050569 16.343674 -11.061741 -3567.2359 0 1668100 -3567.2359 -3567.2359 -24.754442 -68.796217 16.192482 -21.65959 -3567.2359 0 1668200 -3567.2359 -3567.2359 -12.512408 26.590574 -18.433254 -45.694545 -3567.2359 0 1668300 -3567.2359 -3567.2359 -6.7692831 -3.7200165 -6.5078537 -10.079979 -3567.2359 0 1668400 -3567.2359 -3567.2359 -0.3172992 0.51477993 -1.0389583 -0.42771925 -3567.2359 0 1668500 -3567.2359 -3567.2359 -0.24768747 -0.22972054 0.084268193 -0.59761005 -3567.2359 0 1668600 -3567.2359 -3567.2359 -0.0040530046 -0.00850875 -0.0074151139 0.00376485 -3567.2359 0 1668700 -3567.2359 -3567.2359 0.0002604434 -0.00012067209 -6.5391021e-05 0.0009673933 -3567.2359 0 1668800 -3567.2359 -3567.2359 0.00020840429 0.00041335537 0.00037417084 -0.00016231333 -3567.2359 0 1668900 -3567.2359 -3567.2359 -7.8475632e-08 -6.0115166e-07 -1.9713939e-07 5.6286415e-07 -3567.2359 0 1668908 -3567.2359 -3567.2359 9.0372823e-08 9.2118158e-09 -4.7269412e-08 3.0917607e-07 -3567.2359 0 Loop time of 3.24023 on 1 procs for 1137 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 = -3567.05132279 -3567.23591343 -3567.23591343 Force two-norm initial, final = 29.4345 4.17175e-10 Force max component initial, final = 28.1972 3.27141e-10 Final line search alpha, max atom move = 1 3.27141e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.37 | 2.37 | 2.37 | 0.0 | 73.14 Neigh | 0.39706 | 0.39706 | 0.39706 | 0.0 | 12.25 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 4.10 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.02 Modify | 0.003526 | 0.003526 | 0.003526 | 0.0 | 0.11 Other | | 0.3363 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 266 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668908 -3568.7786 -3568.7786 -7260.9435 -412.6316 -190.61393 -21179.585 -3568.7786 0 1669000 -3568.8927 -3568.8927 -303.50954 -523.08087 -221.20976 -166.23799 -3568.8927 0 1669100 -3568.8939 -3568.8939 -26.022051 -58.621586 -16.11648 -3.3280872 -3568.8939 0 1669200 -3568.8939 -3568.8939 -16.239084 -28.58604 -25.42716 5.2959488 -3568.8939 0 1669300 -3568.8939 -3568.8939 -16.214273 -46.108359 -17.552198 15.017737 -3568.8939 0 1669400 -3568.8939 -3568.8939 -1.5464633 -0.59827675 -2.7138292 -1.327284 -3568.8939 0 1669500 -3568.8939 -3568.8939 -0.34586297 -0.52086943 0.26908432 -0.78580378 -3568.8939 0 1669578 -3568.8939 -3568.8939 -0.089726951 -0.14755513 -0.00093112405 -0.1206946 -3568.8939 0 Loop time of 1.33776 on 1 procs for 670 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 = -3568.7785545 -3568.8939155 -3568.8939155 Force two-norm initial, final = 23.3924 0.000230105 Force max component initial, final = 22.3989 0.000155984 Final line search alpha, max atom move = 1 0.000155984 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89709 | 0.89709 | 0.89709 | 0.0 | 67.06 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 19.40 Comm | 0.064761 | 0.064761 | 0.064761 | 0.0 | 4.84 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.08 Other | | 0.115 | | | 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: 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 = 232 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669578 -3569.7738 -3569.7738 -4155.3471 -1437.6073 823.73596 -11852.17 -3569.7738 0 1669600 -3569.8055 -3569.8055 -870.23945 -1219.0621 602.41092 -1994.0671 -3569.8055 0 1669700 -3569.809 -3569.809 -100.49654 -13.144875 -158.34333 -130.00141 -3569.809 0 1669800 -3569.809 -3569.809 -16.669566 -13.400496 -27.825505 -8.7826977 -3569.809 0 1669900 -3569.809 -3569.809 12.666785 14.549688 13.77483 9.6758371 -3569.809 0 1670000 -3569.809 -3569.809 -0.2934361 0.24509142 -0.75902718 -0.36637253 -3569.809 0 1670023 -3569.809 -3569.809 0.67288116 1.1674945 0.73374085 0.11740808 -3569.809 0 Loop time of 1.02188 on 1 procs for 445 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 = -3569.77382146 -3569.80904081 -3569.80904081 Force two-norm initial, final = 13.2106 0.00157 Force max component initial, final = 12.5304 0.00123406 Final line search alpha, max atom move = 1 0.00123406 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62339 | 0.62339 | 0.62339 | 0.0 | 61.00 Neigh | 0.25792 | 0.25792 | 0.25792 | 0.0 | 25.24 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 4.25 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.09639 | | | 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: 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 = 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 : 1670023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670023 -3569.801 -3569.801 -58.159156 -2408.7621 2056.4632 177.82151 -3569.801 0 1670100 -3569.8012 -3569.8012 -2.6165816 -0.69055195 -4.1817137 -2.9774791 -3569.8012 0 1670200 -3569.8012 -3569.8012 -0.082167116 -0.22682834 -0.20346231 0.1837893 -3569.8012 0 1670300 -3569.8012 -3569.8012 -0.066960486 0.14429148 -0.053966246 -0.29120669 -3569.8012 0 1670400 -3569.8012 -3569.8012 -0.04713774 -0.0075689336 0.3572144 -0.49105869 -3569.8012 0 1670500 -3569.8012 -3569.8012 -0.0019963822 -0.00096802776 -0.0026145267 -0.0024065922 -3569.8012 0 1670600 -3569.8012 -3569.8012 -3.6572129e-06 1.6469566e-05 -5.6714042e-05 2.9272837e-05 -3569.8012 0 1670700 -3569.8012 -3569.8012 1.0260969e-06 2.8052813e-06 -2.8929075e-06 3.1659167e-06 -3569.8012 0 1670762 -3569.8012 -3569.8012 1.0046596e-07 2.8158244e-07 -1.5226639e-07 1.7208184e-07 -3569.8012 0 Loop time of 1.54597 on 1 procs for 739 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 = -3569.80099148 -3569.80115276 -3569.80115276 Force two-norm initial, final = 3.35368 4.01868e-10 Force max component initial, final = 2.54616 2.97664e-10 Final line search alpha, max atom move = 1 2.97664e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 84.51 Neigh | 0.030543 | 0.030543 | 0.030543 | 0.0 | 1.98 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 4.23 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.08 Other | | 0.1421 | | | 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: 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670762 -3568.9006 -3568.9006 3948.8253 -3359.5532 3129.9007 12076.128 -3568.9006 0 1670800 -3568.9326 -3568.9326 -181.20622 -196.16988 -71.084078 -276.36469 -3568.9326 0 1670900 -3568.9349 -3568.9349 7.5903746 -43.332119 -35.743507 101.84675 -3568.9349 0 1671000 -3568.9349 -3568.9349 11.879347 5.2633291 56.545993 -26.171281 -3568.9349 0 1671100 -3568.9349 -3568.9349 0.086924263 0.028128431 0.12597946 0.1066649 -3568.9349 0 1671194 -3568.9349 -3568.9349 0.11712348 0.26349434 0.049557162 0.038318953 -3568.9349 0 Loop time of 1.05429 on 1 procs for 432 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 = -3568.90055145 -3568.93492158 -3568.93492158 Force two-norm initial, final = 14.2113 0.000331541 Force max component initial, final = 12.765 0.000278608 Final line search alpha, max atom move = 1 0.000278608 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64826 | 0.64826 | 0.64826 | 0.0 | 61.49 Neigh | 0.25279 | 0.25279 | 0.25279 | 0.0 | 23.98 Comm | 0.048803 | 0.048803 | 0.048803 | 0.0 | 4.63 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.1035 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 200 Dangerous builds = 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 : 1671194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671194 -3567.3667 -3567.3667 7221.7477 -3508.4842 3792.6081 21381.119 -3567.3667 0 1671200 -3567.4345 -3567.4345 -740.87222 -2285.8297 1686.5363 -1623.3232 -3567.4345 0 1671300 -3567.467 -3567.467 57.546936 -123.53548 121.81505 174.36124 -3567.467 0 1671400 -3567.4674 -3567.4674 -2.6212943 -5.7973413 -21.325148 19.258607 -3567.4674 0 1671500 -3567.4674 -3567.4674 21.224412 68.795269 4.2958781 -9.4179122 -3567.4674 0 1671600 -3567.4674 -3567.4674 -4.9956024 -8.7780432 5.37547 -11.584234 -3567.4674 0 1671700 -3567.4674 -3567.4674 -0.10120632 2.0813527 0.51588252 -2.9008542 -3567.4674 0 1671800 -3567.4674 -3567.4674 0.94643731 0.57329963 -0.083645722 2.349658 -3567.4674 0 1671900 -3567.4674 -3567.4674 0.25936212 0.3688701 0.334222 0.074994271 -3567.4674 0 1672000 -3567.4674 -3567.4674 0.0072759153 0.02633618 0.010862599 -0.015371033 -3567.4674 0 1672100 -3567.4674 -3567.4674 0.01912538 0.012846553 0.031963684 0.012565902 -3567.4674 0 1672200 -3567.4674 -3567.4674 0.054319744 0.015856993 0.082762622 0.064339616 -3567.4674 0 1672300 -3567.4674 -3567.4674 0.0001881938 -0.0015372789 -0.00109533 0.0031971903 -3567.4674 0 1672400 -3567.4674 -3567.4674 -1.3023998e-05 -9.2357492e-06 -1.8131824e-05 -1.1704422e-05 -3567.4674 0 1672446 -3567.4674 -3567.4674 8.481402e-08 -2.9267918e-08 -1.3329997e-07 4.1700995e-07 -3567.4674 0 Loop time of 3.35016 on 1 procs for 1252 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 = -3567.36670579 -3567.46743726 -3567.46743726 Force two-norm initial, final = 24.2433 5.93233e-10 Force max component initial, final = 22.6043 4.40835e-10 Final line search alpha, max atom move = 1 4.40835e-10 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5491 | 2.5491 | 2.5491 | 0.0 | 76.09 Neigh | 0.32641 | 0.32641 | 0.32641 | 0.0 | 9.74 Comm | 0.13142 | 0.13142 | 0.13142 | 0.0 | 3.92 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.02 Modify | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.06 Other | | 0.3408 | | | 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: 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 = 261 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 : 1672446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672446 -3565.5625 -3565.5625 8849.6358 -3862.5882 4093.3816 26318.114 -3565.5625 0 1672500 -3565.7033 -3565.7033 -417.20479 -1140.0312 -4.9984904 -106.5847 -3565.7033 0 1672600 -3565.7087 -3565.7087 -94.136628 -191.60043 -116.91827 26.108813 -3565.7087 0 1672700 -3565.7087 -3565.7087 2.2678266 -8.6805771 -2.4574982 17.941555 -3565.7087 0 1672800 -3565.7087 -3565.7087 -4.8778588 -7.3902097 -3.2995784 -3.9437883 -3565.7087 0 1672900 -3565.7087 -3565.7087 0.50791305 0.0561713 -1.5720238 3.0395917 -3565.7087 0 1673000 -3565.7087 -3565.7087 -7.70478 -14.894902 -9.7505679 1.5311299 -3565.7087 0 1673100 -3565.7087 -3565.7087 -0.40042306 -1.4599923 1.4707658 -1.2120427 -3565.7087 0 1673200 -3565.7087 -3565.7087 0.015053178 0.0071411049 0.01595445 0.022063978 -3565.7087 0 1673300 -3565.7087 -3565.7087 -9.0406883e-05 0.00060782794 0.00069053324 -0.0015695818 -3565.7087 0 1673400 -3565.7087 -3565.7087 -2.7899997e-05 -0.00011456304 6.7698386e-05 -3.6835343e-05 -3565.7087 0 1673500 -3565.7087 -3565.7087 1.3731285e-07 6.781331e-08 1.9466361e-07 1.4946164e-07 -3565.7087 0 1673557 -3565.7087 -3565.7087 5.556343e-08 3.6086893e-07 2.8109081e-07 -4.7526945e-07 -3565.7087 0 Loop time of 2.72307 on 1 procs for 1111 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 = -3565.56249008 -3565.70874621 -3565.70874621 Force two-norm initial, final = 29.6645 7.17763e-10 Force max component initial, final = 27.8317 5.02569e-10 Final line search alpha, max atom move = 1 5.02569e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.922 | 1.922 | 1.922 | 0.0 | 70.58 Neigh | 0.3859 | 0.3859 | 0.3859 | 0.0 | 14.17 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 4.94 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.02 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.07 Other | | 0.2784 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 309 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673557 -3566.9387 -3566.9387 -5941.3197 -1225.4557 535.92268 -17134.426 -3566.9387 0 1673600 -3567.0067 -3567.0067 -239.98198 -782.73216 33.802288 28.983935 -3567.0067 0 1673700 -3567.0107 -3567.0107 -58.765144 -103.19008 6.539798 -79.645148 -3567.0107 0 1673800 -3567.0108 -3567.0108 39.365036 39.130581 42.862523 36.102003 -3567.0108 0 1673900 -3567.0108 -3567.0108 -10.60218 2.9494198 -15.043887 -19.712074 -3567.0108 0 1674000 -3567.0108 -3567.0108 1.5793386 1.3729632 1.4763469 1.8887056 -3567.0108 0 1674100 -3567.0108 -3567.0108 0.32856573 1.1947386 0.42062551 -0.62966694 -3567.0108 0 1674200 -3567.0108 -3567.0108 0.37966218 0.37350654 0.21436441 0.55111558 -3567.0108 0 1674300 -3567.0108 -3567.0108 -0.0086291528 -0.246617 -0.10451189 0.32524143 -3567.0108 0 1674400 -3567.0108 -3567.0108 0.045305605 0.035160506 0.068918088 0.03183822 -3567.0108 0 1674500 -3567.0108 -3567.0108 0.0016753846 0.079467188 -0.038883523 -0.035557511 -3567.0108 0 1674600 -3567.0108 -3567.0108 -0.0015704512 -0.00025773052 -0.0048801852 0.00042656202 -3567.0108 0 1674700 -3567.0108 -3567.0108 -1.8560896e-06 8.0856105e-06 -2.4461303e-06 -1.1207749e-05 -3567.0108 0 1674800 -3567.0108 -3567.0108 1.0654662e-06 1.2500884e-06 1.1025998e-06 8.4371043e-07 -3567.0108 0 1674844 -3567.0108 -3567.0108 1.5865135e-07 2.3306006e-07 2.1112355e-07 3.1770444e-08 -3567.0108 0 Loop time of 3.58164 on 1 procs for 1287 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 = -3566.93865325 -3567.01079785 -3567.01079785 Force two-norm initial, final = 18.9599 3.4242e-10 Force max component initial, final = 18.1263 2.46486e-10 Final line search alpha, max atom move = 1 2.46486e-10 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7709 | 2.7709 | 2.7709 | 0.0 | 77.36 Neigh | 0.30173 | 0.30173 | 0.30173 | 0.0 | 8.42 Comm | 0.17497 | 0.17497 | 0.17497 | 0.0 | 4.89 Output | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.02 Modify | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.06 Other | | 0.3314 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 240 Dangerous builds = 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 : 1674844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674844 -3565.1465 -3565.1465 8766.5431 -4137.6666 4577.9041 25859.392 -3565.1465 0 1674900 -3565.2823 -3565.2823 -83.039898 -551.98044 332.49174 -29.630995 -3565.2823 0 1675000 -3565.2868 -3565.2868 -18.530663 -7.0408808 -243.35224 194.80113 -3565.2868 0 1675100 -3565.2869 -3565.2869 -9.7656841 15.490174 -17.718487 -27.068739 -3565.2869 0 1675200 -3565.2869 -3565.2869 -1.9628752 -1.7488674 0.019409534 -4.1591677 -3565.2869 0 1675300 -3565.2869 -3565.2869 5.1297562 2.7761832 10.057881 2.5552047 -3565.2869 0 1675400 -3565.2869 -3565.2869 -0.3334005 -0.69664425 -0.69422268 0.39066543 -3565.2869 0 1675500 -3565.2869 -3565.2869 -0.10504186 -0.36224323 0.095547954 -0.04843031 -3565.2869 0 1675600 -3565.2869 -3565.2869 0.00043277343 0.0031004972 0.0034385392 -0.0052407161 -3565.2869 0 1675700 -3565.2869 -3565.2869 -1.3098207e-05 -4.6536663e-05 5.2111905e-05 -4.4869865e-05 -3565.2869 0 1675800 -3565.2869 -3565.2869 5.4880839e-07 7.4713475e-07 7.8896485e-07 1.1032556e-07 -3565.2869 0 1675826 -3565.2869 -3565.2869 -1.7413021e-08 -4.1837993e-08 -3.9209242e-08 2.8808172e-08 -3565.2869 0 Loop time of 2.96718 on 1 procs for 982 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 = -3565.14653054 -3565.28691795 -3565.28691795 Force two-norm initial, final = 29.2851 1.15342e-10 Force max component initial, final = 27.349 4.42696e-11 Final line search alpha, max atom move = 1 4.42696e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9618 | 1.9618 | 1.9618 | 0.0 | 66.12 Neigh | 0.57085 | 0.57085 | 0.57085 | 0.0 | 19.24 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 5.04 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.02 Modify | 0.0020585 | 0.0020585 | 0.0020585 | 0.0 | 0.07 Other | | 0.2825 | | | 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: 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 = 302 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675826 -3563.5055 -3563.5055 8639.8563 -3628.6099 4059.5507 25488.628 -3563.5055 0 1675900 -3563.6343 -3563.6343 -1049.0071 -1227.7091 -1349.2989 -570.01336 -3563.6343 0 1676000 -3563.6372 -3563.6372 7.4118865 -3.7159199 12.313842 13.637737 -3563.6372 0 1676100 -3563.6372 -3563.6372 -15.000531 -15.132545 5.0932259 -34.962274 -3563.6372 0 1676200 -3563.6372 -3563.6372 1.7809404 2.6347836 1.1279687 1.5800689 -3563.6372 0 1676300 -3563.6372 -3563.6372 0.79579886 0.41154028 1.0894173 0.88643901 -3563.6372 0 1676400 -3563.6372 -3563.6372 -0.0073099232 -0.04279687 0.053497811 -0.03263071 -3563.6372 0 1676500 -3563.6372 -3563.6372 -0.00064155135 -0.0033092338 0.00016030703 0.0012242727 -3563.6372 0 1676600 -3563.6372 -3563.6372 -6.4210282e-07 -1.8405406e-06 5.1962295e-07 -6.0539087e-07 -3563.6372 0 1676676 -3563.6372 -3563.6372 1.3176752e-07 1.8437878e-07 1.1012355e-07 1.0080022e-07 -3563.6372 0 Loop time of 2.20266 on 1 procs for 850 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 = -3563.50551877 -3563.63721336 -3563.63721336 Force two-norm initial, final = 28.679 3.40793e-10 Force max component initial, final = 26.9663 1.95158e-10 Final line search alpha, max atom move = 1 1.95158e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 65.85 Neigh | 0.41302 | 0.41302 | 0.41302 | 0.0 | 18.75 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 4.90 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.08 Other | | 0.2291 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 255 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676676 -3562.0708 -3562.0708 7538.4733 -3260.1643 3440.5059 22435.078 -3562.0708 0 1676700 -3562.1656 -3562.1656 -799.18265 -2567.9449 208.94839 -38.551478 -3562.1656 0 1676800 -3562.1744 -3562.1744 -66.269184 -96.975939 17.188844 -119.02046 -3562.1744 0 1676900 -3562.1747 -3562.1747 80.966738 85.152432 -6.6052036 164.35299 -3562.1747 0 1677000 -3562.1747 -3562.1747 -4.3127056 1.8749281 -0.79617222 -14.016873 -3562.1747 0 1677100 -3562.1747 -3562.1747 2.3450914 0.77289508 0.81913127 5.4432478 -3562.1747 0 1677200 -3562.1747 -3562.1747 2.4006668 7.6239822 -0.49909399 0.077112233 -3562.1747 0 1677300 -3562.1747 -3562.1747 -0.21737371 0.71317307 -1.8041268 0.43883258 -3562.1747 0 1677400 -3562.1747 -3562.1747 -0.065378854 -0.16410104 -0.0081736258 -0.023861895 -3562.1747 0 1677500 -3562.1747 -3562.1747 0.27453973 0.4434374 0.37439486 0.0057869133 -3562.1747 0 1677577 -3562.1747 -3562.1747 -0.012418678 0.011460995 -0.03396365 -0.014753379 -3562.1747 0 Loop time of 2.09134 on 1 procs for 901 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 = -3562.0707902 -3562.17467422 -3562.17467422 Force two-norm initial, final = 25.249 4.1447e-05 Force max component initial, final = 23.7442 3.59554e-05 Final line search alpha, max atom move = 1 3.59554e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 65.18 Neigh | 0.46251 | 0.46251 | 0.46251 | 0.0 | 22.12 Comm | 0.084589 | 0.084589 | 0.084589 | 0.0 | 4.04 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.07 Other | | 0.1794 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 291 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 : 1677577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677577 -3560.8873 -3560.8873 6342.3329 -2504.0007 2777.5896 18753.41 -3560.8873 0 1677600 -3560.9522 -3560.9522 84.25276 -351.31148 -271.61172 875.68148 -3560.9522 0 1677700 -3560.9598 -3560.9598 68.994234 280.16398 -42.841514 -30.339762 -3560.9598 0 1677800 -3560.96 -3560.96 -40.496766 -13.760049 -96.192463 -11.537786 -3560.96 0 1677900 -3560.96 -3560.96 2.2987263 7.0158243 -0.034993851 -0.084651635 -3560.96 0 1678000 -3560.96 -3560.96 0.4311836 -5.5148773 1.5246683 5.2837598 -3560.96 0 1678100 -3560.96 -3560.96 -1.0990325 -0.62626662 -0.22166166 -2.4491691 -3560.96 0 1678200 -3560.96 -3560.96 0.047112886 -0.036080134 0.093759496 0.083659297 -3560.96 0 1678300 -3560.96 -3560.96 0.0029206011 0.0020827736 0.0037207328 0.0029582969 -3560.96 0 1678400 -3560.96 -3560.96 -2.5046007e-07 -3.3275353e-07 -1.3714338e-07 -2.814833e-07 -3560.96 0 1678457 -3560.96 -3560.96 1.9249006e-08 5.3719747e-08 -3.128708e-08 3.5314351e-08 -3560.96 0 Loop time of 1.96402 on 1 procs for 880 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 = -3560.88733501 -3560.960001 -3560.960001 Force two-norm initial, final = 21.0504 1.15056e-10 Force max component initial, final = 19.854 5.68911e-11 Final line search alpha, max atom move = 1 5.68911e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.351 | 1.351 | 1.351 | 0.0 | 68.79 Neigh | 0.30383 | 0.30383 | 0.30383 | 0.0 | 15.47 Comm | 0.089482 | 0.089482 | 0.089482 | 0.0 | 4.56 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.02 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.09 Other | | 0.2174 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 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 : 1678457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678457 -3559.9771 -3559.9771 4821.4583 -2056.8461 2061.1254 14460.096 -3559.9771 0 1678500 -3560.0177 -3560.0177 -250.1826 -359.03532 -142.21928 -249.29318 -3560.0177 0 1678600 -3560.0207 -3560.0207 63.49182 129.48648 31.123875 29.865109 -3560.0207 0 1678700 -3560.0207 -3560.0207 -18.417657 -19.071291 -44.092167 7.9104881 -3560.0207 0 1678800 -3560.0207 -3560.0207 -6.2135707 -12.797163 6.6659199 -12.509469 -3560.0207 0 1678900 -3560.0207 -3560.0207 -7.1924267 -1.7323413 -14.765499 -5.0794402 -3560.0207 0 1679000 -3560.0207 -3560.0207 0.14033017 -2.9126612 -1.1084769 4.4421286 -3560.0207 0 1679023 -3560.0207 -3560.0207 -0.30893392 -0.26607161 -0.35618604 -0.30454412 -3560.0207 0 Loop time of 1.48107 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 = -3559.97709815 -3560.02072986 -3560.02072986 Force two-norm initial, final = 16.234 0.00079523 Force max component initial, final = 15.313 0.000377268 Final line search alpha, max atom move = 1 0.000377268 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94451 | 0.94451 | 0.94451 | 0.0 | 63.77 Neigh | 0.35208 | 0.35208 | 0.35208 | 0.0 | 23.77 Comm | 0.061804 | 0.061804 | 0.061804 | 0.0 | 4.17 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.08 Other | | 0.1212 | | | 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: 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 = 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 : 1679023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679023 -3559.3485 -3559.3485 3322.9247 -1530.5033 1431.8971 10067.38 -3559.3485 0 1679100 -3559.3693 -3559.3693 11.631135 -20.925929 -12.927559 68.746894 -3559.3693 0 1679200 -3559.3696 -3559.3696 -7.6312612 -9.6476007 -8.8007617 -4.4454212 -3559.3696 0 1679300 -3559.3696 -3559.3696 -5.1677915 -5.2708154 0.32434321 -10.556902 -3559.3696 0 1679400 -3559.3696 -3559.3696 0.35672602 -0.45654742 2.9442699 -1.4175444 -3559.3696 0 1679500 -3559.3696 -3559.3696 -0.15399977 -0.10678689 -0.20103648 -0.15417595 -3559.3696 0 1679600 -3559.3696 -3559.3696 -0.0010966627 -0.0034228079 -0.0019879501 0.00212077 -3559.3696 0 1679700 -3559.3696 -3559.3696 3.8288357e-06 3.9648879e-06 7.5538175e-06 -3.2198248e-08 -3559.3696 0 1679753 -3559.3696 -3559.3696 -1.6273899e-07 1.5343686e-07 -3.471276e-08 -6.0694106e-07 -3559.3696 0 Loop time of 1.58367 on 1 procs for 730 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 = -3559.34847466 -3559.36964685 -3559.36964685 Force two-norm initial, final = 11.3081 8.98014e-10 Force max component initial, final = 10.6635 6.42874e-10 Final line search alpha, max atom move = 1 6.42874e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 69.83 Neigh | 0.24875 | 0.24875 | 0.24875 | 0.0 | 15.71 Comm | 0.074067 | 0.074067 | 0.074067 | 0.0 | 4.68 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.03 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.09 Other | | 0.1529 | | | 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: 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 = 191 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679753 -3559.0051 -3559.0051 1845.5926 -635.51303 738.56874 5433.7222 -3559.0051 0 1679800 -3559.0112 -3559.0112 -151.19108 9.3439293 -264.86115 -198.05603 -3559.0112 0 1679900 -3559.0115 -3559.0115 5.3108244 -6.8201095 6.5779121 16.174671 -3559.0115 0 1680000 -3559.0115 -3559.0115 3.4381487 2.2302454 4.9178633 3.1663375 -3559.0115 0 1680100 -3559.0115 -3559.0115 2.3306795 2.6697699 2.363408 1.9588607 -3559.0115 0 1680200 -3559.0115 -3559.0115 0.2478305 -1.2396985 2.7004942 -0.71730427 -3559.0115 0 1680300 -3559.0115 -3559.0115 0.025136306 -0.080977697 -0.14029042 0.29667703 -3559.0115 0 1680400 -3559.0115 -3559.0115 0.02041466 0.095469834 -0.076414494 0.042188641 -3559.0115 0 1680500 -3559.0115 -3559.0115 0.003621543 0.0043923631 0.0043173385 0.0021549272 -3559.0115 0 1680600 -3559.0115 -3559.0115 5.662644e-07 5.4217701e-07 5.7950159e-07 5.7711461e-07 -3559.0115 0 1680698 -3559.0115 -3559.0115 1.3740814e-08 -4.2493032e-08 5.3446589e-08 3.0268883e-08 -3559.0115 0 Loop time of 1.73669 on 1 procs for 945 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.00509596 -3559.01152186 -3559.01152186 Force two-norm initial, final = 6.08011 1.33956e-10 Force max component initial, final = 5.75634 5.66244e-11 Final line search alpha, max atom move = 1 5.66244e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 74.22 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 11.58 Comm | 0.074878 | 0.074878 | 0.074878 | 0.0 | 4.31 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.02 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.08 Other | | 0.1698 | | | 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: 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 = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680698 -3558.9458 -3558.9458 310.60211 -220.65609 136.10919 1016.3532 -3558.9458 0 1680700 -3558.9459 -3558.9459 39.089416 165.00051 105.85709 -153.58935 -3558.9459 0 1680800 -3558.9461 -3558.9461 -45.073252 -26.623964 -69.864061 -38.731729 -3558.9461 0 1680900 -3558.9461 -3558.9461 0.33563917 0.12998713 -0.11577202 0.99270241 -3558.9461 0 1681000 -3558.9461 -3558.9461 0.15218906 -0.98524644 0.23410476 1.2077089 -3558.9461 0 1681100 -3558.9461 -3558.9461 0.0074957161 -0.034164945 -0.053515788 0.11016788 -3558.9461 0 1681200 -3558.9461 -3558.9461 4.1341705e-05 -0.00019992942 3.2154108e-05 0.00029180043 -3558.9461 0 1681300 -3558.9461 -3558.9461 4.1074189e-06 -7.9981553e-06 4.9170513e-06 1.5403361e-05 -3558.9461 0 1681338 -3558.9461 -3558.9461 2.4716518e-06 2.0024633e-06 2.2507587e-06 3.1617334e-06 -3558.9461 0 Loop time of 1.33963 on 1 procs for 640 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 = -3558.94584988 -3558.94607782 -3558.94607782 Force two-norm initial, final = 1.15383 4.63157e-09 Force max component initial, final = 1.07679 3.34974e-09 Final line search alpha, max atom move = 1 3.34974e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 75.94 Neigh | 0.13428 | 0.13428 | 0.13428 | 0.0 | 10.02 Comm | 0.054992 | 0.054992 | 0.054992 | 0.0 | 4.11 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.03 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.09 Other | | 0.1314 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1681338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681338 -3559.1711 -3559.1711 -1162.4169 446.57244 -482.75449 -3451.0687 -3559.1711 0 1681400 -3559.1736 -3559.1736 -33.382295 -150.82304 163.02572 -112.34957 -3559.1736 0 1681500 -3559.1736 -3559.1736 3.883613 18.538972 26.042329 -32.930462 -3559.1736 0 1681600 -3559.1736 -3559.1736 -16.934608 -3.8357608 -24.018147 -22.949917 -3559.1736 0 1681700 -3559.1736 -3559.1736 0.10386264 0.1331874 -0.093543444 0.27194397 -3559.1736 0 1681800 -3559.1736 -3559.1736 -0.0013625687 -0.033268591 0.061529206 -0.032348321 -3559.1736 0 1681852 -3559.1736 -3559.1736 -0.00036593014 -0.00048769459 -0.0027902531 0.0021801573 -3559.1736 0 Loop time of 1.04945 on 1 procs for 514 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 = -3559.17114595 -3559.17364945 -3559.17364945 Force two-norm initial, final = 3.85551 6.05632e-06 Force max component initial, final = 3.65634 2.95607e-06 Final line search alpha, max atom move = 1 2.95607e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71789 | 0.71789 | 0.71789 | 0.0 | 68.41 Neigh | 0.18967 | 0.18967 | 0.18967 | 0.0 | 18.07 Comm | 0.049187 | 0.049187 | 0.049187 | 0.0 | 4.69 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.09 Other | | 0.09154 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1681852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681852 -3559.6803 -3559.6803 -2425.7654 1258.5233 -1031.5222 -7504.2971 -3559.6803 0 1681900 -3559.6921 -3559.6921 -191.54341 -577.2669 63.141683 -60.505018 -3559.6921 0 1682000 -3559.693 -3559.693 -111.82249 -26.748539 -52.526102 -256.19283 -3559.693 0 1682100 -3559.693 -3559.693 -1.17048 -10.046312 11.592271 -5.0573993 -3559.693 0 1682200 -3559.693 -3559.693 -3.8582976 -2.9224027 -3.5408002 -5.1116898 -3559.693 0 1682300 -3559.693 -3559.693 -2.8672657 -3.0444718 -0.86398569 -4.6933395 -3559.693 0 1682400 -3559.693 -3559.693 -0.048255089 0.099725742 0.05013601 -0.29462702 -3559.693 0 1682500 -3559.693 -3559.693 -0.0029208641 0.0053540543 0.01781012 -0.031926767 -3559.693 0 1682556 -3559.693 -3559.693 -5.4837616e-05 -0.0033629491 0.00018316473 0.0030152715 -3559.693 0 Loop time of 1.57041 on 1 procs for 704 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 = -3559.68029554 -3559.6930119 -3559.6930119 Force two-norm initial, final = 8.44637 4.81427e-06 Force max component initial, final = 7.95022 3.56229e-06 Final line search alpha, max atom move = 1 3.56229e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 71.04 Neigh | 0.26035 | 0.26035 | 0.26035 | 0.0 | 16.58 Comm | 0.065219 | 0.065219 | 0.065219 | 0.0 | 4.15 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.08 Other | | 0.1277 | | | 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: 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 = 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 : 1682556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682556 -3560.4712 -3560.4712 -3846.8432 1612.1165 -1603.0061 -11549.64 -3560.4712 0 1682600 -3560.4998 -3560.4998 30.756443 -236.98836 -22.592599 351.85029 -3560.4998 0 1682700 -3560.5018 -3560.5018 10.614298 37.083023 -26.86832 21.62819 -3560.5018 0 1682800 -3560.5019 -3560.5019 -22.113198 -16.609103 -58.5255 8.7950097 -3560.5019 0 1682900 -3560.5019 -3560.5019 1.7469617 0.38615985 -1.4064041 6.2611295 -3560.5019 0 1683000 -3560.5019 -3560.5019 0.4966373 2.0992755 0.85508449 -1.4644481 -3560.5019 0 1683100 -3560.5019 -3560.5019 1.2013132 1.3572372 0.83142294 1.4152795 -3560.5019 0 1683200 -3560.5019 -3560.5019 -0.065353687 -0.41484793 -0.051547482 0.27033435 -3560.5019 0 1683300 -3560.5019 -3560.5019 0.097863793 0.050778165 0.15673856 0.086074657 -3560.5019 0 1683400 -3560.5019 -3560.5019 0.0019467987 -0.0024470907 0.0067757232 0.0015117637 -3560.5019 0 1683440 -3560.5019 -3560.5019 0.0013822653 -0.00051649307 0.00099454427 0.0036687447 -3560.5019 0 Loop time of 2.10649 on 1 procs for 884 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 = -3560.47122114 -3560.50185419 -3560.50185419 Force two-norm initial, final = 12.951 4.07801e-06 Force max component initial, final = 12.2345 3.88633e-06 Final line search alpha, max atom move = 1 3.88633e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 71.26 Neigh | 0.31753 | 0.31753 | 0.31753 | 0.0 | 15.07 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 4.89 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.02 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.07 Other | | 0.183 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 226 Dangerous builds = 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 : 1683440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683440 -3561.5392 -3561.5392 -5073.9891 2072.9691 -2107.9511 -15186.985 -3561.5392 0 1683500 -3561.5919 -3561.5919 -434.42193 -148.91925 437.30059 -1591.6471 -3561.5919 0 1683600 -3561.5932 -3561.5932 -162.87353 -107.78621 -362.62599 -18.208387 -3561.5932 0 1683700 -3561.5937 -3561.5937 -2.7851533 1.1145742 1.405023 -10.875057 -3561.5937 0 1683800 -3561.5937 -3561.5937 -2.3044005 -11.480853 3.7349584 0.83269356 -3561.5937 0 1683900 -3561.5937 -3561.5937 -0.68341442 0.081809441 -0.36721398 -1.7648387 -3561.5937 0 1684000 -3561.5937 -3561.5937 0.028323715 -0.079823639 0.118101 0.046693788 -3561.5937 0 1684100 -3561.5937 -3561.5937 -0.0013617319 0.020141349 -0.0059043258 -0.018322219 -3561.5937 0 1684200 -3561.5937 -3561.5937 0.00011374198 0.00010480025 0.00010513173 0.00013129396 -3561.5937 0 1684300 -3561.5937 -3561.5937 8.6584824e-07 2.1943116e-06 2.813082e-07 1.2192488e-07 -3561.5937 0 1684400 -3561.5937 -3561.5937 6.310459e-08 6.1936916e-08 2.4459933e-08 1.0291692e-07 -3561.5937 0 1684403 -3561.5937 -3561.5937 4.1123528e-08 4.9391709e-08 8.6930479e-08 -1.2951604e-08 -3561.5937 0 Loop time of 2.19755 on 1 procs for 963 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 = -3561.53916009 -3561.59368888 -3561.59368888 Force two-norm initial, final = 17.0331 1.14063e-10 Force max component initial, final = 16.0845 9.20475e-11 Final line search alpha, max atom move = 1 9.20475e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 68.72 Neigh | 0.34705 | 0.34705 | 0.34705 | 0.0 | 15.79 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 4.96 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.02 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.07 Other | | 0.2293 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 244 Dangerous builds = 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 : 1684403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684403 -3562.8672 -3562.8672 -6188.4303 2580.8104 -2644.0002 -18502.101 -3562.8672 0 1684500 -3562.9488 -3562.9488 -249.23807 222.75034 -538.94095 -431.52361 -3562.9488 0 1684600 -3562.9494 -3562.9494 216.52046 -26.39742 526.60509 149.35371 -3562.9494 0 1684700 -3562.9494 -3562.9494 1.3422561 -2.8499886 -1.0061808 7.8829378 -3562.9494 0 1684800 -3562.9495 -3562.9495 -2.2596335 -2.8273387 -1.7755581 -2.1760038 -3562.9495 0 1684900 -3562.9495 -3562.9495 0.85624572 0.66725432 0.46640913 1.4350737 -3562.9495 0 1685000 -3562.9495 -3562.9495 0.55201342 0.67259599 0.76337552 0.22006876 -3562.9495 0 1685100 -3562.9495 -3562.9495 -0.0044914257 -0.0016240807 -0.0036080234 -0.0082421731 -3562.9495 0 1685200 -3562.9495 -3562.9495 -4.7330688e-06 -1.6359854e-05 -1.085106e-05 1.3011707e-05 -3562.9495 0 1685300 -3562.9495 -3562.9495 -7.87134e-07 -6.7348519e-06 6.0906498e-06 -1.7171999e-06 -3562.9495 0 1685400 -3562.9495 -3562.9495 -1.6139783e-07 -1.8337263e-07 3.4603612e-09 -3.0428122e-07 -3562.9495 0 1685409 -3562.9495 -3562.9495 6.2725987e-08 -1.6307406e-07 2.5056887e-07 1.0068315e-07 -3562.9495 0 Loop time of 2.37516 on 1 procs for 1006 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 = -3562.86718937 -3562.94945208 -3562.94945208 Force two-norm initial, final = 20.7695 3.38835e-10 Force max component initial, final = 19.5907 2.65242e-10 Final line search alpha, max atom move = 1 2.65242e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7568 | 1.7568 | 1.7568 | 0.0 | 73.96 Neigh | 0.28716 | 0.28716 | 0.28716 | 0.0 | 12.09 Comm | 0.098689 | 0.098689 | 0.098689 | 0.0 | 4.16 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.06 Other | | 0.2307 | | | 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: 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 = 232 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685409 -3564.4163 -3564.4163 -7066.6104 3089.9821 -3229.7551 -21060.058 -3564.4163 0 1685500 -3564.5247 -3564.5247 -148.34313 -82.843352 -459.42496 97.238937 -3564.5247 0 1685600 -3564.525 -3564.525 3.9180082 -5.1905534 3.8854592 13.059119 -3564.525 0 1685700 -3564.525 -3564.525 4.8112064 3.8553381 6.9809857 3.5972954 -3564.525 0 1685800 -3564.5251 -3564.5251 1.8496106 7.1100009 -2.1426438 0.58147475 -3564.5251 0 1685900 -3564.5251 -3564.5251 0.17555739 0.2089224 0.16233451 0.15541524 -3564.5251 0 1686000 -3564.5251 -3564.5251 0.069641808 -0.099452411 0.5341546 -0.22577676 -3564.5251 0 1686100 -3564.5251 -3564.5251 0.0026591051 0.0052112497 0.001383097 0.0013829686 -3564.5251 0 1686200 -3564.5251 -3564.5251 -3.8699559e-07 -3.3004878e-08 -3.4728625e-07 -7.8069564e-07 -3564.5251 0 1686300 -3564.5251 -3564.5251 4.7249057e-07 6.8937959e-07 4.9479594e-07 2.332962e-07 -3564.5251 0 1686343 -3564.5251 -3564.5251 2.0528986e-07 1.8357561e-07 1.1359469e-07 3.1869927e-07 -3564.5251 0 Loop time of 2.78211 on 1 procs for 934 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 = -3564.41629393 -3564.52505332 -3564.52505332 Force two-norm initial, final = 23.7008 4.28039e-10 Force max component initial, final = 22.2925 3.37363e-10 Final line search alpha, max atom move = 1 3.37363e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.982 | 1.982 | 1.982 | 0.0 | 71.24 Neigh | 0.46357 | 0.46357 | 0.46357 | 0.0 | 16.66 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 4.02 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.06 Other | | 0.2227 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1686343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686343 -3566.1104 -3566.1104 -7770.6737 3265.0956 -3775.9606 -22801.156 -3566.1104 0 1686400 -3566.233 -3566.233 -868.54184 -371.56042 -1777.0282 -457.03687 -3566.233 0 1686500 -3566.2372 -3566.2372 -167.94198 -256.57848 -179.19587 -68.05157 -3566.2372 0 1686600 -3566.2373 -3566.2373 -20.072326 -61.816567 -10.131242 11.730831 -3566.2373 0 1686700 -3566.2373 -3566.2373 -1.8675484 -0.74742248 -2.5797636 -2.275459 -3566.2373 0 1686800 -3566.2373 -3566.2373 -1.2003513 -0.8789134 -1.2841089 -1.4380317 -3566.2373 0 1686900 -3566.2373 -3566.2373 -0.26464768 0.3970361 -1.6054459 0.41446678 -3566.2373 0 1687000 -3566.2373 -3566.2373 -0.016669248 -0.26930782 0.26984264 -0.050542555 -3566.2373 0 1687100 -3566.2373 -3566.2373 -0.11973282 -0.13301262 -0.14088919 -0.085296644 -3566.2373 0 1687200 -3566.2373 -3566.2373 0.097460895 0.34074048 -0.034426827 -0.013930973 -3566.2373 0 1687300 -3566.2373 -3566.2373 0.2853875 0.29885795 0.21963266 0.33767187 -3566.2373 0 1687400 -3566.2373 -3566.2373 -0.40182563 -0.46958738 -0.47063633 -0.26525319 -3566.2373 0 1687500 -3566.2373 -3566.2373 -2.3998066e-05 2.9640124e-05 -2.7091506e-05 -7.4542816e-05 -3566.2373 0 1687600 -3566.2373 -3566.2373 2.6139621e-05 2.1847748e-05 2.3567226e-05 3.3003888e-05 -3566.2373 0 1687700 -3566.2373 -3566.2373 1.8526437e-08 -2.406672e-07 1.8585364e-07 1.1039287e-07 -3566.2373 0 1687800 -3566.2373 -3566.2373 -3.030229e-08 -1.4675978e-08 -4.1009274e-08 -3.522162e-08 -3566.2373 0 1687838 -3566.2373 -3566.2373 -4.0839305e-09 1.2639801e-08 3.3201422e-08 -5.8093014e-08 -3566.2373 0 Loop time of 3.6642 on 1 procs for 1495 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 = -3566.11037436 -3566.23728144 -3566.23728144 Force two-norm initial, final = 25.6723 7.73348e-11 Force max component initial, final = 24.1273 6.14751e-11 Final line search alpha, max atom move = 1 6.14751e-11 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6993 | 2.6993 | 2.6993 | 0.0 | 73.67 Neigh | 0.40169 | 0.40169 | 0.40169 | 0.0 | 10.96 Comm | 0.18093 | 0.18093 | 0.18093 | 0.0 | 4.94 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Modify | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.06 Other | | 0.3794 | | | 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: 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 = 273 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 : 1687838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687838 -3567.808 -3567.808 -7420.2468 3667.9545 -4047.486 -21881.209 -3567.808 0 1687900 -3567.9266 -3567.9266 -285.25332 -425.25165 -425.96566 -4.5426476 -3567.9266 0 1688000 -3567.9296 -3567.9296 39.243048 154.71997 39.337057 -76.327884 -3567.9296 0 1688100 -3567.9296 -3567.9296 -25.088734 -11.767227 -32.232882 -31.266092 -3567.9296 0 1688200 -3567.9296 -3567.9296 -31.420749 -57.373086 2.6483857 -39.537545 -3567.9296 0 1688300 -3567.9296 -3567.9296 -0.42323964 0.42856068 0.53177365 -2.2300533 -3567.9296 0 1688400 -3567.9296 -3567.9296 -0.096555975 -0.44323173 -1.0542485 1.2078123 -3567.9296 0 1688490 -3567.9296 -3567.9296 -0.15432017 -0.50703906 -0.39299945 0.437078 -3567.9296 0 Loop time of 1.53963 on 1 procs for 652 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 = -3567.80804888 -3567.92961773 -3567.92961773 Force two-norm initial, final = 24.8325 0.000957821 Force max component initial, final = 23.1455 0.000536071 Final line search alpha, max atom move = 1 0.000536071 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95268 | 0.95268 | 0.95268 | 0.0 | 61.88 Neigh | 0.32762 | 0.32762 | 0.32762 | 0.0 | 21.28 Comm | 0.074533 | 0.074533 | 0.074533 | 0.0 | 4.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.1837 | | | 11.93 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: 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 = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688490 -3569.275 -3569.275 -6411.3452 3695.7688 -4147.6523 -18782.152 -3569.275 0 1688500 -3569.346 -3569.346 -3113.5672 -2993.3016 -3587.1287 -2760.2713 -3569.346 0 1688600 -3569.363 -3569.363 383.54743 288.60701 396.2138 465.82148 -3569.363 0 1688700 -3569.3634 -3569.3634 -8.6033306 7.6146874 -62.32098 28.896301 -3569.3634 0 1688800 -3569.3634 -3569.3634 -6.7175182 1.5362738 -9.5958699 -12.092958 -3569.3634 0 1688900 -3569.3634 -3569.3634 0.57380628 -0.71783046 0.47486404 1.9643853 -3569.3634 0 1689000 -3569.3634 -3569.3634 0.68035188 1.1235011 0.6443261 0.2732284 -3569.3634 0 1689100 -3569.3634 -3569.3634 -0.030514391 -0.036967266 0.035690735 -0.09026664 -3569.3634 0 1689200 -3569.3634 -3569.3634 -0.00046569825 0.018067945 -0.015809694 -0.0036553463 -3569.3634 0 1689300 -3569.3634 -3569.3634 -9.8673259e-05 -9.0513575e-05 -7.3329547e-05 -0.00013217665 -3569.3634 0 1689349 -3569.3634 -3569.3634 2.6571948e-07 -9.2215171e-09 4.4992223e-07 3.5645773e-07 -3569.3634 0 Loop time of 2.36963 on 1 procs for 859 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 = -3569.27498842 -3569.36338523 -3569.36338523 Force two-norm initial, final = 21.5351 8.08241e-10 Force max component initial, final = 19.8607 4.75673e-10 Final line search alpha, max atom move = 1 4.75673e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 72.30 Neigh | 0.34397 | 0.34397 | 0.34397 | 0.0 | 14.52 Comm | 0.10238 | 0.10238 | 0.10238 | 0.0 | 4.32 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.06 Other | | 0.2083 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 226 Dangerous builds = 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 : 1689349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689349 -3570.1997 -3570.1997 -3835.6715 3754.8445 -3807.1298 -11454.729 -3570.1997 0 1689400 -3570.232 -3570.232 -589.44611 -835.07408 -1246.7064 313.44215 -3570.232 0 1689500 -3570.2332 -3570.2332 -12.935901 -0.32728608 -13.729274 -24.751143 -3570.2332 0 1689600 -3570.2332 -3570.2332 2.7338267 -2.2630772 9.4402209 1.0243364 -3570.2332 0 1689700 -3570.2332 -3570.2332 1.9334752 1.0477662 2.5537439 2.1989156 -3570.2332 0 1689800 -3570.2332 -3570.2332 4.6934058 3.7023418 12.542848 -2.1649723 -3570.2332 0 1689880 -3570.2332 -3570.2332 0.025784464 0.39688806 -1.338802 1.0192673 -3570.2332 0 Loop time of 1.99106 on 1 procs for 531 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 = -3570.19967378 -3570.23319586 -3570.23319586 Force two-norm initial, final = 13.8606 0.00214284 Force max component initial, final = 12.109 0.0014152 Final line search alpha, max atom move = 1 0.0014152 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3462 | 1.3462 | 1.3462 | 0.0 | 67.61 Neigh | 0.38783 | 0.38783 | 0.38783 | 0.0 | 19.48 Comm | 0.074363 | 0.074363 | 0.074363 | 0.0 | 3.73 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.05 Other | | 0.1816 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 228 Dangerous builds = 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 : 1689880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689880 -3570.2628 -3570.2628 -125.64712 3386.705 -3123.5961 -640.05028 -3570.2628 0 1689900 -3570.2632 -3570.2632 -54.277668 -144.09482 -5.6799639 -13.058221 -3570.2632 0 1690000 -3570.2632 -3570.2632 29.232656 42.529414 20.47433 24.694223 -3570.2632 0 1690100 -3570.2632 -3570.2632 -0.62951213 -0.39034108 -1.2562473 -0.24194803 -3570.2632 0 1690153 -3570.2632 -3570.2632 0.61532279 1.6519288 0.043061747 0.15097777 -3570.2632 0 Loop time of 1.03104 on 1 procs for 273 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 = -3570.2628088 -3570.26323884 -3570.26323884 Force two-norm initial, final = 4.92054 0.00180119 Force max component initial, final = 3.57958 0.00174582 Final line search alpha, max atom move = 1 0.00174582 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74683 | 0.74683 | 0.74683 | 0.0 | 72.43 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 18.72 Comm | 0.025633 | 0.025633 | 0.025633 | 0.0 | 2.49 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.06498 | | | 6.30 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 = 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 : 1690153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690153 -3569.3244 -3569.3244 4436.3351 2781.9294 -1963.2667 12490.343 -3569.3244 0 1690200 -3569.3579 -3569.3579 891.52167 -106.19536 1114.7241 1666.0363 -3569.3579 0 1690300 -3569.3598 -3569.3598 -57.643885 40.871047 8.5856746 -222.38838 -3569.3598 0 1690400 -3569.3598 -3569.3598 4.4184218 10.367299 -1.6354207 4.5233869 -3569.3598 0 1690500 -3569.3598 -3569.3598 -0.85816807 -0.25892973 -3.562507 1.2469325 -3569.3598 0 1690600 -3569.3598 -3569.3598 0.62518237 -0.57177364 1.8311459 0.6161748 -3569.3598 0 1690700 -3569.3598 -3569.3598 0.0042483362 0.038995454 -0.065115449 0.038865003 -3569.3598 0 1690800 -3569.3598 -3569.3598 -0.0046030285 0.054272474 -0.025619332 -0.042462227 -3569.3598 0 1690900 -3569.3598 -3569.3598 -0.0015912529 -0.003046901 -0.0009584102 -0.00076844761 -3569.3598 0 1691000 -3569.3598 -3569.3598 -1.0225045e-05 -2.6163231e-05 -3.0760202e-05 2.6248297e-05 -3569.3598 0 1691100 -3569.3598 -3569.3598 -1.8365851e-05 -9.373711e-06 -5.4393674e-06 -4.0284476e-05 -3569.3598 0 1691197 -3569.3598 -3569.3598 -8.3553476e-08 -8.8549626e-08 -3.004919e-08 -1.3206161e-07 -3569.3598 0 Loop time of 2.89031 on 1 procs for 1044 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 = -3569.32442426 -3569.35978615 -3569.35978615 Force two-norm initial, final = 14.2547 1.95263e-10 Force max component initial, final = 13.2016 1.39576e-10 Final line search alpha, max atom move = 1 1.39576e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1154 | 2.1154 | 2.1154 | 0.0 | 73.19 Neigh | 0.40098 | 0.40098 | 0.40098 | 0.0 | 13.87 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 4.49 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.01 Modify | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.06 Other | | 0.2421 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 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 : 1691197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691197 -3567.5442 -3567.5442 8502.8142 1715.4394 -626.98751 24419.991 -3567.5442 0 1691200 -3567.5619 -3567.5619 10826.752 4762.1559 4219.2648 23498.837 -3567.5619 0 1691300 -3567.6731 -3567.6731 -208.87374 -595.72955 86.868702 -117.76037 -3567.6731 0 1691400 -3567.6734 -3567.6734 67.595322 89.360715 -31.107199 144.53245 -3567.6734 0 1691500 -3567.6735 -3567.6735 -13.772867 -38.579543 -17.03289 14.293832 -3567.6735 0 1691600 -3567.6735 -3567.6735 -4.0295862 -7.2693209 -1.2283578 -3.5910797 -3567.6735 0 1691700 -3567.6735 -3567.6735 -0.56403412 -0.13535581 -0.092105855 -1.4646407 -3567.6735 0 1691800 -3567.6735 -3567.6735 0.036022345 -0.11074528 0.58066402 -0.36185171 -3567.6735 0 1691900 -3567.6735 -3567.6735 0.0032481952 -0.00099164188 -0.00076810846 0.011504336 -3567.6735 0 1691903 -3567.6735 -3567.6735 0.0084165973 0.010093706 0.0072922461 0.0078638394 -3567.6735 0 Loop time of 2.01747 on 1 procs for 706 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 = -3567.54424803 -3567.67346707 -3567.67346707 Force two-norm initial, final = 27.0471 1.80693e-05 Force max component initial, final = 25.815 1.06746e-05 Final line search alpha, max atom move = 1 1.06746e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 68.87 Neigh | 0.36044 | 0.36044 | 0.36044 | 0.0 | 17.87 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 4.96 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.07 Other | | 0.1659 | | | 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: 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 = 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 : 1691903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691903 -3565.2887 -3565.2887 11210.39 326.98342 388.34281 32915.843 -3565.2887 0 1692000 -3565.5099 -3565.5099 -1225.2667 -2375.0237 -2493.9747 1193.1982 -3565.5099 0 1692100 -3565.5112 -3565.5112 -48.635835 -68.199729 -15.027341 -62.680436 -3565.5112 0 1692200 -3565.5112 -3565.5112 -32.911257 -2.8858237 -83.069522 -12.778425 -3565.5112 0 1692300 -3565.5112 -3565.5112 -4.044986 -5.070099 -0.94942091 -6.1154382 -3565.5112 0 1692400 -3565.5113 -3565.5113 -0.6718071 -0.0022238009 -2.2660342 0.25283674 -3565.5113 0 1692500 -3565.5113 -3565.5113 0.046103582 -0.074356879 0.089112178 0.12355545 -3565.5113 0 1692600 -3565.5113 -3565.5113 0.081273943 0.16972249 -0.21404599 0.28814533 -3565.5113 0 1692700 -3565.5113 -3565.5113 -7.68172e-05 -8.8492749e-06 -0.00018961831 -3.198402e-05 -3565.5113 0 1692800 -3565.5113 -3565.5113 1.7705425e-06 1.1711879e-06 2.1726576e-06 1.9677819e-06 -3565.5113 0 1692900 -3565.5113 -3565.5113 -4.634092e-07 -6.1729621e-07 -2.3027426e-07 -5.4265712e-07 -3565.5113 0 1692948 -3565.5113 -3565.5113 -3.212083e-09 -3.6218496e-08 1.5779267e-10 2.6424454e-08 -3565.5113 0 Loop time of 2.45259 on 1 procs for 1045 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 = -3565.28865921 -3565.51125023 -3565.51125023 Force two-norm initial, final = 36.336 8.27914e-11 Force max component initial, final = 34.8076 3.83217e-11 Final line search alpha, max atom move = 1 3.83217e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6792 | 1.6792 | 1.6792 | 0.0 | 68.47 Neigh | 0.48228 | 0.48228 | 0.48228 | 0.0 | 19.66 Comm | 0.092137 | 0.092137 | 0.092137 | 0.0 | 3.76 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.07 Other | | 0.1968 | | | 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: 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 = 298 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 : 1692948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692948 -3562.9118 -3562.9118 12246.444 -794.36282 965.36135 36568.335 -3562.9118 0 1693000 -3563.1688 -3563.1688 -2064.1372 548.26512 -3924.2621 -2816.4145 -3563.1688 0 1693100 -3563.1788 -3563.1788 135.74602 284.85884 299.08382 -176.70459 -3563.1788 0 1693200 -3563.1789 -3563.1789 31.811754 130.15326 -37.41705 2.6990518 -3563.1789 0 1693300 -3563.1789 -3563.1789 -6.5583562 -16.396058 -2.2387355 -1.040275 -3563.1789 0 1693400 -3563.1789 -3563.1789 0.17541956 -0.15962083 0.22502366 0.46085586 -3563.1789 0 1693500 -3563.1789 -3563.1789 0.23042561 0.42944261 0.19353997 0.068294249 -3563.1789 0 1693600 -3563.1789 -3563.1789 0.19778629 0.45427576 -0.075986175 0.2150693 -3563.1789 0 1693700 -3563.1789 -3563.1789 0.0012556339 0.048107284 -0.012799842 -0.03154054 -3563.1789 0 1693732 -3563.1789 -3563.1789 -0.024432748 -0.21021368 0.064406344 0.072509092 -3563.1789 0 Loop time of 2.00208 on 1 procs for 784 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 = -3562.91177031 -3563.17892809 -3563.17892809 Force two-norm initial, final = 40.3779 0.00024884 Force max component initial, final = 38.6873 0.000222532 Final line search alpha, max atom move = 1 0.000222532 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 66.96 Neigh | 0.39315 | 0.39315 | 0.39315 | 0.0 | 19.64 Comm | 0.072938 | 0.072938 | 0.072938 | 0.0 | 3.64 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.02 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.07 Other | | 0.1936 | | | 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: 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 = 252 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693732 -3560.6323 -3560.6323 12182.694 -1465.6185 1239.6537 36774.048 -3560.6323 0 1693800 -3560.8905 -3560.8905 815.74738 151.70225 793.31009 1502.2298 -3560.8905 0 1693900 -3560.8966 -3560.8966 34.244005 -109.77831 142.52833 69.981996 -3560.8966 0 1694000 -3560.8966 -3560.8966 -84.081432 64.175514 -123.30419 -193.11562 -3560.8966 0 1694100 -3560.8967 -3560.8967 -13.013876 -13.568107 -5.7766621 -19.696857 -3560.8967 0 1694200 -3560.8967 -3560.8967 -2.5361271 0.80591019 -5.6621131 -2.7521784 -3560.8967 0 1694300 -3560.8967 -3560.8967 -5.0293462 -0.78514454 -5.2959641 -9.0069299 -3560.8967 0 1694400 -3560.8967 -3560.8967 -0.30941856 -0.40251003 0.36137662 -0.88712227 -3560.8967 0 1694500 -3560.8967 -3560.8967 -0.0011787876 -0.0032749326 0.033588005 -0.033849435 -3560.8967 0 1694600 -3560.8967 -3560.8967 -5.7877872e-06 -3.0249875e-06 8.5605711e-06 -2.2898945e-05 -3560.8967 0 1694681 -3560.8967 -3560.8967 2.8555842e-05 9.1042517e-06 6.4116803e-05 1.2446473e-05 -3560.8967 0 Loop time of 2.45717 on 1 procs for 949 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 = -3560.6323272 -3560.89665526 -3560.89665526 Force two-norm initial, final = 40.6057 7.01525e-08 Force max component initial, final = 38.924 6.78955e-08 Final line search alpha, max atom move = 1 6.78955e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 67.20 Neigh | 0.468 | 0.468 | 0.468 | 0.0 | 19.05 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 4.07 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.06 Other | | 0.236 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 321 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 : 1694681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694681 -3558.5674 -3558.5674 11301.998 -1912.8786 1339.9618 34478.911 -3558.5674 0 1694700 -3558.7689 -3558.7689 1207.5712 1793.9071 1549.2008 279.60567 -3558.7689 0 1694800 -3558.7976 -3558.7976 -368.68956 -965.73855 209.60789 -349.93802 -3558.7976 0 1694900 -3558.7983 -3558.7983 -35.311227 -52.285184 -41.445231 -12.203267 -3558.7983 0 1695000 -3558.7984 -3558.7984 -50.427276 -49.624784 -72.044455 -29.612589 -3558.7984 0 1695100 -3558.7984 -3558.7984 -18.823073 -42.045438 9.2010312 -23.624811 -3558.7984 0 1695200 -3558.7984 -3558.7984 9.4899929 0.32282415 14.87725 13.269905 -3558.7984 0 1695300 -3558.7984 -3558.7984 -1.5514681 -2.4039118 -1.760024 -0.49046849 -3558.7984 0 1695400 -3558.7984 -3558.7984 0.27714349 0.030531425 0.94440972 -0.14351066 -3558.7984 0 1695473 -3558.7984 -3558.7984 0.0063681941 0.0093097673 0.037488802 -0.027693987 -3558.7984 0 Loop time of 2.24256 on 1 procs for 792 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 = -3558.56741863 -3558.79840056 -3558.79840056 Force two-norm initial, final = 38.0817 5.2959e-05 Force max component initial, final = 36.5131 3.97178e-05 Final line search alpha, max atom move = 1 3.97178e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3689 | 1.3689 | 1.3689 | 0.0 | 61.04 Neigh | 0.52029 | 0.52029 | 0.52029 | 0.0 | 23.20 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 4.68 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.07 Other | | 0.2464 | | | 10.99 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: 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 = 354 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695473 -3556.7734 -3556.7734 10015.166 -2081.6143 1183.719 30943.393 -3556.7734 0 1695500 -3556.9452 -3556.9452 -150.00346 394.34815 1488.372 -2332.7306 -3556.9452 0 1695600 -3556.9567 -3556.9567 -104.14174 -432.4993 -140.8554 260.92949 -3556.9567 0 1695700 -3556.9573 -3556.9573 -61.945451 -61.012298 -143.91146 19.087405 -3556.9573 0 1695800 -3556.9574 -3556.9574 -17.015501 83.544431 -22.193894 -112.39704 -3556.9574 0 1695900 -3556.9574 -3556.9574 -0.56978861 2.911279 -4.3513598 -0.26928503 -3556.9574 0 1696000 -3556.9574 -3556.9574 -0.2273591 -1.8747261 0.081490077 1.1111587 -3556.9574 0 1696100 -3556.9574 -3556.9574 -0.22666867 -0.39416932 -0.337661 0.051824309 -3556.9574 0 1696200 -3556.9574 -3556.9574 0.0054337101 -0.03710479 0.044173497 0.0092324225 -3556.9574 0 1696277 -3556.9574 -3556.9574 -0.0020812113 0.011261514 0.0051830024 -0.02268815 -3556.9574 0 Loop time of 2.02021 on 1 procs for 804 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 = -3556.77343004 -3556.95739341 -3556.95739341 Force two-norm initial, final = 34.1653 3.55032e-05 Force max component initial, final = 32.7851 2.4038e-05 Final line search alpha, max atom move = 1 2.4038e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2972 | 1.2972 | 1.2972 | 0.0 | 64.21 Neigh | 0.45815 | 0.45815 | 0.45815 | 0.0 | 22.68 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 5.04 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.07 Other | | 0.1611 | | | 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: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 345 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 : 1696277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696277 -3555.2639 -3555.2639 8331.2965 -2214.5176 1049.7185 26158.689 -3555.2639 0 1696300 -3555.3839 -3555.3839 -348.5508 -280.5628 -350.11697 -414.97264 -3555.3839 0 1696400 -3555.3976 -3555.3976 -6.4671299 58.042955 -73.632082 -3.812262 -3555.3976 0 1696500 -3555.3981 -3555.3981 -18.353511 -3.738488 -5.6159227 -45.706123 -3555.3981 0 1696600 -3555.3981 -3555.3981 -2.8980553 1.5970374 -7.6908364 -2.6003669 -3555.3981 0 1696700 -3555.3981 -3555.3981 -0.008190686 -0.049360452 -0.0476981 0.072486495 -3555.3981 0 1696800 -3555.3981 -3555.3981 -0.037528161 0.033838889 -0.038283088 -0.10814028 -3555.3981 0 1696900 -3555.3981 -3555.3981 -0.015873055 0.0094451719 -0.03282167 -0.024242667 -3555.3981 0 1697000 -3555.3981 -3555.3981 0.0014090134 -0.035983784 0.048408846 -0.0081980217 -3555.3981 0 1697100 -3555.3981 -3555.3981 0.00014717124 0.00017454503 0.00013604671 0.00013092196 -3555.3981 0 1697193 -3555.3981 -3555.3981 5.491956e-07 1.1923378e-06 6.1269148e-07 -1.5744254e-07 -3555.3981 0 Loop time of 2.94789 on 1 procs for 916 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 = -3555.26392478 -3555.39813627 -3555.39813627 Force two-norm initial, final = 28.9315 1.43381e-09 Force max component initial, final = 27.7281 1.26443e-09 Final line search alpha, max atom move = 1 1.26443e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1823 | 2.1823 | 2.1823 | 0.0 | 74.03 Neigh | 0.31361 | 0.31361 | 0.31361 | 0.0 | 10.64 Comm | 0.095924 | 0.095924 | 0.095924 | 0.0 | 3.25 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.06 Other | | 0.354 | | | 12.01 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: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697193 -3554.0338 -3554.0338 6799.3009 -1992.2969 930.42308 21459.776 -3554.0338 0 1697200 -3554.0938 -3554.0938 1698.3487 1370.0246 862.9978 2862.0236 -3554.0938 0 1697300 -3554.1245 -3554.1245 -114.30241 -31.873372 158.79044 -469.82429 -3554.1245 0 1697400 -3554.1249 -3554.1249 -92.88603 -120.25073 -105.65923 -52.748127 -3554.1249 0 1697500 -3554.1249 -3554.1249 5.0532373 -5.8240142 10.655447 10.328279 -3554.1249 0 1697600 -3554.1249 -3554.1249 -1.3002222 0.23026712 -3.4589645 -0.67196915 -3554.1249 0 1697700 -3554.1249 -3554.1249 -0.1119468 -0.23236474 0.37830481 -0.48178049 -3554.1249 0 1697800 -3554.1249 -3554.1249 0.19750692 0.26281983 0.45165352 -0.12195261 -3554.1249 0 1697900 -3554.1249 -3554.1249 -0.033407446 -0.14581461 -0.020339022 0.065931289 -3554.1249 0 1698000 -3554.1249 -3554.1249 -0.068693615 -0.063503978 -0.056082088 -0.086494778 -3554.1249 0 1698100 -3554.1249 -3554.1249 -0.00034189957 0.0003944172 -9.0898044e-05 -0.0013292179 -3554.1249 0 1698200 -3554.1249 -3554.1249 -0.00010778519 -0.00010136165 -0.00021069207 -1.1301852e-05 -3554.1249 0 1698300 -3554.1249 -3554.1249 -7.8084128e-06 8.591297e-06 8.2365978e-06 -4.0253133e-05 -3554.1249 0 1698384 -3554.1249 -3554.1249 9.3218429e-08 1.2520057e-07 7.5014606e-08 7.9440112e-08 -3554.1249 0 Loop time of 2.4187 on 1 procs for 1191 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 = -3554.03376918 -3554.12493891 -3554.12493891 Force two-norm initial, final = 23.7472 2.66395e-10 Force max component initial, final = 22.7561 1.32812e-10 Final line search alpha, max atom move = 1 1.32812e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7976 | 1.7976 | 1.7976 | 0.0 | 74.32 Neigh | 0.29575 | 0.29575 | 0.29575 | 0.0 | 12.23 Comm | 0.10136 | 0.10136 | 0.10136 | 0.0 | 4.19 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.02 Modify | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 0.08 Other | | 0.2215 | | | 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: 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 = 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 : 1698384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698384 -3553.0765 -3553.0765 5342.9349 -1506.8078 698.56763 16837.045 -3553.0765 0 1698400 -3553.1247 -3553.1247 3373.6036 7501.7053 1309.0593 1310.0463 -3553.1247 0 1698500 -3553.1328 -3553.1328 183.33235 45.09678 311.75156 193.14872 -3553.1328 0 1698600 -3553.1329 -3553.1329 4.3043183 7.6317182 1.2422818 4.0389549 -3553.1329 0 1698700 -3553.1329 -3553.1329 0.59742369 -6.0207813 7.2463529 0.56669951 -3553.1329 0 1698765 -3553.1329 -3553.1329 0.011715502 -0.1562628 -0.045174732 0.23658404 -3553.1329 0 Loop time of 1.43381 on 1 procs for 381 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 = -3553.07646985 -3553.13287953 -3553.13287953 Force two-norm initial, final = 18.6139 0.000327301 Force max component initial, final = 17.8599 0.000250958 Final line search alpha, max atom move = 1 0.000250958 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88575 | 0.88575 | 0.88575 | 0.0 | 61.78 Neigh | 0.40381 | 0.40381 | 0.40381 | 0.0 | 28.16 Comm | 0.044385 | 0.044385 | 0.044385 | 0.0 | 3.10 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.09902 | | | 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: 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 = 195 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 : 1698765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698765 -3552.3857 -3552.3857 3737.7257 -1340.9556 447.82133 12106.311 -3552.3857 0 1698800 -3552.4133 -3552.4133 56.358065 -245.67644 -874.26683 1289.0175 -3552.4133 0 1698900 -3552.4153 -3552.4153 -19.897619 -227.47547 319.38219 -151.59957 -3552.4153 0 1699000 -3552.4154 -3552.4154 -1.0869734 12.302856 -21.709628 6.1458524 -3552.4154 0 1699100 -3552.4154 -3552.4154 -2.748496 -4.2731771 -3.2839283 -0.6883825 -3552.4154 0 1699200 -3552.4154 -3552.4154 1.2915087 0.97273135 -1.4875408 4.3893355 -3552.4154 0 1699300 -3552.4154 -3552.4154 -0.27150451 -0.66417764 -0.33610026 0.18576438 -3552.4154 0 1699400 -3552.4154 -3552.4154 -0.070759328 0.026885716 0.40638752 -0.64555122 -3552.4154 0 1699500 -3552.4154 -3552.4154 -6.1009904e-05 -0.0041762712 0.0026938277 0.0012994138 -3552.4154 0 1699600 -3552.4154 -3552.4154 -2.7214438e-06 2.9179867e-05 -1.7612981e-05 -1.9731218e-05 -3552.4154 0 1699700 -3552.4154 -3552.4154 5.7322598e-07 2.0764802e-06 7.1898093e-07 -1.0757832e-06 -3552.4154 0 1699755 -3552.4154 -3552.4154 4.1549816e-08 1.0205188e-07 1.792033e-07 -1.5660573e-07 -3552.4154 0 Loop time of 2.61961 on 1 procs for 990 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 = -3552.38574484 -3552.41539482 -3552.41539482 Force two-norm initial, final = 13.4076 3.72022e-10 Force max component initial, final = 12.8452 1.90173e-10 Final line search alpha, max atom move = 1 1.90173e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8074 | 1.8074 | 1.8074 | 0.0 | 68.99 Neigh | 0.47699 | 0.47699 | 0.47699 | 0.0 | 18.21 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 5.05 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.06 Other | | 0.201 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59450 ave 59450 max 59450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59450 Ave neighs/atom = 512.5 Neighbor list builds = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699755 -3551.953 -3551.953 2351.7348 -839.32183 310.40712 7584.1191 -3551.953 0 1699800 -3551.964 -3551.964 -37.493099 -520.01481 643.24508 -235.70957 -3551.964 0 1699900 -3551.9647 -3551.9647 -4.0344011 -3.799464 -3.8428124 -4.4609268 -3551.9647 0 1700000 -3551.9647 -3551.9647 7.7424141 -13.900307 53.062917 -15.935368 -3551.9647 0 1700100 -3551.9647 -3551.9647 -0.09285627 -1.294924 0.59052407 0.42583111 -3551.9647 0 1700200 -3551.9647 -3551.9647 -0.049435825 -0.13682106 0.18030624 -0.19179265 -3551.9647 0 1700300 -3551.9647 -3551.9647 -0.0019466197 -2.1487588e-05 0.013094753 -0.018913125 -3551.9647 0 1700400 -3551.9647 -3551.9647 -1.7609488e-05 -3.1708966e-05 6.7358396e-06 -2.7855337e-05 -3551.9647 0 1700500 -3551.9647 -3551.9647 -9.4553298e-06 -9.4688847e-06 -9.8460967e-06 -9.051008e-06 -3551.9647 0 1700581 -3551.9647 -3551.9647 5.2765565e-08 -6.2137982e-07 2.9690654e-07 4.8276997e-07 -3551.9647 0 Loop time of 1.81015 on 1 procs for 826 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 = -3551.95295362 -3551.96473492 -3551.96473492 Force two-norm initial, final = 8.39794 9.43418e-10 Force max component initial, final = 8.04851 6.59516e-10 Final line search alpha, max atom move = 1 6.59516e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 74.36 Neigh | 0.20078 | 0.20078 | 0.20078 | 0.0 | 11.09 Comm | 0.080905 | 0.080905 | 0.080905 | 0.0 | 4.47 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.08 Other | | 0.1808 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 168 Dangerous builds = 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 : 1700581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700581 -3551.7744 -3551.7744 1150.2435 -58.924064 190.77112 3318.8834 -3551.7744 0 1700600 -3551.7762 -3551.7762 -700.78853 -719.12119 -1245.5726 -137.67182 -3551.7762 0 1700700 -3551.7765 -3551.7765 23.635088 44.524627 -3.6907413 30.07138 -3551.7765 0 1700800 -3551.7765 -3551.7765 -1.1159414 -2.4335897 -1.4875111 0.57327671 -3551.7765 0 1700900 -3551.7765 -3551.7765 -0.097350576 0.12932558 -1.0860519 0.66467456 -3551.7765 0 1701000 -3551.7765 -3551.7765 0.3751403 0.99209654 -0.2258819 0.35920627 -3551.7765 0 1701100 -3551.7765 -3551.7765 0.27447561 -0.20967164 0.4214926 0.61160587 -3551.7765 0 1701200 -3551.7765 -3551.7765 0.093214957 0.24760184 0.031492968 0.00055005992 -3551.7765 0 1701300 -3551.7765 -3551.7765 -0.02199955 -0.027022764 -0.01666864 -0.022307246 -3551.7765 0 1701400 -3551.7765 -3551.7765 -0.00014250622 9.1492533e-05 2.2688639e-05 -0.00054169983 -3551.7765 0 1701500 -3551.7765 -3551.7765 -7.2589724e-08 7.6291054e-07 -1.3723314e-06 3.9165167e-07 -3551.7765 0 1701511 -3551.7765 -3551.7765 7.7744525e-07 1.3470869e-06 3.3748096e-07 6.4776785e-07 -3551.7765 0 Loop time of 2.0725 on 1 procs for 930 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 = -3551.77436068 -3551.77653087 -3551.77653087 Force two-norm initial, final = 3.6475 1.7038e-09 Force max component initial, final = 3.52253 1.42983e-09 Final line search alpha, max atom move = 1 1.42983e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5634 | 1.5634 | 1.5634 | 0.0 | 75.43 Neigh | 0.18868 | 0.18868 | 0.18868 | 0.0 | 9.10 Comm | 0.095894 | 0.095894 | 0.095894 | 0.0 | 4.63 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.02 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.08 Other | | 0.2225 | | | 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: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 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 : 1701511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701511 -3551.848 -3551.848 -417.72777 67.766141 -74.126848 -1246.8226 -3551.848 0 1701600 -3551.8483 -3551.8483 11.934117 15.89341 1.7111954 18.197747 -3551.8483 0 1701700 -3551.8483 -3551.8483 3.6731238 1.2352249 8.3831131 1.4010335 -3551.8483 0 1701800 -3551.8483 -3551.8483 -0.28927857 0.052631085 -0.42821589 -0.49225091 -3551.8483 0 1701900 -3551.8483 -3551.8483 -0.19093057 -0.22346159 -0.11282802 -0.23650212 -3551.8483 0 1702000 -3551.8483 -3551.8483 -0.1823982 -0.04338335 -0.26770695 -0.23610431 -3551.8483 0 1702100 -3551.8483 -3551.8483 0.00025255256 -0.0031269946 -0.0067684581 0.01065311 -3551.8483 0 1702175 -3551.8483 -3551.8483 0.00027679916 0.0001832308 0.00025318022 0.00039398647 -3551.8483 0 Loop time of 2.37113 on 1 procs for 664 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 = -3551.84800796 -3551.84830504 -3551.84830504 Force two-norm initial, final = 1.36942 8.04763e-07 Force max component initial, final = 1.32341 4.18186e-07 Final line search alpha, max atom move = 1 4.18186e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 52.73 Neigh | 0.088915 | 0.088915 | 0.088915 | 0.0 | 3.75 Comm | 0.1128 | 0.1128 | 0.1128 | 0.0 | 4.76 Output | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Modify | 0.0024984 | 0.0024984 | 0.0024984 | 0.0 | 0.11 Other | | 0.916 | | | 38.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702175 -3552.1743 -3552.1743 -1625.1049 596.63707 -157.86394 -5314.0878 -3552.1743 0 1702200 -3552.1799 -3552.1799 137.98812 180.30806 -545.21805 778.87434 -3552.1799 0 1702300 -3552.1804 -3552.1804 -12.087905 -23.113917 31.586704 -44.736501 -3552.1804 0 1702400 -3552.1804 -3552.1804 -6.6943975 -2.9718266 -11.138376 -5.9729902 -3552.1804 0 1702500 -3552.1804 -3552.1804 -0.38597359 -0.9111432 -0.7900725 0.54329491 -3552.1804 0 1702600 -3552.1804 -3552.1804 -1.8930486 -0.97780595 -3.4899445 -1.2113953 -3552.1804 0 1702700 -3552.1804 -3552.1804 -0.6334078 0.09451498 -1.0392813 -0.95545706 -3552.1804 0 1702800 -3552.1804 -3552.1804 -0.14747684 -0.040501514 -0.68743109 0.28550209 -3552.1804 0 1702900 -3552.1804 -3552.1804 -0.052850295 -0.0071427423 -0.077720914 -0.073687227 -3552.1804 0 1703000 -3552.1804 -3552.1804 -0.00081625677 -0.0056779258 0.013312129 -0.010082973 -3552.1804 0 1703100 -3552.1804 -3552.1804 0.016141623 0.013743723 0.01944499 0.015236156 -3552.1804 0 1703200 -3552.1804 -3552.1804 0.0026055543 0.001151615 0.0047939938 0.001871054 -3552.1804 0 1703300 -3552.1804 -3552.1804 -3.974416e-08 -1.6058462e-07 5.3877883e-08 -1.2525746e-08 -3552.1804 0 1703314 -3552.1804 -3552.1804 -3.3944669e-07 -1.3524927e-08 -5.8573822e-07 -4.1907693e-07 -3552.1804 0 Loop time of 2.14791 on 1 procs for 1139 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 = -3552.17432062 -3552.18044957 -3552.18044957 Force two-norm initial, final = 5.88411 8.0967e-10 Force max component initial, final = 5.64037 6.21652e-10 Final line search alpha, max atom move = 1 6.21652e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6265 | 1.6265 | 1.6265 | 0.0 | 75.72 Neigh | 0.21733 | 0.21733 | 0.21733 | 0.0 | 10.12 Comm | 0.088382 | 0.088382 | 0.088382 | 0.0 | 4.11 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.08 Other | | 0.2136 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 1703314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703314 -3552.7565 -3552.7565 -2915.4313 1033.4978 -349.57239 -9430.2194 -3552.7565 0 1703400 -3552.7756 -3552.7756 -61.285263 -57.828774 -66.832048 -59.194969 -3552.7756 0 1703500 -3552.7761 -3552.7761 -1.8640629 -8.5842652 -2.714037 5.7061135 -3552.7761 0 1703600 -3552.7761 -3552.7761 -1.2500389 -1.6824623 -1.5189506 -0.54870376 -3552.7761 0 1703700 -3552.7761 -3552.7761 -0.4493924 -0.38146096 -0.49926635 -0.46744989 -3552.7761 0 1703796 -3552.7761 -3552.7761 0.24476121 0.26090675 0.32886563 0.14451125 -3552.7761 0 Loop time of 1.16115 on 1 procs for 482 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 = -3552.75651419 -3552.77609018 -3552.77609018 Force two-norm initial, final = 10.4387 0.000517745 Force max component initial, final = 10.0084 0.000348977 Final line search alpha, max atom move = 1 0.000348977 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69862 | 0.69862 | 0.69862 | 0.0 | 60.17 Neigh | 0.31127 | 0.31127 | 0.31127 | 0.0 | 26.81 Comm | 0.054598 | 0.054598 | 0.054598 | 0.0 | 4.70 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.0956 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 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 : 1703796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703796 -3553.6008 -3553.6008 -4267.8904 1181.6474 -551.36218 -13433.957 -3553.6008 0 1703800 -3553.6234 -3553.6234 4288.7967 6880.8572 10926.461 -4940.9281 -3553.6234 0 1703900 -3553.6409 -3553.6409 200.93466 588.19399 878.88957 -864.27959 -3553.6409 0 1704000 -3553.6413 -3553.6413 -11.923936 -6.408252 -16.434321 -12.929235 -3553.6413 0 1704100 -3553.6413 -3553.6413 -20.494753 -12.461719 -38.087989 -10.934551 -3553.6413 0 1704200 -3553.6413 -3553.6413 6.2800883 -9.1720729 24.505967 3.5063713 -3553.6413 0 1704300 -3553.6413 -3553.6413 -4.6401292 -5.1765133 -1.1038862 -7.6399881 -3553.6413 0 1704400 -3553.6413 -3553.6413 0.66099759 0.25140262 0.3780789 1.3535112 -3553.6413 0 1704500 -3553.6413 -3553.6413 0.0055894236 -0.073827297 0.19729877 -0.1067032 -3553.6413 0 1704600 -3553.6413 -3553.6413 0.00015297493 0.00010783519 0.00038352293 -3.2433328e-05 -3553.6413 0 1704700 -3553.6413 -3553.6413 0.00019652993 0.00010456473 0.00028288427 0.00020214079 -3553.6413 0 1704800 -3553.6413 -3553.6413 -6.0900688e-08 -4.2113707e-08 -3.2221358e-07 1.8162523e-07 -3553.6413 0 1704826 -3553.6413 -3553.6413 -3.8180093e-07 -1.9187475e-07 -6.9419938e-07 -2.5932866e-07 -3553.6413 0 Loop time of 2.05014 on 1 procs for 1030 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 = -3553.60079235 -3553.64134767 -3553.64134767 Force two-norm initial, final = 14.8456 9.99511e-10 Force max component initial, final = 14.2553 7.36488e-10 Final line search alpha, max atom move = 1 7.36488e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4256 | 1.4256 | 1.4256 | 0.0 | 69.54 Neigh | 0.34515 | 0.34515 | 0.34515 | 0.0 | 16.84 Comm | 0.088355 | 0.088355 | 0.088355 | 0.0 | 4.31 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.08 Other | | 0.189 | | | 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: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 276 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 : 1704826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704826 -3554.7154 -3554.7154 -5493.5126 1516.0914 -696.79056 -17299.839 -3554.7154 0 1704900 -3554.7829 -3554.7829 29.374548 1.699949 143.59503 -57.171332 -3554.7829 0 1705000 -3554.7839 -3554.7839 41.593857 -44.399491 -25.80408 194.98514 -3554.7839 0 1705100 -3554.7841 -3554.7841 -14.239382 -33.421163 -7.8875523 -1.409432 -3554.7841 0 1705200 -3554.7841 -3554.7841 -2.1495756 1.025667 -3.3988335 -4.0755605 -3554.7841 0 1705300 -3554.7841 -3554.7841 -5.7695604 -14.681538 -0.23958503 -2.3875579 -3554.7841 0 1705400 -3554.7841 -3554.7841 0.14274665 0.15545989 0.21298178 0.059798281 -3554.7841 0 1705500 -3554.7841 -3554.7841 -0.0022585583 -0.013773744 -0.0037634364 0.010761505 -3554.7841 0 1705600 -3554.7841 -3554.7841 -3.2587395e-05 -3.0102695e-05 -3.440053e-05 -3.325896e-05 -3554.7841 0 1705700 -3554.7841 -3554.7841 -7.1528224e-07 -3.4818488e-06 8.2372933e-07 5.1227278e-07 -3554.7841 0 1705715 -3554.7841 -3554.7841 1.8751916e-07 2.9304352e-07 4.6604044e-07 -1.9652648e-07 -3554.7841 0 Loop time of 2.17933 on 1 procs for 889 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 = -3554.71535689 -3554.78406817 -3554.78406817 Force two-norm initial, final = 19.12 7.33824e-10 Force max component initial, final = 18.3533 4.94287e-10 Final line search alpha, max atom move = 1 4.94287e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 66.71 Neigh | 0.3866 | 0.3866 | 0.3866 | 0.0 | 17.74 Comm | 0.096077 | 0.096077 | 0.096077 | 0.0 | 4.41 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.07 Other | | 0.241 | | | 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: 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 = 304 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705715 -3556.1069 -3556.1069 -6743.0204 1679.8714 -901.5421 -21007.391 -3556.1069 0 1705800 -3556.2095 -3556.2095 -116.76198 -75.009384 -579.90239 304.62582 -3556.2095 0 1705900 -3556.2105 -3556.2105 5.1017766 4.9808051 11.982666 -1.6581414 -3556.2105 0 1706000 -3556.2105 -3556.2105 -18.688123 -46.190078 70.433418 -80.307709 -3556.2105 0 1706100 -3556.2105 -3556.2105 -0.78469846 0.2254272 -0.65190697 -1.9276156 -3556.2105 0 1706200 -3556.2105 -3556.2105 0.46438598 0.2816897 0.3205184 0.79094983 -3556.2105 0 1706300 -3556.2105 -3556.2105 0.12800833 -0.14910629 0.1035236 0.42960767 -3556.2105 0 1706400 -3556.2105 -3556.2105 1.0815955 1.183693 0.23088854 1.8302049 -3556.2105 0 1706500 -3556.2105 -3556.2105 0.69085645 -0.15992087 0.92776574 1.3047245 -3556.2105 0 1706600 -3556.2105 -3556.2105 -0.064304617 -0.10615623 -0.042898417 -0.0438592 -3556.2105 0 1706700 -3556.2105 -3556.2105 -0.37483604 -0.61257546 -0.2385163 -0.27341638 -3556.2105 0 1706703 -3556.2105 -3556.2105 -0.12638804 -0.09247643 -0.20381282 -0.082874874 -3556.2105 0 Loop time of 2.1687 on 1 procs for 988 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 = -3556.10693116 -3556.21050956 -3556.21050956 Force two-norm initial, final = 23.2117 0.00028269 Force max component initial, final = 22.28 0.00021609 Final line search alpha, max atom move = 1 0.00021609 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6077 | 1.6077 | 1.6077 | 0.0 | 74.13 Neigh | 0.25946 | 0.25946 | 0.25946 | 0.0 | 11.96 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 4.62 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.06 Other | | 0.1996 | | | 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: 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 = 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 : 1706703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706703 -3557.7784 -3557.7784 -8071.9324 1600.7545 -1188.4865 -24628.065 -3557.7784 0 1706800 -3557.9206 -3557.9206 393.99053 161.49517 86.756392 933.72005 -3557.9206 0 1706900 -3557.9226 -3557.9226 -18.534307 -28.570724 -23.198494 -3.8337041 -3557.9226 0 1707000 -3557.9227 -3557.9227 -12.607773 38.622962 -52.574945 -23.871335 -3557.9227 0 1707100 -3557.9227 -3557.9227 -2.9118187 -16.176205 2.9605377 4.480211 -3557.9227 0 1707200 -3557.9227 -3557.9227 0.94622418 1.0179486 1.1221017 0.69862224 -3557.9227 0 1707300 -3557.9227 -3557.9227 -1.2160055 -5.04491 0.51984124 0.8770523 -3557.9227 0 1707400 -3557.9227 -3557.9227 -0.0081554781 -0.0086956476 -0.020803154 0.0050323675 -3557.9227 0 1707500 -3557.9227 -3557.9227 -1.059676e-06 -4.0069952e-05 -4.5100252e-05 8.1991176e-05 -3557.9227 0 1707600 -3557.9227 -3557.9227 -8.4606489e-07 2.2373938e-05 -4.073084e-05 1.5818708e-05 -3557.9227 0 1707700 -3557.9227 -3557.9227 6.029245e-07 1.4051345e-07 1.4255078e-06 2.4275229e-07 -3557.9227 0 1707780 -3557.9227 -3557.9227 -9.4959427e-08 1.7304627e-07 -1.8536389e-07 -2.7256067e-07 -3557.9227 0 Loop time of 2.28658 on 1 procs for 1077 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.77842036 -3557.92269215 -3557.92269215 Force two-norm initial, final = 27.1863 4.22397e-10 Force max component initial, final = 26.1106 2.8897e-10 Final line search alpha, max atom move = 1 2.8897e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5663 | 1.5663 | 1.5663 | 0.0 | 68.50 Neigh | 0.40972 | 0.40972 | 0.40972 | 0.0 | 17.92 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 4.70 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.07 Other | | 0.2012 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 299 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 : 1707780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707780 -3559.72 -3559.72 -8984.7986 1715.7567 -1096.1659 -27573.987 -3559.72 0 1707800 -3559.8778 -3559.8778 1086.3636 1337.811 1823.9331 97.346908 -3559.8778 0 1707900 -3559.904 -3559.904 57.493854 141.07202 69.653551 -38.244012 -3559.904 0 1708000 -3559.9053 -3559.9053 -84.951508 -168.14499 -188.76034 102.05081 -3559.9053 0 1708100 -3559.9054 -3559.9054 -14.894598 -41.551065 -2.8754314 -0.25729696 -3559.9054 0 1708200 -3559.9054 -3559.9054 -3.6825732 -9.5311005 -8.3717525 6.8551335 -3559.9054 0 1708300 -3559.9054 -3559.9054 -0.69493705 -0.77221591 -1.3800455 0.067450237 -3559.9054 0 1708400 -3559.9054 -3559.9054 0.58889795 1.3914392 2.8170983 -2.4418436 -3559.9054 0 1708500 -3559.9054 -3559.9054 -0.0024459141 -0.10497248 0.045676218 0.051958518 -3559.9054 0 1708600 -3559.9054 -3559.9054 0.14598257 0.19690673 0.14008107 0.10095991 -3559.9054 0 1708700 -3559.9054 -3559.9054 -0.0070700786 -0.00631646 0.0026508176 -0.017544593 -3559.9054 0 1708741 -3559.9054 -3559.9054 -0.0087908884 0.004716886 -0.0093768171 -0.021712734 -3559.9054 0 Loop time of 2.18496 on 1 procs for 961 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 = -3559.71999055 -3559.90538656 -3559.90538656 Force two-norm initial, final = 30.4355 2.83292e-05 Force max component initial, final = 29.2213 2.30105e-05 Final line search alpha, max atom move = 1 2.30105e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 68.02 Neigh | 0.39426 | 0.39426 | 0.39426 | 0.0 | 18.04 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 4.74 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.07 Other | | 0.1992 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 330 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708741 -3561.8931 -3561.8931 -9697.5926 1444.5516 -1019.3963 -29517.933 -3561.8931 0 1708800 -3562.1037 -3562.1037 1323.5798 -366.50358 3325.8816 1011.3615 -3562.1037 0 1708900 -3562.1121 -3562.1121 -16.906604 -21.145265 -19.794674 -9.7798745 -3562.1121 0 1709000 -3562.1122 -3562.1122 10.226367 12.627531 20.207333 -2.155764 -3562.1122 0 1709100 -3562.1122 -3562.1122 -9.5775289 -11.751587 -10.634488 -6.3465124 -3562.1122 0 1709200 -3562.1122 -3562.1122 0.13650307 0.024240324 1.4576773 -1.0724084 -3562.1122 0 1709300 -3562.1122 -3562.1122 -0.14235389 -0.22610348 -0.2455541 0.044595919 -3562.1122 0 1709400 -3562.1122 -3562.1122 0.24626342 0.43223352 0.33264278 -0.026086039 -3562.1122 0 1709468 -3562.1122 -3562.1122 0.050424775 0.011341522 0.12580097 0.014131831 -3562.1122 0 Loop time of 1.36979 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.89307535 -3562.11215964 -3562.11215964 Force two-norm initial, final = 32.5861 0.000136002 Force max component initial, final = 31.2665 0.000133195 Final line search alpha, max atom move = 1 0.000133195 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90568 | 0.90568 | 0.90568 | 0.0 | 66.12 Neigh | 0.28345 | 0.28345 | 0.28345 | 0.0 | 20.69 Comm | 0.062873 | 0.062873 | 0.062873 | 0.0 | 4.59 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.09 Other | | 0.1162 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 264 Dangerous builds = 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 : 1709468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709468 -3564.2032 -3564.2032 -10137.96 866.18766 -897.95036 -30382.118 -3564.2032 0 1709500 -3564.4217 -3564.4217 2182.2551 2997.2372 1257.223 2292.3053 -3564.4217 0 1709600 -3564.4385 -3564.4385 -174.94352 -93.219303 -237.0128 -194.59846 -3564.4385 0 1709700 -3564.439 -3564.439 -51.913766 -79.553499 -83.906689 7.7188916 -3564.439 0 1709800 -3564.4391 -3564.4391 -9.606976 38.160417 -1.0469724 -65.934372 -3564.4391 0 1709900 -3564.4391 -3564.4391 0.17838082 -2.0628589 2.060475 0.53752636 -3564.4391 0 1710000 -3564.4391 -3564.4391 -4.4610097 -7.3145367 -4.7805734 -1.2879189 -3564.4391 0 1710100 -3564.4391 -3564.4391 -0.11047049 0.16962715 -0.15539372 -0.34564489 -3564.4391 0 1710200 -3564.4391 -3564.4391 -0.097848856 -0.021095296 -0.15757533 -0.11487594 -3564.4391 0 1710300 -3564.4391 -3564.4391 0.0014437499 0.00068913828 0.0015468568 0.0020952548 -3564.4391 0 1710400 -3564.4391 -3564.4391 7.5564831e-07 -5.8249403e-06 7.0363737e-06 1.0555115e-06 -3564.4391 0 1710482 -3564.4391 -3564.4391 4.5173063e-08 1.0794025e-07 -6.5996094e-08 9.3575031e-08 -3564.4391 0 Loop time of 2.3664 on 1 procs for 1014 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 = -3564.20315959 -3564.43908622 -3564.43908622 Force two-norm initial, final = 33.524 1.88678e-10 Force max component initial, final = 32.1659 1.14206e-10 Final line search alpha, max atom move = 1 1.14206e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 70.13 Neigh | 0.41735 | 0.41735 | 0.41735 | 0.0 | 17.64 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 4.54 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.06 Other | | 0.1803 | | | 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: 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 = 276 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 : 1710482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710482 -3566.4884 -3566.4884 -9904.5754 30.653138 -599.21641 -29145.163 -3566.4884 0 1710500 -3566.6753 -3566.6753 -59.236594 521.58047 -2364.2024 1664.9122 -3566.6753 0 1710600 -3566.707 -3566.707 58.050194 -10.896641 141.64778 43.399443 -3566.707 0 1710700 -3566.7072 -3566.7072 71.043248 39.35251 91.470667 82.306566 -3566.7072 0 1710800 -3566.7073 -3566.7073 -97.080261 -79.820162 -169.79657 -41.624052 -3566.7073 0 1710900 -3566.7073 -3566.7073 -11.03665 -6.7236256 -35.191855 8.8055305 -3566.7073 0 1711000 -3566.7073 -3566.7073 -3.0796279 -2.8593128 -4.1290821 -2.2504887 -3566.7073 0 1711100 -3566.7073 -3566.7073 -1.6378879 -2.3540829 0.48480246 -3.0443832 -3566.7073 0 1711200 -3566.7073 -3566.7073 0.040832555 0.016676946 0.093803901 0.012016817 -3566.7073 0 1711300 -3566.7073 -3566.7073 0.00014514596 -0.0056617423 0.0089771819 -0.0028800017 -3566.7073 0 1711400 -3566.7073 -3566.7073 -4.6929394e-06 -1.4893524e-06 1.9206211e-06 -1.4510087e-05 -3566.7073 0 1711471 -3566.7073 -3566.7073 -3.208969e-08 -4.4194183e-08 2.239577e-08 -7.4470659e-08 -3566.7073 0 Loop time of 2.14853 on 1 procs for 989 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 = -3566.48842099 -3566.70727546 -3566.70727546 Force two-norm initial, final = 32.1517 1.66679e-10 Force max component initial, final = 30.8408 7.88092e-11 Final line search alpha, max atom move = 1 7.88092e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 68.65 Neigh | 0.40841 | 0.40841 | 0.40841 | 0.0 | 19.01 Comm | 0.082577 | 0.082577 | 0.082577 | 0.0 | 3.84 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.06 Other | | 0.1809 | | | 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: 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 = 358 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711471 -3568.4884 -3568.4884 -8400.4814 -816.45225 308.22625 -24693.218 -3568.4884 0 1711500 -3568.6324 -3568.6324 352.06354 -584.9313 43.362737 1597.7592 -3568.6324 0 1711600 -3568.6443 -3568.6443 1083.7039 2343.5639 290.43611 617.11166 -3568.6443 0 1711700 -3568.6454 -3568.6454 -41.096508 -76.855961 0.41087709 -46.844439 -3568.6454 0 1711800 -3568.6454 -3568.6454 -0.0030913558 -18.400172 21.048648 -2.6577503 -3568.6454 0 1711900 -3568.6454 -3568.6454 -0.77992789 -1.6307949 -0.043355966 -0.66563278 -3568.6454 0 1712000 -3568.6454 -3568.6454 -0.2472211 -0.16196374 -0.25551218 -0.32418739 -3568.6454 0 1712100 -3568.6454 -3568.6454 -0.29322438 0.067654015 -0.15227433 -0.79505282 -3568.6454 0 1712200 -3568.6454 -3568.6454 0.0056796338 0.057169779 -0.043442395 0.0033115182 -3568.6454 0 1712300 -3568.6454 -3568.6454 0.00020932714 -0.00046031121 0.00027469763 0.00081359499 -3568.6454 0 1712400 -3568.6454 -3568.6454 4.2756118e-07 3.86309e-06 1.269131e-06 -3.8495374e-06 -3568.6454 0 1712456 -3568.6454 -3568.6454 -6.4660669e-08 -1.895328e-07 1.7901916e-10 -4.6282276e-09 -3568.6454 0 Loop time of 1.8364 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.48838762 -3568.6454292 -3568.6454292 Force two-norm initial, final = 27.2674 6.02336e-10 Force max component initial, final = 26.1175 2.00368e-10 Final line search alpha, max atom move = 1 2.00368e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2946 | 1.2946 | 1.2946 | 0.0 | 70.50 Neigh | 0.29226 | 0.29226 | 0.29226 | 0.0 | 15.91 Comm | 0.079413 | 0.079413 | 0.079413 | 0.0 | 4.32 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.02 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.08 Other | | 0.1683 | | | 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: 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 = 269 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 : 1712456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712456 -3569.8648 -3569.8648 -5709.9023 -1948.6738 1184.6978 -16365.731 -3569.8648 0 1712500 -3569.9303 -3569.9303 76.11963 208.78097 91.485319 -71.907396 -3569.9303 0 1712600 -3569.9334 -3569.9334 133.49104 131.61924 72.501778 196.35209 -3569.9334 0 1712700 -3569.9335 -3569.9335 -9.8236273 -31.129016 13.98922 -12.331086 -3569.9335 0 1712800 -3569.9335 -3569.9335 0.19799857 0.89260253 0.17346346 -0.47207028 -3569.9335 0 1712900 -3569.9335 -3569.9335 0.29696136 0.53054119 0.25671981 0.10362307 -3569.9335 0 1713000 -3569.9335 -3569.9335 -0.053136969 0.12924815 -0.073332542 -0.21532652 -3569.9335 0 1713100 -3569.9335 -3569.9335 -0.068860339 -0.089221199 -0.13659255 0.019232734 -3569.9335 0 1713200 -3569.9335 -3569.9335 0.0036622894 0.0053632663 0.0028371557 0.0027864462 -3569.9335 0 1713300 -3569.9335 -3569.9335 4.5186413e-06 0.00013865661 -0.0001632144 3.8113709e-05 -3569.9335 0 1713400 -3569.9335 -3569.9335 8.9129346e-07 1.9322263e-06 -5.7464197e-06 6.4880738e-06 -3569.9335 0 1713478 -3569.9335 -3569.9335 1.9326043e-07 -3.274795e-07 4.51741e-07 4.5551978e-07 -3569.9335 0 Loop time of 1.97517 on 1 procs for 1022 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 = -3569.86477994 -3569.93349904 -3569.93349904 Force two-norm initial, final = 18.2454 7.76927e-10 Force max component initial, final = 17.3031 4.81638e-10 Final line search alpha, max atom move = 1 4.81638e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 74.90 Neigh | 0.24576 | 0.24576 | 0.24576 | 0.0 | 12.44 Comm | 0.076014 | 0.076014 | 0.076014 | 0.0 | 3.85 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.02 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.08 Other | | 0.1721 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 182 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713478 -3570.3238 -3570.3238 -1920.7415 -3073.2456 2422.1962 -5111.1751 -3570.3238 0 1713500 -3570.3294 -3570.3294 -474.09904 -184.63534 -1646.8378 409.17602 -3570.3294 0 1713600 -3570.3304 -3570.3304 42.600044 68.658918 19.472302 39.668912 -3570.3304 0 1713700 -3570.3304 -3570.3304 -0.5531562 10.855737 24.944308 -37.459513 -3570.3304 0 1713800 -3570.3304 -3570.3304 -0.51593814 0.31364566 -1.2193774 -0.64208272 -3570.3304 0 1713900 -3570.3304 -3570.3304 1.1620933 1.890203 1.5994145 -0.0033377628 -3570.3304 0 1714000 -3570.3304 -3570.3304 -0.0051125998 0.0018953064 -0.050845712 0.033612607 -3570.3304 0 1714100 -3570.3304 -3570.3304 -0.00048264007 -0.0077983649 -0.00062230822 0.0069727529 -3570.3304 0 1714116 -3570.3304 -3570.3304 -0.00019469989 -0.00035307721 -0.00013191239 -9.9110078e-05 -3570.3304 0 Loop time of 1.2828 on 1 procs for 638 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 = -3570.3238475 -3570.33040274 -3570.33040274 Force two-norm initial, final = 6.99986 6.45054e-07 Force max component initial, final = 5.40259 3.73201e-07 Final line search alpha, max atom move = 1 3.73201e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87932 | 0.87932 | 0.87932 | 0.0 | 68.55 Neigh | 0.23204 | 0.23204 | 0.23204 | 0.0 | 18.09 Comm | 0.054179 | 0.054179 | 0.054179 | 0.0 | 4.22 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.08 Other | | 0.1161 | | | 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: 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 = 192 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714116 -3569.8041 -3569.8041 2221.3884 -4066.3315 3662.1726 7068.3241 -3569.8041 0 1714200 -3569.8164 -3569.8164 112.27837 101.98335 68.544517 166.30723 -3569.8164 0 1714300 -3569.8166 -3569.8166 -35.049379 -21.850127 -44.603245 -38.694765 -3569.8166 0 1714400 -3569.8166 -3569.8166 13.618672 27.956668 9.3952601 3.5040884 -3569.8166 0 1714500 -3569.8166 -3569.8166 -0.60373491 -0.51497654 -0.31873751 -0.97749069 -3569.8166 0 1714600 -3569.8166 -3569.8166 0.007706291 0.0075966463 0.010610847 0.0049113802 -3569.8166 0 1714700 -3569.8166 -3569.8166 0.00041423135 -0.00049950283 0.00051121597 0.0012309809 -3569.8166 0 1714800 -3569.8166 -3569.8166 0.0026484246 0.004601979 0.0013051592 0.0020381357 -3569.8166 0 1714900 -3569.8166 -3569.8166 2.8201537e-06 3.4411516e-06 3.1545331e-06 1.8647762e-06 -3569.8166 0 1714914 -3569.8166 -3569.8166 2.3346002e-07 9.2625325e-07 -2.1652949e-06 1.9394217e-06 -3569.8166 0 Loop time of 1.57049 on 1 procs for 798 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 = -3569.80409846 -3569.81662795 -3569.81662795 Force two-norm initial, final = 9.72839 3.7272e-09 Force max component initial, final = 7.47074 2.28853e-09 Final line search alpha, max atom move = 1 2.28853e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 70.59 Neigh | 0.23081 | 0.23081 | 0.23081 | 0.0 | 14.70 Comm | 0.072433 | 0.072433 | 0.072433 | 0.0 | 4.61 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.14 Other | | 0.1561 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1714914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714914 -3568.5321 -3568.5321 5924.4708 -4166.3072 4515.6178 17424.102 -3568.5321 0 1715000 -3568.5996 -3568.5996 -71.613103 -4.3432548 -96.671541 -113.82451 -3568.5996 0 1715100 -3568.6004 -3568.6004 -0.61605724 10.389817 -6.5342136 -5.7037753 -3568.6004 0 1715200 -3568.6004 -3568.6004 7.3827731 7.367948 6.0645324 8.715839 -3568.6004 0 1715300 -3568.6004 -3568.6004 5.6966989 -2.4620544 14.815245 4.7369057 -3568.6004 0 1715400 -3568.6004 -3568.6004 -0.10858603 -0.28740926 -0.084873542 0.046524712 -3568.6004 0 1715500 -3568.6004 -3568.6004 -0.17715308 1.6104024 -1.1368603 -1.0050013 -3568.6004 0 1715600 -3568.6004 -3568.6004 -0.25237613 -0.17229187 -0.21160733 -0.37322918 -3568.6004 0 1715649 -3568.6004 -3568.6004 -0.0030636836 -0.011139624 -0.0055031267 0.0074516994 -3568.6004 0 Loop time of 1.40268 on 1 procs for 735 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 = -3568.53210837 -3568.60041865 -3568.60041865 Force two-norm initial, final = 20.3177 2.10473e-05 Force max component initial, final = 18.4177 1.17796e-05 Final line search alpha, max atom move = 1 1.17796e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96881 | 0.96881 | 0.96881 | 0.0 | 69.07 Neigh | 0.23953 | 0.23953 | 0.23953 | 0.0 | 17.08 Comm | 0.064723 | 0.064723 | 0.064723 | 0.0 | 4.61 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.08 Other | | 0.1282 | | | 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: 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 = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715649 -3566.8725 -3566.8725 8087.762 -4390.5886 4778.893 23874.982 -3566.8725 0 1715700 -3566.9876 -3566.9876 1551.2774 -350.24309 -1321.1651 6325.2405 -3566.9876 0 1715800 -3566.9934 -3566.9934 142.24565 221.135 130.77057 74.831397 -3566.9934 0 1715900 -3566.9935 -3566.9935 -15.256703 -22.467981 -13.478881 -9.8232472 -3566.9935 0 1716000 -3566.9935 -3566.9935 -1.0416287 -1.4189604 -2.0747986 0.36887301 -3566.9935 0 1716100 -3566.9935 -3566.9935 -1.5121216 -2.7408597 1.1278515 -2.9233565 -3566.9935 0 1716200 -3566.9935 -3566.9935 -0.0088996226 1.0090235 1.1613788 -2.1971012 -3566.9935 0 1716300 -3566.9935 -3566.9935 0.12179069 -0.0073303038 0.21871055 0.15399183 -3566.9935 0 1716400 -3566.9935 -3566.9935 -0.21646442 -0.065725834 -0.26834719 -0.31532023 -3566.9935 0 1716500 -3566.9935 -3566.9935 -0.00061143726 -0.088045317 0.027956058 0.058254947 -3566.9935 0 1716600 -3566.9935 -3566.9935 0.00075551469 0.0030554949 0.0049037944 -0.0056927453 -3566.9935 0 1716700 -3566.9935 -3566.9935 0.018763337 0.026672711 0.0097700873 0.019847213 -3566.9935 0 1716800 -3566.9935 -3566.9935 4.2734859e-05 0.00032877864 0.00017652136 -0.00037709543 -3566.9935 0 1716900 -3566.9935 -3566.9935 -5.1407448e-07 -6.6177007e-08 7.3514414e-07 -2.2111906e-06 -3566.9935 0 1716970 -3566.9935 -3566.9935 3.0311418e-08 6.517566e-08 1.035606e-07 -7.7802006e-08 -3566.9935 0 Loop time of 2.40401 on 1 procs for 1321 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 = -3566.87246208 -3566.99352275 -3566.99352275 Force two-norm initial, final = 27.2283 2.11799e-10 Force max component initial, final = 25.2423 1.09516e-10 Final line search alpha, max atom move = 1 1.09516e-10 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7647 | 1.7647 | 1.7647 | 0.0 | 73.40 Neigh | 0.28473 | 0.28473 | 0.28473 | 0.0 | 11.84 Comm | 0.12451 | 0.12451 | 0.12451 | 0.0 | 5.18 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.02 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.08 Other | | 0.2279 | | | 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: 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 = 243 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 : 1716970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716970 -3568.2589 -3568.2589 -6057.7267 -1190.4862 352.79373 -17335.488 -3568.2589 0 1717000 -3568.3287 -3568.3287 -623.42392 -522.26033 -1035.946 -312.06541 -3568.3287 0 1717100 -3568.3337 -3568.3337 99.800302 21.673189 178.61771 99.110007 -3568.3337 0 1717200 -3568.3339 -3568.3339 -10.185968 -52.294789 35.631699 -13.894815 -3568.3339 0 1717300 -3568.3339 -3568.3339 0.91089622 1.9183957 -12.727447 13.54174 -3568.3339 0 1717400 -3568.3339 -3568.3339 -3.5010516 -4.4426575 -0.90776813 -5.152729 -3568.3339 0 1717500 -3568.3339 -3568.3339 2.2231062 3.8021188 1.1411252 1.7260746 -3568.3339 0 1717600 -3568.3339 -3568.3339 -0.099067093 -0.17584764 -0.060196251 -0.06115739 -3568.3339 0 1717637 -3568.3339 -3568.3339 0.31019929 0.55729662 0.26478236 0.10851888 -3568.3339 0 Loop time of 1.40748 on 1 procs for 667 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 = -3568.2589402 -3568.33391921 -3568.33391921 Force two-norm initial, final = 19.1845 0.000969265 Force max component initial, final = 18.3341 0.000589242 Final line search alpha, max atom move = 1 0.000589242 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89732 | 0.89732 | 0.89732 | 0.0 | 63.75 Neigh | 0.33326 | 0.33326 | 0.33326 | 0.0 | 23.68 Comm | 0.060158 | 0.060158 | 0.060158 | 0.0 | 4.27 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.07 Other | | 0.1155 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 276 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717637 -3566.5833 -3566.5833 8191.9463 -4672.8204 5307.4408 23941.218 -3566.5833 0 1717700 -3566.7035 -3566.7035 -21.565606 -311.64846 250.04874 -3.0970978 -3566.7035 0 1717800 -3566.7061 -3566.7061 -60.650959 4.1754032 -44.803209 -141.32507 -3566.7061 0 1717900 -3566.7061 -3566.7061 2.5137977 29.563755 -15.766392 -6.2559701 -3566.7061 0 1718000 -3566.7061 -3566.7061 -3.9149009 6.3388565 -5.7350305 -12.348529 -3566.7061 0 1718100 -3566.7061 -3566.7061 -0.11176623 -0.21575442 0.20200719 -0.32155147 -3566.7061 0 1718200 -3566.7061 -3566.7061 -0.033868962 0.11805401 -0.10735375 -0.11230714 -3566.7061 0 1718300 -3566.7061 -3566.7061 0.018110577 0.022069463 -0.00077648398 0.033038753 -3566.7061 0 1718400 -3566.7061 -3566.7061 0.00017031083 -7.6854486e-05 -0.0005508347 0.0011386217 -3566.7061 0 1718500 -3566.7061 -3566.7061 -3.0967024e-05 -2.7117186e-07 -5.9900018e-06 -8.6639899e-05 -3566.7061 0 1718600 -3566.7061 -3566.7061 2.6380971e-05 1.8106314e-05 4.484356e-05 1.6193039e-05 -3566.7061 0 1718660 -3566.7061 -3566.7061 7.8520688e-10 -1.6623593e-08 5.4377864e-07 -5.2479942e-07 -3566.7061 0 Loop time of 1.92076 on 1 procs for 1023 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 = -3566.58327217 -3566.7061039 -3566.7061039 Force two-norm initial, final = 27.4782 1.09878e-09 Force max component initial, final = 25.3136 5.75083e-10 Final line search alpha, max atom move = 1 5.75083e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3753 | 1.3753 | 1.3753 | 0.0 | 71.60 Neigh | 0.29291 | 0.29291 | 0.29291 | 0.0 | 15.25 Comm | 0.086287 | 0.086287 | 0.086287 | 0.0 | 4.49 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.07 Other | | 0.1645 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 257 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718660 -3564.9756 -3564.9756 8355.7695 -4051.7715 4741.627 24377.453 -3564.9756 0 1718700 -3565.0905 -3565.0905 264.81194 122.94815 563.79619 107.69149 -3565.0905 0 1718800 -3565.098 -3565.098 21.097836 24.338203 -19.024786 57.980091 -3565.098 0 1718900 -3565.098 -3565.098 -30.233332 -44.969521 -20.56125 -25.169224 -3565.098 0 1719000 -3565.098 -3565.098 -8.2952769 -1.3430855 -21.115255 -2.4274899 -3565.098 0 1719100 -3565.098 -3565.098 5.7584018 9.366515 -1.4804469 9.3891373 -3565.098 0 1719200 -3565.098 -3565.098 1.161462 1.0758775 1.225619 1.1828896 -3565.098 0 1719300 -3565.098 -3565.098 0.062588475 0.078841192 -0.096121033 0.20504526 -3565.098 0 1719400 -3565.098 -3565.098 -0.041813107 -0.03234005 0.050124742 -0.14322401 -3565.098 0 1719438 -3565.098 -3565.098 -0.0052801712 -0.00090649759 0.0013384868 -0.016272503 -3565.098 0 Loop time of 1.48655 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 = -3564.97563822 -3565.09801473 -3565.09801473 Force two-norm initial, final = 27.6763 1.75387e-05 Force max component initial, final = 25.7832 1.721e-05 Final line search alpha, max atom move = 1 1.721e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99946 | 0.99946 | 0.99946 | 0.0 | 67.23 Neigh | 0.29288 | 0.29288 | 0.29288 | 0.0 | 19.70 Comm | 0.065085 | 0.065085 | 0.065085 | 0.0 | 4.38 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.07 Other | | 0.1277 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 262 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719438 -3563.5473 -3563.5473 7425.706 -3582.066 4029.8506 21829.333 -3563.5473 0 1719500 -3563.644 -3563.644 -211.09086 -12.679401 503.33758 -1123.9308 -3563.644 0 1719600 -3563.647 -3563.647 -73.553646 -320.8264 30.250101 69.915361 -3563.647 0 1719700 -3563.647 -3563.647 7.6891903 -3.4011841 -0.43136923 26.900124 -3563.647 0 1719800 -3563.647 -3563.647 6.304668 3.7193859 7.9636478 7.2309702 -3563.647 0 1719900 -3563.647 -3563.647 0.72267527 -5.6924835 2.7836186 5.0768907 -3563.647 0 1720000 -3563.647 -3563.647 -1.0870177 0.42552934 -3.4779711 -0.20861131 -3563.647 0 1720100 -3563.647 -3563.647 -0.0049557448 0.0019416986 -0.017341523 0.00053258954 -3563.647 0 1720200 -3563.647 -3563.647 5.9273201e-05 4.4861589e-05 5.2961022e-05 7.9996992e-05 -3563.647 0 1720300 -3563.647 -3563.647 3.5007126e-07 1.5267295e-07 5.0240677e-07 3.9513406e-07 -3563.647 0 1720333 -3563.647 -3563.647 3.4417208e-08 2.0122074e-07 7.9250406e-08 -1.7721952e-07 -3563.647 0 Loop time of 1.70303 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.54727478 -3563.64704311 -3563.64704311 Force two-norm initial, final = 24.7534 3.82369e-10 Force max component initial, final = 23.0959 2.1298e-10 Final line search alpha, max atom move = 1 2.1298e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 68.14 Neigh | 0.31688 | 0.31688 | 0.31688 | 0.0 | 18.61 Comm | 0.074864 | 0.074864 | 0.074864 | 0.0 | 4.40 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.02 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.08 Other | | 0.1492 | | | 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: 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 = 285 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 : 1720333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720333 -3562.3579 -3562.3579 6318.4999 -2738.3409 3254.4722 18439.368 -3562.3579 0 1720400 -3562.4274 -3562.4274 84.642425 456.19779 -293.78219 91.511671 -3562.4274 0 1720500 -3562.429 -3562.429 46.662152 10.397749 -32.227303 161.81601 -3562.429 0 1720600 -3562.4291 -3562.4291 97.073518 47.143032 137.47818 106.59934 -3562.4291 0 1720700 -3562.4291 -3562.4291 6.8195708 9.170195 13.750422 -2.4619041 -3562.4291 0 1720800 -3562.4291 -3562.4291 -0.50847231 -0.79323904 -0.56011054 -0.17206735 -3562.4291 0 1720900 -3562.4291 -3562.4291 -0.15769869 1.6639163 0.65049113 -2.7875036 -3562.4291 0 1721000 -3562.4291 -3562.4291 0.36083466 0.67904008 0.39224883 0.011215068 -3562.4291 0 1721084 -3562.4291 -3562.4291 -0.025772652 -0.0058847288 -0.0035792332 -0.067853993 -3562.4291 0 Loop time of 1.4703 on 1 procs for 751 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 = -3562.35793806 -3562.42906995 -3562.42906995 Force two-norm initial, final = 20.8285 7.28644e-05 Force max component initial, final = 19.5153 7.18117e-05 Final line search alpha, max atom move = 1 7.18117e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98363 | 0.98363 | 0.98363 | 0.0 | 66.90 Neigh | 0.28423 | 0.28423 | 0.28423 | 0.0 | 19.33 Comm | 0.063146 | 0.063146 | 0.063146 | 0.0 | 4.29 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.13 Other | | 0.1371 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 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 : 1721084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721084 -3561.4393 -3561.4393 4668.2795 -2264.9718 2320.661 13949.149 -3561.4393 0 1721100 -3561.4765 -3561.4765 2275.8116 4643.058 -1017.411 3201.7879 -3561.4765 0 1721200 -3561.4819 -3561.4819 10.765144 167.30785 -273.73451 138.72209 -3561.4819 0 1721300 -3561.4823 -3561.4823 4.2220741 2.3513507 3.0360801 7.2787914 -3561.4823 0 1721400 -3561.4823 -3561.4823 2.7487379 -2.5973515 12.559213 -1.715648 -3561.4823 0 1721500 -3561.4823 -3561.4823 -5.0891623 -13.269778 0.99939713 -2.9971064 -3561.4823 0 1721600 -3561.4823 -3561.4823 -0.55728456 -0.23195535 -0.067001444 -1.3728969 -3561.4823 0 1721700 -3561.4823 -3561.4823 -0.0010879619 0.0038623739 -0.0094573172 0.0023310576 -3561.4823 0 1721800 -3561.4823 -3561.4823 -0.00044430567 -0.00061090157 -0.00025518186 -0.00046683358 -3561.4823 0 1721900 -3561.4823 -3561.4823 1.435238e-07 3.1823523e-07 1.4917316e-09 1.1084444e-07 -3561.4823 0 1721906 -3561.4823 -3561.4823 5.5992151e-08 6.1034389e-08 6.874816e-09 1.0006725e-07 -3561.4823 0 Loop time of 1.62442 on 1 procs for 822 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 = -3561.43927016 -3561.48230163 -3561.48230163 Force two-norm initial, final = 15.7867 1.98302e-10 Force max component initial, final = 14.767 1.05933e-10 Final line search alpha, max atom move = 1 1.05933e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 69.65 Neigh | 0.27147 | 0.27147 | 0.27147 | 0.0 | 16.71 Comm | 0.069994 | 0.069994 | 0.069994 | 0.0 | 4.31 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.02 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.08 Other | | 0.1499 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 224 Dangerous builds = 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 : 1721906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721906 -3560.8048 -3560.8048 3173.4313 -1674.456 1614.05 9580.7 -3560.8048 0 1722000 -3560.8247 -3560.8247 -505.66704 -48.110691 -652.83982 -816.05062 -3560.8247 0 1722100 -3560.8253 -3560.8253 -1.867641 -30.776201 29.013946 -3.8406679 -3560.8253 0 1722200 -3560.8253 -3560.8253 12.532041 2.0109716 23.181735 12.403418 -3560.8253 0 1722300 -3560.8253 -3560.8253 -3.8414735 -1.520202 -6.1881555 -3.816063 -3560.8253 0 1722400 -3560.8253 -3560.8253 -1.0080698 -1.573845 -1.2081544 -0.24221005 -3560.8253 0 1722402 -3560.8253 -3560.8253 0.030752151 0.21583176 0.16390246 -0.28747777 -3560.8253 0 Loop time of 1.09307 on 1 procs for 496 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 = -3560.80476612 -3560.82530173 -3560.82530173 Force two-norm initial, final = 10.8706 0.00056249 Force max component initial, final = 10.1446 0.000304396 Final line search alpha, max atom move = 1 0.000304396 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65619 | 0.65619 | 0.65619 | 0.0 | 60.03 Neigh | 0.29073 | 0.29073 | 0.29073 | 0.0 | 26.60 Comm | 0.047985 | 0.047985 | 0.047985 | 0.0 | 4.39 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.07 Other | | 0.0972 | | | 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: 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 = 239 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 : 1722402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722402 -3560.4591 -3560.4591 1850.2409 -782.45402 883.7761 5449.4005 -3560.4591 0 1722500 -3560.4654 -3560.4654 -48.184587 -98.703255 -40.483602 -5.3669046 -3560.4654 0 1722600 -3560.4655 -3560.4655 3.7834881 7.8648942 11.080239 -7.5946692 -3560.4655 0 1722700 -3560.4655 -3560.4655 1.4982171 1.3356918 1.8927791 1.2661803 -3560.4655 0 1722800 -3560.4655 -3560.4655 0.32440963 1.0675842 -0.90916539 0.81481006 -3560.4655 0 1722874 -3560.4655 -3560.4655 -0.30751265 -0.52752831 0.249734 -0.64474363 -3560.4655 0 Loop time of 0.932052 on 1 procs for 472 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.45905316 -3560.46545527 -3560.46545527 Force two-norm initial, final = 6.13417 0.000959759 Force max component initial, final = 5.77098 0.000682789 Final line search alpha, max atom move = 1 0.000682789 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61624 | 0.61624 | 0.61624 | 0.0 | 66.12 Neigh | 0.19954 | 0.19954 | 0.19954 | 0.0 | 21.41 Comm | 0.038092 | 0.038092 | 0.038092 | 0.0 | 4.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.06 Other | | 0.07753 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 174 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 : 1722874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722874 -3560.4022 -3560.4022 325.91572 -150.3807 157.43797 970.68989 -3560.4022 0 1722900 -3560.4023 -3560.4023 -11.772944 1.0450043 -23.717709 -12.646128 -3560.4023 0 1723000 -3560.4024 -3560.4024 -2.2069237 -1.5795901 -2.5642972 -2.4768839 -3560.4024 0 1723100 -3560.4024 -3560.4024 -2.7890676 -5.1326883 -3.956077 0.72156236 -3560.4024 0 1723200 -3560.4024 -3560.4024 0.45228748 -0.45885377 0.94089359 0.87482263 -3560.4024 0 1723300 -3560.4024 -3560.4024 -0.0075006382 -0.007544573 -0.012215533 -0.0027418086 -3560.4024 0 1723400 -3560.4024 -3560.4024 -0.0029278725 0.00053251972 -0.0047663387 -0.0045497984 -3560.4024 0 1723404 -3560.4024 -3560.4024 -0.00097268875 0.00089212068 -0.00066052106 -0.0031496659 -3560.4024 0 Loop time of 1.19036 on 1 procs for 530 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 = -3560.4021518 -3560.40236299 -3560.40236299 Force two-norm initial, final = 1.09564 8.0574e-06 Force max component initial, final = 1.02806 3.33581e-06 Final line search alpha, max atom move = 1 3.33581e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89918 | 0.89918 | 0.89918 | 0.0 | 75.54 Neigh | 0.12767 | 0.12767 | 0.12767 | 0.0 | 10.73 Comm | 0.047832 | 0.047832 | 0.047832 | 0.0 | 4.02 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.1148 | | | 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: 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 = 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 : 1723404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723404 -3560.6338 -3560.6338 -1190.7036 489.52648 -571.15691 -3490.4803 -3560.6338 0 1723500 -3560.6363 -3560.6363 -69.372915 17.305158 -199.55266 -25.871242 -3560.6363 0 1723600 -3560.6364 -3560.6364 2.126426 2.4056255 1.9872476 1.986405 -3560.6364 0 1723700 -3560.6364 -3560.6364 -0.96939518 1.3121593 -1.7727532 -2.4475917 -3560.6364 0 1723800 -3560.6364 -3560.6364 0.57198607 1.6052895 -0.11622702 0.22689576 -3560.6364 0 1723900 -3560.6364 -3560.6364 0.19430256 0.27418058 0.19007041 0.1186567 -3560.6364 0 1724000 -3560.6364 -3560.6364 0.020194806 -0.056315039 0.059463113 0.057436345 -3560.6364 0 1724100 -3560.6364 -3560.6364 -0.0061693338 -0.0019442392 -0.021744022 0.0051802597 -3560.6364 0 1724200 -3560.6364 -3560.6364 5.8092988e-06 0.00022226606 0.00027573547 -0.00048057363 -3560.6364 0 1724300 -3560.6364 -3560.6364 2.6594013e-06 2.5752192e-06 3.9150138e-06 1.4879708e-06 -3560.6364 0 1724358 -3560.6364 -3560.6364 -1.1857937e-07 -2.0391745e-07 -4.7668253e-08 -1.0415239e-07 -3560.6364 0 Loop time of 1.64958 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.63377076 -3560.63636145 -3560.63636145 Force two-norm initial, final = 3.9188 2.9127e-10 Force max component initial, final = 3.69683 2.15959e-10 Final line search alpha, max atom move = 1 2.15959e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 75.86 Neigh | 0.17589 | 0.17589 | 0.17589 | 0.0 | 10.66 Comm | 0.065475 | 0.065475 | 0.065475 | 0.0 | 3.97 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.07 Other | | 0.1554 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 148 Dangerous builds = 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 : 1724358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724358 -3561.1542 -3561.1542 -2360.2392 1370.7653 -1190.5858 -7260.8971 -3561.1542 0 1724400 -3561.1664 -3561.1664 -717.76847 -486.94479 -621.11868 -1045.2419 -3561.1664 0 1724500 -3561.1669 -3561.1669 -106.86461 -162.07146 -56.280533 -102.24184 -3561.1669 0 1724600 -3561.1669 -3561.1669 -1.3394686 -0.85853288 -0.86011665 -2.2997563 -3561.1669 0 1724700 -3561.1669 -3561.1669 1.1121099 2.9117485 8.8158874 -8.3913063 -3561.1669 0 1724800 -3561.1669 -3561.1669 0.348539 0.6647444 -0.41136855 0.79224115 -3561.1669 0 1724805 -3561.1669 -3561.1669 -0.19703075 -0.16255043 0.044953762 -0.47349559 -3561.1669 0 Loop time of 0.897898 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.15424633 -3561.16693242 -3561.16693242 Force two-norm initial, final = 8.25243 0.00074718 Force max component initial, final = 7.68972 0.000501465 Final line search alpha, max atom move = 1 0.000501465 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58659 | 0.58659 | 0.58659 | 0.0 | 65.33 Neigh | 0.19607 | 0.19607 | 0.19607 | 0.0 | 21.84 Comm | 0.04002 | 0.04002 | 0.04002 | 0.0 | 4.46 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.08 Other | | 0.0743 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 178 Dangerous builds = 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 : 1724805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724805 -3561.96 -3561.96 -3868.5256 1686.8275 -1833.1836 -11459.221 -3561.96 0 1724900 -3561.9905 -3561.9905 30.910213 21.930556 102.4784 -31.678316 -3561.9905 0 1725000 -3561.9907 -3561.9907 57.736037 10.854233 36.619925 125.73395 -3561.9907 0 1725100 -3561.9907 -3561.9907 -1.3673562 0.40190923 0.78520776 -5.2891857 -3561.9907 0 1725200 -3561.9907 -3561.9907 -1.4650709 -1.3782755 -2.4885572 -0.52837991 -3561.9907 0 1725300 -3561.9907 -3561.9907 -0.30983055 1.2376846 0.23039748 -2.3975737 -3561.9907 0 1725400 -3561.9907 -3561.9907 -0.13027585 0.076011222 -0.35716475 -0.10967401 -3561.9907 0 1725500 -3561.9907 -3561.9907 -0.13018189 0.10794582 -0.46186182 -0.036629673 -3561.9907 0 1725600 -3561.9907 -3561.9907 0.018440064 0.029674143 0.013564903 0.012081146 -3561.9907 0 1725700 -3561.9907 -3561.9907 1.1445827e-06 4.4326878e-06 8.8204311e-06 -9.8193707e-06 -3561.9907 0 1725712 -3561.9907 -3561.9907 7.6952839e-06 -1.3858218e-05 4.1988863e-05 -5.044794e-06 -3561.9907 0 Loop time of 1.74138 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.95995222 -3561.99068684 -3561.99068684 Force two-norm initial, final = 12.9087 4.87954e-08 Force max component initial, final = 12.1346 4.44562e-08 Final line search alpha, max atom move = 1 4.44562e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 71.13 Neigh | 0.26735 | 0.26735 | 0.26735 | 0.0 | 15.35 Comm | 0.074446 | 0.074446 | 0.074446 | 0.0 | 4.28 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.08 Other | | 0.1592 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 230 Dangerous builds = 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 : 1725712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725712 -3563.0411 -3563.0411 -5078.6995 2366.4751 -2472.7829 -15129.791 -3563.0411 0 1725800 -3563.0946 -3563.0946 -41.299514 156.52112 -160.55029 -119.86937 -3563.0946 0 1725900 -3563.0955 -3563.0955 5.7565862 -3.7371636 44.307976 -23.301054 -3563.0955 0 1726000 -3563.0955 -3563.0955 -24.202105 94.849804 -135.01926 -32.43686 -3563.0955 0 1726100 -3563.0955 -3563.0955 -2.4303145 -1.4537728 -2.3404599 -3.4967109 -3563.0955 0 1726200 -3563.0955 -3563.0955 -0.21496882 -0.57095194 -1.401179 1.3272244 -3563.0955 0 1726300 -3563.0955 -3563.0955 0.075066157 0.20429752 -0.061767514 0.082668461 -3563.0955 0 1726400 -3563.0955 -3563.0955 0.058915795 0.16127301 0.16527297 -0.1497986 -3563.0955 0 1726500 -3563.0955 -3563.0955 -0.00015832937 0.00022682585 -0.00046227709 -0.00023953687 -3563.0955 0 1726600 -3563.0955 -3563.0955 -1.0376336e-07 3.1056643e-05 6.7245849e-06 -3.8092518e-05 -3563.0955 0 1726700 -3563.0955 -3563.0955 -9.0969344e-08 -8.148626e-08 1.8410527e-08 -2.098323e-07 -3563.0955 0 1726722 -3563.0955 -3563.0955 -8.3954855e-08 1.3765294e-07 -3.2131889e-07 -6.8198606e-08 -3563.0955 0 Loop time of 2.03928 on 1 procs for 1010 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 = -3563.04114936 -3563.09547863 -3563.09547863 Force two-norm initial, final = 17.0705 4.65065e-10 Force max component initial, final = 16.0186 3.40121e-10 Final line search alpha, max atom move = 1 3.40121e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 70.91 Neigh | 0.30575 | 0.30575 | 0.30575 | 0.0 | 14.99 Comm | 0.089308 | 0.089308 | 0.089308 | 0.0 | 4.38 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.08 Other | | 0.1961 | | | 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: 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 = 249 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 : 1726722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726722 -3564.3727 -3564.3727 -6223.7871 2820.8037 -3236.8291 -18255.336 -3564.3727 0 1726800 -3564.4523 -3564.4523 149.25761 -584.0807 104.05031 927.80323 -3564.4523 0 1726900 -3564.4533 -3564.4533 63.4922 102.76617 -9.4534963 97.163925 -3564.4533 0 1727000 -3564.4534 -3564.4534 -5.2394528 -6.921573 0.54407668 -9.3408619 -3564.4534 0 1727100 -3564.4534 -3564.4534 10.922313 13.505657 6.9889516 12.27233 -3564.4534 0 1727200 -3564.4534 -3564.4534 -0.99468627 -1.1225223 -1.4196786 -0.44185788 -3564.4534 0 1727300 -3564.4534 -3564.4534 -1.0420422 7.6206807 -4.0809793 -6.665828 -3564.4534 0 1727359 -3564.4534 -3564.4534 -0.11533477 0.11583778 -1.415351 0.95350889 -3564.4534 0 Loop time of 1.36354 on 1 procs for 637 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 = -3564.3726902 -3564.45337502 -3564.45337502 Force two-norm initial, final = 20.6377 0.00200112 Force max component initial, final = 19.323 0.00149775 Final line search alpha, max atom move = 1 0.00149775 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86694 | 0.86694 | 0.86694 | 0.0 | 63.58 Neigh | 0.33503 | 0.33503 | 0.33503 | 0.0 | 24.57 Comm | 0.057598 | 0.057598 | 0.057598 | 0.0 | 4.22 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.07 Other | | 0.1028 | | | 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: 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 = 291 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 : 1727359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727359 -3565.9036 -3565.9036 -7053.1641 3319.6742 -3896.6294 -20582.537 -3565.9036 0 1727400 -3566 -3566 486.73793 922.64265 -1042.9304 1580.5016 -3566 0 1727500 -3566.008 -3566.008 33.941239 50.959287 17.22214 33.642289 -3566.008 0 1727600 -3566.008 -3566.008 -27.417779 -40.450522 -17.676423 -24.126393 -3566.008 0 1727700 -3566.008 -3566.008 8.8826958 9.1260954 18.136678 -0.61468615 -3566.008 0 1727800 -3566.008 -3566.008 1.3152324 2.5449853 5.6408929 -4.2401809 -3566.008 0 1727900 -3566.008 -3566.008 0.19820769 0.30246375 0.24123579 0.050923518 -3566.008 0 1728000 -3566.008 -3566.008 0.308275 0.091814721 0.24295392 0.59005636 -3566.008 0 1728100 -3566.008 -3566.008 0.25562927 0.16369513 0.44645593 0.15673674 -3566.008 0 1728200 -3566.008 -3566.008 -0.018538074 0.047777485 0.0046283346 -0.10802004 -3566.008 0 1728225 -3566.008 -3566.008 -0.0007966312 0.011444936 -0.045668778 0.031833949 -3566.008 0 Loop time of 1.83415 on 1 procs for 866 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 = -3565.90364849 -3566.00800967 -3566.00800967 Force two-norm initial, final = 23.3345 6.03421e-05 Force max component initial, final = 21.78 4.83124e-05 Final line search alpha, max atom move = 1 4.83124e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2616 | 1.2616 | 1.2616 | 0.0 | 68.78 Neigh | 0.32841 | 0.32841 | 0.32841 | 0.0 | 17.91 Comm | 0.075871 | 0.075871 | 0.075871 | 0.0 | 4.14 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.02 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.08 Other | | 0.1666 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 270 Dangerous builds = 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 : 1728225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728225 -3567.54 -3567.54 -7248.2047 3912.6085 -4356.2656 -21300.957 -3567.54 0 1728300 -3567.6534 -3567.6534 77.009376 -17.268149 268.7554 -20.459121 -3567.6534 0 1728400 -3567.6545 -3567.6545 -106.02275 -2.4055285 -170.93018 -144.73256 -3567.6545 0 1728500 -3567.6545 -3567.6545 -8.1874368 -11.161165 -12.248484 -1.1526615 -3567.6545 0 1728600 -3567.6545 -3567.6545 19.697434 22.761369 -14.420991 50.751925 -3567.6545 0 1728700 -3567.6545 -3567.6545 -0.90476405 -0.97496475 -0.10043281 -1.6388946 -3567.6545 0 1728800 -3567.6545 -3567.6545 0.29768718 0.61491996 0.0051725271 0.27296906 -3567.6545 0 1728900 -3567.6545 -3567.6545 0.032440928 0.012194392 0.0040127256 0.081115666 -3567.6545 0 1729000 -3567.6545 -3567.6545 -0.14356372 -0.21908662 -0.079658668 -0.13194587 -3567.6545 0 1729077 -3567.6545 -3567.6545 0.0055262113 0.0058567175 0.0053820416 0.0053398747 -3567.6545 0 Loop time of 1.74149 on 1 procs for 852 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 = -3567.54002363 -3567.65453959 -3567.65453959 Force two-norm initial, final = 24.3105 1.36511e-05 Force max component initial, final = 22.5327 6.19245e-06 Final line search alpha, max atom move = 1 6.19245e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 67.10 Neigh | 0.34164 | 0.34164 | 0.34164 | 0.0 | 19.62 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 4.51 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.09 Other | | 0.1509 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 292 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 : 1729077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729077 -3569.1056 -3569.1056 -6807.511 4252.0216 -4747.928 -19926.627 -3569.1056 0 1729100 -3569.1957 -3569.1957 -524.84494 -581.61753 -848.38118 -144.53611 -3569.1957 0 1729200 -3569.207 -3569.207 -58.484039 -82.838099 -70.066972 -22.547045 -3569.207 0 1729300 -3569.2073 -3569.2073 -76.999375 -56.696307 -55.055397 -119.24642 -3569.2073 0 1729400 -3569.2073 -3569.2073 -15.953812 -5.3312475 -25.001199 -17.528989 -3569.2073 0 1729500 -3569.2073 -3569.2073 -7.644218 10.26871 -21.538209 -11.663156 -3569.2073 0 1729600 -3569.2073 -3569.2073 -1.8578351 -4.4886399 -0.0472901 -1.0375752 -3569.2073 0 1729700 -3569.2073 -3569.2073 -0.58288925 0.0068262995 -0.65534841 -1.1001456 -3569.2073 0 1729790 -3569.2073 -3569.2073 0.28973837 0.31082032 0.38487982 0.17351496 -3569.2073 0 Loop time of 1.45624 on 1 procs for 713 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 = -3569.10563772 -3569.207346 -3569.207346 Force two-norm initial, final = 23.0117 0.000565393 Force max component initial, final = 21.0719 0.000406917 Final line search alpha, max atom move = 1 0.000406917 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96077 | 0.96077 | 0.96077 | 0.0 | 65.98 Neigh | 0.30789 | 0.30789 | 0.30789 | 0.0 | 21.14 Comm | 0.063771 | 0.063771 | 0.063771 | 0.0 | 4.38 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.08 Other | | 0.1224 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 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 : 1729790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729790 -3570.3387 -3570.3387 -5256.3018 4454.857 -4821.7591 -15402.003 -3570.3387 0 1729800 -3570.3875 -3570.3875 -6446.0601 -5540.8576 -9762.6264 -4034.6964 -3570.3875 0 1729900 -3570.3994 -3570.3994 -82.493104 -249.27428 59.298735 -57.503772 -3570.3994 0 1730000 -3570.3996 -3570.3996 42.874215 82.39233 6.3315306 39.898784 -3570.3996 0 1730100 -3570.3996 -3570.3996 -16.062047 -3.455326 -23.097667 -21.633147 -3570.3996 0 1730200 -3570.3996 -3570.3996 -0.5150809 -1.9583068 0.16893389 0.24413015 -3570.3996 0 1730300 -3570.3996 -3570.3996 0.00012676009 -0.00011904619 -0.00012383245 0.0006231589 -3570.3996 0 1730400 -3570.3996 -3570.3996 0.0018393312 0.0017537695 0.0014104491 0.002353775 -3570.3996 0 1730500 -3570.3996 -3570.3996 -4.0185821e-07 -5.8997228e-06 -5.3706401e-06 1.0064788e-05 -3570.3996 0 1730600 -3570.3996 -3570.3996 1.4248602e-07 -1.8292101e-08 3.8323897e-07 6.2511184e-08 -3570.3996 0 1730643 -3570.3996 -3570.3996 -1.3865967e-07 -2.788154e-08 -1.9223868e-07 -1.9585881e-07 -3570.3996 0 Loop time of 1.57059 on 1 procs for 853 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 = -3570.33865486 -3570.39959449 -3570.39959449 Force two-norm initial, final = 18.3756 3.05528e-10 Force max component initial, final = 16.2822 2.07065e-10 Final line search alpha, max atom move = 1 2.07065e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 71.30 Neigh | 0.2484 | 0.2484 | 0.2484 | 0.0 | 15.82 Comm | 0.065343 | 0.065343 | 0.065343 | 0.0 | 4.16 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.07 Other | | 0.1357 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1730643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730643 -3570.9056 -3570.9056 -2273.8693 4553.6249 -4407.8276 -6967.4051 -3570.9056 0 1730700 -3570.9179 -3570.9179 -492.23021 -73.103889 -517.82635 -885.7604 -3570.9179 0 1730800 -3570.9184 -3570.9184 -35.671382 -50.055756 -11.607033 -45.351357 -3570.9184 0 1730900 -3570.9185 -3570.9185 8.9299131 24.560394 -6.5583828 8.7877282 -3570.9185 0 1731000 -3570.9185 -3570.9185 1.0379987 1.2765571 0.56266795 1.2747711 -3570.9185 0 1731100 -3570.9185 -3570.9185 0.029784099 0.0015959896 0.0073117183 0.080444588 -3570.9185 0 1731200 -3570.9185 -3570.9185 0.0050053477 0.0095032687 -0.0047243621 0.010237137 -3570.9185 0 1731300 -3570.9185 -3570.9185 0.00030882162 0.00038872728 0.00055071256 -1.2974969e-05 -3570.9185 0 1731400 -3570.9185 -3570.9185 -3.7975185e-05 -2.9229349e-05 -4.5634141e-05 -3.9062063e-05 -3570.9185 0 1731415 -3570.9185 -3570.9185 4.0182375e-06 -1.0247566e-06 9.1172943e-06 3.9621748e-06 -3570.9185 0 Loop time of 1.53055 on 1 procs for 772 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 = -3570.90562229 -3570.91845528 -3570.91845528 Force two-norm initial, final = 10.2061 1.14416e-08 Force max component initial, final = 7.36394 9.6365e-09 Final line search alpha, max atom move = 1 9.6365e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 71.21 Neigh | 0.24098 | 0.24098 | 0.24098 | 0.0 | 15.74 Comm | 0.065466 | 0.065466 | 0.065466 | 0.0 | 4.28 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.07 Other | | 0.1328 | | | 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: 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 = 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 : 1731415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731415 -3570.5265 -3570.5265 1837.8711 4195.0117 -3600.7476 4919.3492 -3570.5265 0 1731500 -3570.5326 -3570.5326 -156.07534 -216.57948 24.875162 -276.5217 -3570.5326 0 1731600 -3570.5326 -3570.5326 3.2525692 4.5284879 0.61987984 4.6093398 -3570.5326 0 1731700 -3570.5326 -3570.5326 -0.90411746 -0.81707668 -0.9259202 -0.9693555 -3570.5326 0 1731800 -3570.5326 -3570.5326 0.49727058 0.36856628 0.21549572 0.90774972 -3570.5326 0 1731900 -3570.5326 -3570.5326 -0.025752909 0.0082820145 -0.029109104 -0.056431637 -3570.5326 0 1732000 -3570.5326 -3570.5326 -0.0029870027 -0.0071209157 -0.0052574586 0.0034173663 -3570.5326 0 1732100 -3570.5326 -3570.5326 0.020460113 -0.0072025862 0.036610838 0.031972088 -3570.5326 0 1732200 -3570.5326 -3570.5326 0.00011061741 0.00010968496 0.00010197435 0.00012019293 -3570.5326 0 1732258 -3570.5326 -3570.5326 -1.7802177e-06 -1.4021214e-06 -1.1014555e-06 -2.8370762e-06 -3570.5326 0 Loop time of 1.53184 on 1 procs for 843 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 = -3570.52649629 -3570.53261266 -3570.53261266 Force two-norm initial, final = 7.98224 6.09043e-09 Force max component initial, final = 5.19883 2.99822e-09 Final line search alpha, max atom move = 1 2.99822e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1406 | 1.1406 | 1.1406 | 0.0 | 74.46 Neigh | 0.19714 | 0.19714 | 0.19714 | 0.0 | 12.87 Comm | 0.061134 | 0.061134 | 0.061134 | 0.0 | 3.99 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.08 Other | | 0.1315 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 170 Dangerous builds = 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 : 1732258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732258 -3569.1586 -3569.1586 6512.8996 3530.6066 -2228.7406 18236.833 -3569.1586 0 1732300 -3569.2286 -3569.2286 762.44121 711.60873 884.28988 691.42501 -3569.2286 0 1732400 -3569.2327 -3569.2327 124.44065 171.30375 78.217426 123.80078 -3569.2327 0 1732500 -3569.2327 -3569.2327 0.94673773 12.588125 -16.153386 6.4054746 -3569.2327 0 1732600 -3569.2327 -3569.2327 29.842128 13.157526 50.675292 25.693565 -3569.2327 0 1732700 -3569.2327 -3569.2327 -2.8789331 -2.6043939 -5.1546901 -0.87771544 -3569.2327 0 1732800 -3569.2327 -3569.2327 1.5343887 2.4509878 0.33707311 1.8151051 -3569.2327 0 1732900 -3569.2327 -3569.2327 -0.58843859 0.63789462 -0.18835025 -2.2148602 -3569.2327 0 1733000 -3569.2327 -3569.2327 -1.3223274 -2.9324507 -2.2875909 1.2530594 -3569.2327 0 1733100 -3569.2327 -3569.2327 0.015289336 0.00089112932 -0.06932128 0.11429816 -3569.2327 0 1733194 -3569.2327 -3569.2327 0.0035960248 0.017890885 0.0030250663 -0.010127877 -3569.2327 0 Loop time of 1.77859 on 1 procs for 936 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 = -3569.15862485 -3569.23273066 -3569.23273066 Force two-norm initial, final = 20.6227 2.2317e-05 Force max component initial, final = 19.2743 1.89135e-05 Final line search alpha, max atom move = 1 1.89135e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 72.58 Neigh | 0.23621 | 0.23621 | 0.23621 | 0.0 | 13.28 Comm | 0.072594 | 0.072594 | 0.072594 | 0.0 | 4.08 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.02 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.08 Other | | 0.1771 | | | 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: 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 = 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 : 1733194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733194 -3567.0583 -3567.0583 10164.224 2230.4035 -1023.2936 29285.562 -3567.0583 0 1733200 -3567.1804 -3567.1804 -1461.4346 198.07338 -1098.9565 -3483.4207 -3567.1804 0 1733300 -3567.2394 -3567.2394 776.64204 1128.4311 1483.6713 -282.17633 -3567.2394 0 1733400 -3567.2407 -3567.2407 1.2681163 47.905546 46.017929 -90.119126 -3567.2407 0 1733500 -3567.2407 -3567.2407 3.81285 4.7386075 2.8189504 3.8809921 -3567.2407 0 1733600 -3567.2407 -3567.2407 -4.9389061 0.14601257 -7.6634454 -7.2992855 -3567.2407 0 1733700 -3567.2407 -3567.2407 -5.8514285 -1.8282764 -7.8908564 -7.8351527 -3567.2407 0 1733800 -3567.2407 -3567.2407 0.15133446 1.5373776 -1.0313532 -0.052021035 -3567.2407 0 1733900 -3567.2407 -3567.2407 -0.40405502 -0.43947905 -0.46829341 -0.30439259 -3567.2407 0 1734000 -3567.2407 -3567.2407 0.02481569 0.013803598 0.047575639 0.013067833 -3567.2407 0 1734100 -3567.2407 -3567.2407 0.0090885302 0.064625948 -0.047628748 0.01026839 -3567.2407 0 1734200 -3567.2407 -3567.2407 0.04243735 0.02346234 0.050791532 0.053058179 -3567.2407 0 1734300 -3567.2407 -3567.2407 0.0014090829 -0.0017370962 -0.050477723 0.056442067 -3567.2407 0 1734400 -3567.2407 -3567.2407 2.6583446e-05 2.8752593e-05 2.2846769e-05 2.8150976e-05 -3567.2407 0 1734488 -3567.2407 -3567.2407 -5.7887041e-09 -3.5375077e-07 -4.2195937e-07 7.5834403e-07 -3567.2407 0 Loop time of 2.36811 on 1 procs for 1294 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 = -3567.05834813 -3567.24068611 -3567.24068611 Force two-norm initial, final = 32.456 1.00724e-09 Force max component initial, final = 30.9593 8.01618e-10 Final line search alpha, max atom move = 1 8.01618e-10 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 71.61 Neigh | 0.36097 | 0.36097 | 0.36097 | 0.0 | 15.24 Comm | 0.098266 | 0.098266 | 0.098266 | 0.0 | 4.15 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.02 Modify | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.07 Other | | 0.2108 | | | 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: 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 = 314 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 : 1734488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734488 -3564.6148 -3564.6148 12240.383 666.29557 -53.051741 36107.905 -3564.6148 0 1734500 -3564.8304 -3564.8304 -35.70954 312.09127 1006.065 -1425.2849 -3564.8304 0 1734600 -3564.8794 -3564.8794 -550.76704 -289.52434 -1094.4837 -268.29304 -3564.8794 0 1734700 -3564.8807 -3564.8807 20.173147 15.516275 21.697283 23.305882 -3564.8807 0 1734800 -3564.8808 -3564.8808 -8.1286941 10.89007 -9.6639774 -25.612175 -3564.8808 0 1734900 -3564.8808 -3564.8808 2.6160005 -0.18687141 4.3375374 3.6973355 -3564.8808 0 1735000 -3564.8808 -3564.8808 -0.052417885 0.18627764 0.36197443 -0.70550572 -3564.8808 0 1735100 -3564.8808 -3564.8808 -0.0065818662 0.0094841967 -0.002449737 -0.026780058 -3564.8808 0 1735200 -3564.8808 -3564.8808 -1.3858962e-05 -3.5982508e-05 -2.15677e-05 1.5973323e-05 -3564.8808 0 1735237 -3564.8808 -3564.8808 1.8433557e-06 3.1649938e-06 6.7874392e-07 1.6863294e-06 -3564.8808 0 Loop time of 1.45938 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.61480034 -3564.88076594 -3564.88076594 Force two-norm initial, final = 39.8808 2.4873e-08 Force max component initial, final = 38.1866 6.82741e-09 Final line search alpha, max atom move = 1 6.82741e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98544 | 0.98544 | 0.98544 | 0.0 | 67.52 Neigh | 0.28212 | 0.28212 | 0.28212 | 0.0 | 19.33 Comm | 0.064943 | 0.064943 | 0.064943 | 0.0 | 4.45 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.08 Other | | 0.1254 | | | 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: 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 = 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 : 1735237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735237 -3562.1445 -3562.1445 12945.158 -512.57644 601.35948 38746.69 -3562.1445 0 1735300 -3562.4316 -3562.4316 332.18642 184.65384 561.63335 250.27208 -3562.4316 0 1735400 -3562.44 -3562.44 -158.81452 -206.68649 -147.57596 -122.18112 -3562.44 0 1735500 -3562.4403 -3562.4403 35.711811 43.166556 0.88224662 63.08663 -3562.4403 0 1735600 -3562.4404 -3562.4404 -5.4663476 -21.753277 19.292325 -13.938091 -3562.4404 0 1735700 -3562.4404 -3562.4404 -1.0294431 3.6266535 -4.4578061 -2.2571766 -3562.4404 0 1735800 -3562.4404 -3562.4404 0.77980999 1.8417547 -0.29564389 0.79331921 -3562.4404 0 1735900 -3562.4404 -3562.4404 -0.17482534 0.25712472 -0.35101389 -0.43058684 -3562.4404 0 1736000 -3562.4404 -3562.4404 -0.14412891 -0.24773806 -0.11819692 -0.066451767 -3562.4404 0 1736012 -3562.4404 -3562.4404 0.00028343055 -0.00076520934 -0.0064905205 0.0081060215 -3562.4404 0 Loop time of 1.64973 on 1 procs for 775 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 = -3562.14447127 -3562.44037559 -3562.44037559 Force two-norm initial, final = 42.7606 3.37227e-05 Force max component initial, final = 40.9971 8.57625e-06 Final line search alpha, max atom move = 1 8.57625e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 67.36 Neigh | 0.3183 | 0.3183 | 0.3183 | 0.0 | 19.29 Comm | 0.072153 | 0.072153 | 0.072153 | 0.0 | 4.37 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.02 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.09 Other | | 0.1462 | | | 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: 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 = 276 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736012 -3559.8307 -3559.8307 12540.557 -1250.9298 887.79138 37984.808 -3559.8307 0 1736100 -3560.1085 -3560.1085 -906.27253 -495.65731 540.44405 -2763.6043 -3560.1085 0 1736200 -3560.1098 -3560.1098 -22.548572 -36.997659 -35.373933 4.7258771 -3560.1098 0 1736300 -3560.1098 -3560.1098 -7.136222 -16.485916 -4.3838329 -0.53891686 -3560.1098 0 1736400 -3560.1098 -3560.1098 -2.3263833 7.6569664 -10.527119 -4.1089976 -3560.1098 0 1736500 -3560.1098 -3560.1098 1.6580641 1.3931812 2.8916251 0.68938596 -3560.1098 0 1736600 -3560.1098 -3560.1098 2.0282926 1.9262007 3.6509803 0.50769664 -3560.1098 0 1736700 -3560.1098 -3560.1098 -0.03890141 -0.12118679 0.21422322 -0.20974066 -3560.1098 0 1736715 -3560.1098 -3560.1098 -0.16696426 0.0064177271 -0.26584211 -0.24146839 -3560.1098 0 Loop time of 1.45978 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 = -3559.83067376 -3560.10982878 -3560.10982878 Force two-norm initial, final = 41.9135 0.000503923 Force max component initial, final = 40.212 0.00028156 Final line search alpha, max atom move = 1 0.00028156 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96628 | 0.96628 | 0.96628 | 0.0 | 66.19 Neigh | 0.30785 | 0.30785 | 0.30785 | 0.0 | 21.09 Comm | 0.062291 | 0.062291 | 0.062291 | 0.0 | 4.27 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.07 Other | | 0.1221 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 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 : 1736715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736715 -3557.761 -3557.761 11533.426 -1723.5276 976.82627 35346.979 -3557.761 0 1736800 -3557.9964 -3557.9964 867.74585 1207.0033 1177.5528 218.68148 -3557.9964 0 1736900 -3557.9989 -3557.9989 -12.308185 37.801208 16.057377 -90.783141 -3557.9989 0 1737000 -3557.999 -3557.999 27.734451 69.817385 13.113945 0.27202452 -3557.999 0 1737100 -3557.999 -3557.999 0.14874092 -0.069949661 -0.076932912 0.59310535 -3557.999 0 1737137 -3557.999 -3557.999 0.072376697 -0.20896738 0.5501512 -0.12405373 -3557.999 0 Loop time of 0.990022 on 1 procs for 422 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 = -3557.76097851 -3557.99895501 -3557.99895501 Force two-norm initial, final = 38.9858 0.000979781 Force max component initial, final = 37.4392 0.000582978 Final line search alpha, max atom move = 1 0.000582978 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56836 | 0.56836 | 0.56836 | 0.0 | 57.41 Neigh | 0.29793 | 0.29793 | 0.29793 | 0.0 | 30.09 Comm | 0.046488 | 0.046488 | 0.046488 | 0.0 | 4.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.07643 | | | 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: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 255 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737137 -3555.979 -3555.979 9987.3818 -1979.6722 993.50047 30948.317 -3555.979 0 1737200 -3556.1602 -3556.1602 151.07689 -128.00736 -116.15655 697.39457 -3556.1602 0 1737300 -3556.1634 -3556.1634 110.40772 196.37052 342.35399 -207.50135 -3556.1634 0 1737400 -3556.1635 -3556.1635 1.1779876 -2.9375546 -2.4153124 8.8868296 -3556.1635 0 1737500 -3556.1635 -3556.1635 -13.340696 -3.7935577 -14.288678 -21.939852 -3556.1635 0 1737600 -3556.1635 -3556.1635 1.6137605 0.55959131 1.3179638 2.9637263 -3556.1635 0 1737700 -3556.1635 -3556.1635 0.0055538467 1.6229468 -2.316725 0.71043975 -3556.1635 0 1737800 -3556.1635 -3556.1635 -0.052111521 0.543883 -0.72403163 0.023814066 -3556.1635 0 1737900 -3556.1635 -3556.1635 0.21541705 0.19648482 0.22569458 0.22407175 -3556.1635 0 1738000 -3556.1635 -3556.1635 -0.0042576671 -0.007087723 -0.011092833 0.0054075551 -3556.1635 0 1738100 -3556.1635 -3556.1635 0.0020432949 0.0065565765 -0.010085588 0.0096588966 -3556.1635 0 1738200 -3556.1635 -3556.1635 -3.6603432e-05 -0.00020044469 -0.00011690354 0.00020753793 -3556.1635 0 1738276 -3556.1635 -3556.1635 3.7539461e-07 7.1929566e-06 -1.3486447e-06 -4.7181281e-06 -3556.1635 0 Loop time of 2.15039 on 1 procs for 1139 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 = -3555.97898297 -3556.16354473 -3556.16354473 Force two-norm initial, final = 34.1689 9.34446e-09 Force max component initial, final = 32.7968 7.62651e-09 Final line search alpha, max atom move = 1 7.62651e-09 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 71.91 Neigh | 0.31947 | 0.31947 | 0.31947 | 0.0 | 14.86 Comm | 0.092813 | 0.092813 | 0.092813 | 0.0 | 4.32 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.02 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.08 Other | | 0.1895 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738276 -3554.4828 -3554.4828 8335.4576 -2050.094 764.79891 26291.668 -3554.4828 0 1738300 -3554.6035 -3554.6035 253.45772 34.592679 558.7889 166.99159 -3554.6035 0 1738400 -3554.6169 -3554.6169 -219.38289 -298.13356 -250.86615 -109.14896 -3554.6169 0 1738500 -3554.617 -3554.617 -49.70483 -87.592719 -111.28236 49.760585 -3554.617 0 1738600 -3554.617 -3554.617 -1.1568497 -12.654806 7.5729432 1.6113141 -3554.617 0 1738700 -3554.617 -3554.617 0.69184488 3.5805044 0.80693215 -2.3119019 -3554.617 0 1738800 -3554.617 -3554.617 -0.12321837 -0.10830072 -0.14263959 -0.1187148 -3554.617 0 1738900 -3554.617 -3554.617 -0.077902133 -0.18799894 -0.025488317 -0.020219138 -3554.617 0 1739000 -3554.617 -3554.617 0.00059509129 0.0020782373 -0.00093001532 0.00063705187 -3554.617 0 1739100 -3554.617 -3554.617 8.960411e-07 1.8816277e-08 4.3043061e-06 -1.6349991e-06 -3554.617 0 1739166 -3554.617 -3554.617 5.1763684e-08 7.5976994e-08 1.9425069e-08 5.988899e-08 -3554.617 0 Loop time of 1.95687 on 1 procs for 890 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 = -3554.48284548 -3554.61703073 -3554.61703073 Force two-norm initial, final = 29.0425 1.40709e-10 Force max component initial, final = 27.8746 8.05867e-11 Final line search alpha, max atom move = 1 8.05867e-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 | 68.49 Neigh | 0.35012 | 0.35012 | 0.35012 | 0.0 | 17.89 Comm | 0.081608 | 0.081608 | 0.081608 | 0.0 | 4.17 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.08 Other | | 0.183 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 262 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 : 1739166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739166 -3553.2683 -3553.2683 6726.0066 -1919.0466 682.94014 21414.126 -3553.2683 0 1739200 -3553.3536 -3553.3536 -333.48551 -364.91822 -459.18205 -176.35626 -3553.3536 0 1739300 -3553.3586 -3553.3586 0.57861842 -15.621058 14.58836 2.7685534 -3553.3586 0 1739400 -3553.3587 -3553.3587 -1.2379861 11.508557 -9.0004929 -6.2220224 -3553.3587 0 1739500 -3553.3587 -3553.3587 -16.745591 -41.656656 18.085889 -26.666005 -3553.3587 0 1739600 -3553.3587 -3553.3587 -4.2078737 4.3816914 -3.6039505 -13.401362 -3553.3587 0 1739700 -3553.3587 -3553.3587 -0.20679983 -2.2894749 0.45962029 1.2094552 -3553.3587 0 1739735 -3553.3587 -3553.3587 0.039593463 0.05800204 0.082135395 -0.021357046 -3553.3587 0 Loop time of 1.32534 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.26826919 -3553.35869096 -3553.35869096 Force two-norm initial, final = 23.677 0.000182914 Force max component initial, final = 22.7122 8.71397e-05 Final line search alpha, max atom move = 1 8.71397e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87417 | 0.87417 | 0.87417 | 0.0 | 65.96 Neigh | 0.26839 | 0.26839 | 0.26839 | 0.0 | 20.25 Comm | 0.059866 | 0.059866 | 0.059866 | 0.0 | 4.52 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.09 Other | | 0.1215 | | | 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: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 200 Dangerous builds = 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 : 1739735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739735 -3552.3255 -3552.3255 5318.5025 -1424.6342 617.23819 16762.904 -3552.3255 0 1739800 -3552.3797 -3552.3797 -137.03457 -127.11864 -366.78535 82.800282 -3552.3797 0 1739900 -3552.3812 -3552.3812 20.214529 -0.03077697 42.49406 18.180304 -3552.3812 0 1740000 -3552.3812 -3552.3812 0.51818117 9.4650169 -11.752691 3.8422176 -3552.3812 0 1740100 -3552.3812 -3552.3812 0.30335732 -0.26518005 1.0012099 0.17404207 -3552.3812 0 1740200 -3552.3812 -3552.3812 0.33242491 0.44135345 -1.747437 2.3033583 -3552.3812 0 1740300 -3552.3812 -3552.3812 0.070198344 0.30758373 -0.20956056 0.11257187 -3552.3812 0 1740400 -3552.3812 -3552.3812 0.071872446 0.0096835187 0.13936916 0.066564662 -3552.3812 0 1740500 -3552.3812 -3552.3812 -0.00031348716 -0.0042644333 0.0031086841 0.00021528771 -3552.3812 0 1740600 -3552.3812 -3552.3812 -4.0202207e-07 -5.3356053e-07 -9.3195732e-07 2.5945162e-07 -3552.3812 0 1740700 -3552.3812 -3552.3812 2.6807357e-06 4.0568717e-06 2.9300003e-06 1.055335e-06 -3552.3812 0 1740729 -3552.3812 -3552.3812 -1.7705291e-07 -5.9473436e-08 -8.0740854e-07 3.3572325e-07 -3552.3812 0 Loop time of 2.14409 on 1 procs for 994 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.32551666 -3552.38121664 -3552.38121664 Force two-norm initial, final = 18.5193 9.47073e-10 Force max component initial, final = 17.7848 8.56834e-10 Final line search alpha, max atom move = 1 8.56834e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 71.41 Neigh | 0.30541 | 0.30541 | 0.30541 | 0.0 | 14.24 Comm | 0.094298 | 0.094298 | 0.094298 | 0.0 | 4.40 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.09 Other | | 0.211 | | | 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: 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 = 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 : 1740729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740729 -3551.6469 -3551.6469 3718.4683 -1250.9339 380.4779 12025.861 -3551.6469 0 1740800 -3551.6755 -3551.6755 -112.31461 -612.636 425.21941 -149.52723 -3551.6755 0 1740900 -3551.676 -3551.676 9.929418 15.110396 -14.126738 28.804596 -3551.676 0 1741000 -3551.676 -3551.676 -3.3818275 13.467525 -7.1562288 -16.456778 -3551.676 0 1741100 -3551.676 -3551.676 -0.4085812 -1.0366836 0.83103819 -1.0200982 -3551.676 0 1741200 -3551.676 -3551.676 1.2882315 0.16436124 2.1638867 1.5364465 -3551.676 0 1741300 -3551.676 -3551.676 -0.49851402 -0.43567025 -0.094586017 -0.9652858 -3551.676 0 1741400 -3551.676 -3551.676 0.0151584 0.23224048 -0.1717207 -0.01504458 -3551.676 0 1741491 -3551.676 -3551.676 0.031392754 0.049513194 0.033966474 0.010698594 -3551.676 0 Loop time of 1.726 on 1 procs for 762 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 = -3551.64685571 -3551.67602267 -3551.67602267 Force two-norm initial, final = 13.3055 0.000105698 Force max component initial, final = 12.7624 5.25565e-05 Final line search alpha, max atom move = 1 5.25565e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 69.49 Neigh | 0.28325 | 0.28325 | 0.28325 | 0.0 | 16.41 Comm | 0.074862 | 0.074862 | 0.074862 | 0.0 | 4.34 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.08 Other | | 0.1669 | | | 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: 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 = 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 : 1741491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741491 -3551.2224 -3551.2224 2289.1685 -851.29814 215.91843 7502.8851 -3551.2224 0 1741500 -3551.2309 -3551.2309 -1788.4878 984.5436 -6623.557 273.54992 -3551.2309 0 1741600 -3551.2338 -3551.2338 -70.364788 -186.65007 -61.69345 37.249157 -3551.2338 0 1741700 -3551.2339 -3551.2339 -9.5156213 -20.23679 6.5465992 -14.856673 -3551.2339 0 1741800 -3551.2339 -3551.2339 -3.3325778 -0.069549348 -7.9667927 -1.9613913 -3551.2339 0 1741900 -3551.2339 -3551.2339 -4.3825789 -2.7837425 -2.9866868 -7.3773073 -3551.2339 0 1742000 -3551.2339 -3551.2339 -0.035019152 -0.1477241 -0.060903499 0.10357015 -3551.2339 0 1742100 -3551.2339 -3551.2339 -0.0062285208 -0.0155294 -0.0093995436 0.006243381 -3551.2339 0 1742200 -3551.2339 -3551.2339 -1.5802113e-05 0.00017910989 0.00013756875 -0.00036408497 -3551.2339 0 1742300 -3551.2339 -3551.2339 -1.8292542e-06 7.0689633e-07 -2.74128e-06 -3.4533788e-06 -3551.2339 0 1742328 -3551.2339 -3551.2339 -6.7986873e-08 -8.1065004e-09 -2.2997656e-08 -1.7285646e-07 -3551.2339 0 Loop time of 1.79358 on 1 procs for 837 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 = -3551.22239917 -3551.23389522 -3551.23389522 Force two-norm initial, final = 8.30599 2.85517e-10 Force max component initial, final = 7.9639 1.83477e-10 Final line search alpha, max atom move = 1 1.83477e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 71.53 Neigh | 0.24601 | 0.24601 | 0.24601 | 0.0 | 13.72 Comm | 0.084711 | 0.084711 | 0.084711 | 0.0 | 4.72 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.02 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.09 Other | | 0.1779 | | | 9.92 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: 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 = 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 : 1742328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742328 -3551.0487 -3551.0487 1099.8816 -138.38708 260.12493 3177.9069 -3551.0487 0 1742400 -3551.0508 -3551.0508 6.0585078 -5.1904914 -8.0947503 31.460765 -3551.0508 0 1742500 -3551.0508 -3551.0508 2.1049367 -3.0088146 -6.3098784 15.633503 -3551.0508 0 1742600 -3551.0508 -3551.0508 -2.1326551 -8.5843163 -0.77856784 2.9649187 -3551.0508 0 1742700 -3551.0508 -3551.0508 -0.99976028 -0.7626508 -1.5027611 -0.73386892 -3551.0508 0 1742800 -3551.0508 -3551.0508 0.045013742 -0.034967022 0.046939995 0.12306825 -3551.0508 0 1742900 -3551.0508 -3551.0508 0.048683269 0.0077491084 0.051292647 0.087008051 -3551.0508 0 1743000 -3551.0508 -3551.0508 0.17675612 0.15522472 0.31859682 0.056446833 -3551.0508 0 1743100 -3551.0508 -3551.0508 -0.010952822 -0.0025586746 -0.006714594 -0.023585196 -3551.0508 0 1743120 -3551.0508 -3551.0508 -0.00028361097 -0.0006836916 -0.002575979 0.0024088377 -3551.0508 0 Loop time of 1.88278 on 1 procs for 792 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 = -3551.04874134 -3551.05079564 -3551.05079564 Force two-norm initial, final = 3.50554 4.22364e-06 Force max component initial, final = 3.37357 2.73472e-06 Final line search alpha, max atom move = 1 2.73472e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 75.68 Neigh | 0.18376 | 0.18376 | 0.18376 | 0.0 | 9.76 Comm | 0.073767 | 0.073767 | 0.073767 | 0.0 | 3.92 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.11 Other | | 0.1979 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1743120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743120 -3551.1241 -3551.1241 -346.7506 165.31876 -41.135306 -1164.4352 -3551.1241 0 1743200 -3551.1244 -3551.1244 7.1588048 5.1499157 6.4980434 9.8284553 -3551.1244 0 1743300 -3551.1244 -3551.1244 -2.3039566 1.1289213 -4.3005501 -3.7402409 -3551.1244 0 1743400 -3551.1244 -3551.1244 0.10837211 0.3071049 0.13274697 -0.11473554 -3551.1244 0 1743500 -3551.1244 -3551.1244 -3.2574601e-05 7.4838695e-06 -0.00061788807 0.0005126804 -3551.1244 0 1743578 -3551.1244 -3551.1244 -1.4244328e-05 -2.61371e-05 1.1453236e-05 -2.8049122e-05 -3551.1244 0 Loop time of 1.00552 on 1 procs for 458 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 = -3551.12407709 -3551.12437008 -3551.12437008 Force two-norm initial, final = 1.29505 4.28683e-08 Force max component initial, final = 1.2362 2.97778e-08 Final line search alpha, max atom move = 1 2.97778e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7173 | 0.7173 | 0.7173 | 0.0 | 71.34 Neigh | 0.13757 | 0.13757 | 0.13757 | 0.0 | 13.68 Comm | 0.045403 | 0.045403 | 0.045403 | 0.0 | 4.52 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.09 Other | | 0.1041 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743578 -3551.4478 -3551.4478 -1594.589 626.39652 -83.331426 -5326.832 -3551.4478 0 1743600 -3551.4532 -3551.4532 146.16466 209.49365 54.154729 174.84562 -3551.4532 0 1743700 -3551.4539 -3551.4539 32.734665 93.754163 77.144739 -72.694908 -3551.4539 0 1743800 -3551.4539 -3551.4539 5.3209332 9.1761739 14.518683 -7.7320573 -3551.4539 0 1743900 -3551.4539 -3551.4539 5.9697253 -5.3023652 8.2810156 14.930525 -3551.4539 0 1744000 -3551.4539 -3551.4539 0.037236865 0.54674537 -0.11629393 -0.31874085 -3551.4539 0 1744100 -3551.4539 -3551.4539 -0.073104157 0.65216444 0.29340864 -1.1648855 -3551.4539 0 1744200 -3551.4539 -3551.4539 0.39155234 0.74085616 -0.0080944293 0.44189529 -3551.4539 0 1744233 -3551.4539 -3551.4539 0.071805013 0.2335019 -0.046084198 0.027997337 -3551.4539 0 Loop time of 1.45475 on 1 procs for 655 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 = -3551.44775379 -3551.45390855 -3551.45390855 Force two-norm initial, final = 5.89914 0.000266219 Force max component initial, final = 5.65502 0.000247864 Final line search alpha, max atom move = 1 0.000247864 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 68.94 Neigh | 0.24535 | 0.24535 | 0.24535 | 0.0 | 16.87 Comm | 0.064268 | 0.064268 | 0.064268 | 0.0 | 4.42 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.08 Other | | 0.1407 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 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 : 1744233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744233 -3552.0248 -3552.0248 -2875.8895 1027.9257 -251.73954 -9403.8547 -3552.0248 0 1744300 -3552.0436 -3552.0436 185.51858 449.26203 390.14594 -282.85222 -3552.0436 0 1744400 -3552.0443 -3552.0443 -19.263562 102.00219 -164.58107 4.7881921 -3552.0443 0 1744500 -3552.0443 -3552.0443 -12.497308 -18.791076 8.714578 -27.415426 -3552.0443 0 1744600 -3552.0443 -3552.0443 0.51319938 -3.458013 2.8451649 2.1524462 -3552.0443 0 1744700 -3552.0443 -3552.0443 -0.85815644 -1.4258762 -0.71694308 -0.43165006 -3552.0443 0 1744800 -3552.0443 -3552.0443 0.15067587 0.17444028 0.11045301 0.16713431 -3552.0443 0 1744900 -3552.0443 -3552.0443 -0.016703898 -0.021907905 -0.031382142 0.0031783514 -3552.0443 0 1745000 -3552.0443 -3552.0443 -0.024504479 -0.045518429 -0.00031427627 -0.027680732 -3552.0443 0 1745100 -3552.0443 -3552.0443 -3.190461e-07 6.6995461e-08 -4.0837988e-07 -6.1575389e-07 -3552.0443 0 1745136 -3552.0443 -3552.0443 -2.7998867e-08 -1.8118741e-07 -2.0914221e-07 3.0633303e-07 -3552.0443 0 Loop time of 1.96081 on 1 procs for 903 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 = -3552.02477686 -3552.04426657 -3552.04426657 Force two-norm initial, final = 10.4069 1.05916e-09 Force max component initial, final = 9.98234 3.25178e-10 Final line search alpha, max atom move = 1 3.25178e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3658 | 1.3658 | 1.3658 | 0.0 | 69.65 Neigh | 0.30137 | 0.30137 | 0.30137 | 0.0 | 15.37 Comm | 0.085736 | 0.085736 | 0.085736 | 0.0 | 4.37 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.02 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.07 Other | | 0.2062 | | | 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: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 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 : 1745136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745136 -3552.8608 -3552.8608 -4248.3423 1134.1827 -443.50908 -13435.701 -3552.8608 0 1745200 -3552.9002 -3552.9002 -88.578929 21.491984 -131.43718 -155.79159 -3552.9002 0 1745300 -3552.9013 -3552.9013 4.9611445 -6.2230075 18.478602 2.6278391 -3552.9013 0 1745400 -3552.9013 -3552.9013 -0.71438572 -5.1302849 2.2460505 0.74107719 -3552.9013 0 1745500 -3552.9013 -3552.9013 -45.330054 -43.742521 -19.241438 -73.006201 -3552.9013 0 1745600 -3552.9013 -3552.9013 1.4797974 2.1282348 1.2375389 1.0736185 -3552.9013 0 1745700 -3552.9013 -3552.9013 -0.43101537 1.0394935 -3.9659894 1.6334498 -3552.9013 0 1745800 -3552.9013 -3552.9013 0.27158114 0.071558961 0.59778883 0.14539562 -3552.9013 0 1745900 -3552.9013 -3552.9013 0.0049446871 0.0049717882 0.0079767521 0.0018855212 -3552.9013 0 1746000 -3552.9013 -3552.9013 0.00053852509 0.00051493003 0.00054360099 0.00055704426 -3552.9013 0 1746100 -3552.9013 -3552.9013 9.6637856e-05 6.9286692e-05 1.3883863e-05 0.00020674301 -3552.9013 0 1746200 -3552.9013 -3552.9013 2.7312378e-05 -0.00032367637 0.00038659833 1.9015173e-05 -3552.9013 0 1746258 -3552.9013 -3552.9013 -8.639448e-07 -1.5759009e-06 1.0740046e-08 -1.0266735e-06 -3552.9013 0 Loop time of 2.41867 on 1 procs for 1122 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 = -3552.86082254 -3552.90128987 -3552.90128987 Force two-norm initial, final = 14.8373 2.17973e-09 Force max component initial, final = 14.26 1.67216e-09 Final line search alpha, max atom move = 1 1.67216e-09 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.755 | 1.755 | 1.755 | 0.0 | 72.56 Neigh | 0.31296 | 0.31296 | 0.31296 | 0.0 | 12.94 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 4.27 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.02 Modify | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.08 Other | | 0.245 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 234 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 : 1746258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746258 -3553.9658 -3553.9658 -5500.818 1436.2294 -617.85567 -17320.828 -3553.9658 0 1746300 -3554.0299 -3554.0299 -934.86059 -1196.9918 -244.45285 -1363.1371 -3554.0299 0 1746400 -3554.0345 -3554.0345 62.782547 9.6044622 116.55599 62.187192 -3554.0345 0 1746500 -3554.0345 -3554.0345 -62.872246 -31.83526 -174.21845 17.436968 -3554.0345 0 1746600 -3554.0345 -3554.0345 -7.3567029 -11.429816 -4.3078228 -6.3324703 -3554.0345 0 1746700 -3554.0345 -3554.0345 -4.850823 0.47313976 -17.73382 2.7082109 -3554.0345 0 1746800 -3554.0345 -3554.0345 -0.59695419 -0.75441285 -0.27195808 -0.76449163 -3554.0345 0 1746804 -3554.0345 -3554.0345 -0.40791631 -0.30319418 -0.54960018 -0.37095456 -3554.0345 0 Loop time of 1.28849 on 1 procs for 546 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 = -3553.96584544 -3554.03454893 -3554.03454893 Force two-norm initial, final = 19.1304 0.00103016 Force max component initial, final = 18.3792 0.000583025 Final line search alpha, max atom move = 1 0.000583025 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82406 | 0.82406 | 0.82406 | 0.0 | 63.96 Neigh | 0.2905 | 0.2905 | 0.2905 | 0.0 | 22.55 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 4.45 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.08 Other | | 0.1153 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 220 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 : 1746804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746804 -3555.3482 -3555.3482 -6705.8138 1609.397 -664.64614 -21062.192 -3555.3482 0 1746900 -3555.4515 -3555.4515 -1657.0814 -2089.4178 -1388.0095 -1493.817 -3555.4515 0 1747000 -3555.452 -3555.452 10.270975 5.0095211 8.765747 17.037658 -3555.452 0 1747100 -3555.4521 -3555.4521 -2.8513059 -6.8626698 -2.41225 0.72100214 -3555.4521 0 1747200 -3555.4521 -3555.4521 -0.0014101779 -0.19397093 0.057919783 0.13182061 -3555.4521 0 1747300 -3555.4521 -3555.4521 0.14079221 0.30033357 0.27637299 -0.15432994 -3555.4521 0 1747347 -3555.4521 -3555.4521 0.011195326 0.21846459 0.028758772 -0.21363738 -3555.4521 0 Loop time of 1.67544 on 1 procs for 543 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 = -3555.34820028 -3555.4520681 -3555.4520681 Force two-norm initial, final = 23.2537 0.000334111 Force max component initial, final = 22.3424 0.000231649 Final line search alpha, max atom move = 1 0.000231649 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 66.71 Neigh | 0.32509 | 0.32509 | 0.32509 | 0.0 | 19.40 Comm | 0.096108 | 0.096108 | 0.096108 | 0.0 | 5.74 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.06 Other | | 0.1354 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1747347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747347 -3557.0144 -3557.0144 -7870.4043 1653.3597 -759.94397 -24504.629 -3557.0144 0 1747400 -3557.1498 -3557.1498 270.58122 -1813.7505 2005.1278 620.36634 -3557.1498 0 1747500 -3557.159 -3557.159 3.0487899 50.204241 -222.47833 181.42046 -3557.159 0 1747600 -3557.1593 -3557.1593 23.088777 1.9405867 101.7673 -34.441552 -3557.1593 0 1747700 -3557.1593 -3557.1593 36.254756 57.814026 5.449763 45.500478 -3557.1593 0 1747800 -3557.1593 -3557.1593 -1.2192586 -2.9262069 -1.9785575 1.2469886 -3557.1593 0 1747900 -3557.1593 -3557.1593 -0.061462174 -0.080739544 0.021680207 -0.12532718 -3557.1593 0 1748000 -3557.1593 -3557.1593 -0.16379703 -0.050016224 -0.37401379 -0.067361092 -3557.1593 0 1748100 -3557.1593 -3557.1593 0.0016693326 -0.00061541708 0.0017345869 0.0038888278 -3557.1593 0 1748200 -3557.1593 -3557.1593 -0.0005965474 -0.00074848529 -0.00057083935 -0.00047031757 -3557.1593 0 1748300 -3557.1593 -3557.1593 -0.00017018457 -0.00013530442 -0.00044736839 7.2119106e-05 -3557.1593 0 1748400 -3557.1593 -3557.1593 -6.0214177e-06 -5.9820577e-06 -5.8803621e-06 -6.2018332e-06 -3557.1593 0 1748479 -3557.1593 -3557.1593 5.1574177e-08 -2.3289855e-08 6.8356532e-08 1.0965585e-07 -3557.1593 0 Loop time of 2.48255 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 = -3557.01442246 -3557.15928293 -3557.15928293 Force two-norm initial, final = 27.0518 2.52944e-10 Force max component initial, final = 25.9846 1.16279e-10 Final line search alpha, max atom move = 1 1.16279e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7448 | 1.7448 | 1.7448 | 0.0 | 70.28 Neigh | 0.37201 | 0.37201 | 0.37201 | 0.0 | 14.98 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 4.57 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.02 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.09 Other | | 0.2496 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748479 -3558.962 -3558.962 -8949.8523 1582.9234 -810.56666 -27621.914 -3558.962 0 1748500 -3559.1252 -3559.1252 -3131.3584 -118.92383 -5608.5218 -3666.6296 -3559.1252 0 1748600 -3559.1498 -3559.1498 44.565094 301.92609 -354.98405 186.75324 -3559.1498 0 1748700 -3559.1503 -3559.1503 34.579085 28.497809 9.9739001 65.265546 -3559.1503 0 1748800 -3559.1504 -3559.1504 -6.4865331 -8.5818986 -4.7384731 -6.1392277 -3559.1504 0 1748900 -3559.1504 -3559.1504 1.8367152 -1.1013227 7.2742371 -0.66276864 -3559.1504 0 1749000 -3559.1504 -3559.1504 0.11896485 0.44273067 0.90811581 -0.99395193 -3559.1504 0 1749006 -3559.1504 -3559.1504 0.58452238 1.1012544 -0.40741796 1.0597307 -3559.1504 0 Loop time of 1.34511 on 1 procs for 527 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 = -3558.96201771 -3559.15039789 -3559.15039789 Force two-norm initial, final = 30.4859 0.00193621 Force max component initial, final = 29.2775 0.00116661 Final line search alpha, max atom move = 1 0.00116661 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84002 | 0.84002 | 0.84002 | 0.0 | 62.45 Neigh | 0.31703 | 0.31703 | 0.31703 | 0.0 | 23.57 Comm | 0.06386 | 0.06386 | 0.06386 | 0.0 | 4.75 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.08 Other | | 0.1228 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 236 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 : 1749006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749006 -3561.1627 -3561.1627 -9925.8631 1206.1783 -767.81359 -30215.954 -3561.1627 0 1749100 -3561.389 -3561.389 -49.889038 -57.474402 -306.8955 214.70279 -3561.389 0 1749200 -3561.3911 -3561.3911 -51.735946 117.72968 -190.10944 -82.828086 -3561.3911 0 1749300 -3561.3911 -3561.3911 6.2805144 126.66111 29.591878 -137.41144 -3561.3911 0 1749400 -3561.3911 -3561.3911 -2.5845883 -0.34049625 -3.8726808 -3.5405879 -3561.3911 0 1749500 -3561.3912 -3561.3912 -7.6105623 -7.5370251 -12.572595 -2.722067 -3561.3912 0 1749600 -3561.3912 -3561.3912 0.0015981193 -0.044046878 0.036077265 0.012763971 -3561.3912 0 1749700 -3561.3912 -3561.3912 0.00083052676 0.00018436894 0.0014540435 0.00085316783 -3561.3912 0 1749800 -3561.3912 -3561.3912 9.6194993e-06 8.4891851e-06 1.0664983e-05 9.7043298e-06 -3561.3912 0 1749850 -3561.3912 -3561.3912 -4.7882123e-08 4.5249174e-07 -4.8780966e-08 -5.4735714e-07 -3561.3912 0 Loop time of 2.01054 on 1 procs for 844 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 = -3561.16271203 -3561.39115023 -3561.39115023 Force two-norm initial, final = 33.3247 7.95805e-10 Force max component initial, final = 32.0116 5.79906e-10 Final line search alpha, max atom move = 1 5.79906e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 64.11 Neigh | 0.42903 | 0.42903 | 0.42903 | 0.0 | 21.34 Comm | 0.09618 | 0.09618 | 0.09618 | 0.0 | 4.78 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.02 Modify | 0.0052757 | 0.0052757 | 0.0052757 | 0.0 | 0.26 Other | | 0.1908 | | | 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: 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 = 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 : 1749850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749850 -3563.5434 -3563.5434 -10488.663 643.36435 -603.63909 -31505.713 -3563.5434 0 1749900 -3563.7858 -3563.7858 -318.26902 -400.87194 -330.63628 -223.29883 -3563.7858 0 1750000 -3563.7967 -3563.7967 1143.0298 1719.8878 883.7123 825.4892 -3563.7967 0 1750100 -3563.797 -3563.797 1.57344 0.78264265 -39.368848 43.306526 -3563.797 0 1750200 -3563.797 -3563.797 -0.21016788 1.9139557 -0.31002258 -2.2344367 -3563.797 0 1750300 -3563.797 -3563.797 2.2817586 -1.043843 1.813677 6.075442 -3563.797 0 1750400 -3563.797 -3563.797 -0.19960223 -0.28553634 -0.26903862 -0.044231733 -3563.797 0 1750460 -3563.797 -3563.797 -0.21987413 -0.16271449 -0.23157839 -0.26532949 -3563.797 0 Loop time of 1.4704 on 1 procs for 610 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 = -3563.54337066 -3563.79701024 -3563.79701024 Force two-norm initial, final = 34.743 0.000479504 Force max component initial, final = 33.3608 0.000280968 Final line search alpha, max atom move = 1 0.000280968 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93284 | 0.93284 | 0.93284 | 0.0 | 63.44 Neigh | 0.33664 | 0.33664 | 0.33664 | 0.0 | 22.89 Comm | 0.068698 | 0.068698 | 0.068698 | 0.0 | 4.67 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.08 Other | | 0.1308 | | | 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: 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 = 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 : 1750460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750460 -3565.9663 -3565.9663 -10447.56 -160.27166 -187.85745 -30994.551 -3565.9663 0 1750500 -3566.1961 -3566.1961 -4772.485 -2900.8851 -8489.863 -2926.7069 -3566.1961 0 1750600 -3566.2147 -3566.2147 -45.890432 -52.077568 -44.841944 -40.751785 -3566.2147 0 1750700 -3566.2149 -3566.2149 8.0486169 61.64011 58.71357 -96.207829 -3566.2149 0 1750800 -3566.2149 -3566.2149 26.751687 -76.315843 33.476482 123.09442 -3566.2149 0 1750900 -3566.2149 -3566.2149 0.7458797 -2.056157 0.4745615 3.8192346 -3566.2149 0 1751000 -3566.2149 -3566.2149 -4.3584989 5.0165593 -10.112151 -7.9799047 -3566.2149 0 1751100 -3566.2149 -3566.2149 -0.21503913 -0.035757207 -0.28163841 -0.32772177 -3566.2149 0 1751200 -3566.2149 -3566.2149 0.12342719 0.031125907 0.20314636 0.13600932 -3566.2149 0 1751300 -3566.2149 -3566.2149 -0.010343398 0.058178514 -0.10343188 0.014223172 -3566.2149 0 1751400 -3566.2149 -3566.2149 -0.042133013 -0.03322792 -0.037128058 -0.056043062 -3566.2149 0 1751500 -3566.2149 -3566.2149 0.019078652 0.0053954898 0.028607752 0.023232713 -3566.2149 0 1751535 -3566.2149 -3566.2149 0.0075687631 -0.05725038 -0.042368193 0.12232486 -3566.2149 0 Loop time of 2.3831 on 1 procs for 1075 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 = -3565.96631418 -3566.21490073 -3566.21490073 Force two-norm initial, final = 34.1831 0.00015336 Force max component initial, final = 32.8022 0.000129469 Final line search alpha, max atom move = 1 0.000129469 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 68.35 Neigh | 0.41636 | 0.41636 | 0.41636 | 0.0 | 17.47 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 4.50 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.02 Modify | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 0.08 Other | | 0.2283 | | | 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: 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 = 320 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 : 1751535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751535 -3568.2011 -3568.2011 -9519.4323 -1341.3647 466.41621 -27683.348 -3568.2011 0 1751600 -3568.3974 -3568.3974 381.91359 66.00834 492.39021 587.34223 -3568.3974 0 1751700 -3568.4001 -3568.4001 -40.716401 5.2078843 -39.005209 -88.351878 -3568.4001 0 1751800 -3568.4003 -3568.4003 6.0375893 16.592338 6.4152748 -4.8948446 -3568.4003 0 1751900 -3568.4003 -3568.4003 0.48455707 1.2062112 5.3858268 -5.1383668 -3568.4003 0 1752000 -3568.4003 -3568.4003 -0.76500487 -3.4112393 -4.253653 5.3698777 -3568.4003 0 1752100 -3568.4003 -3568.4003 -0.84792989 -0.6344302 -0.87146303 -1.0378964 -3568.4003 0 1752200 -3568.4003 -3568.4003 0.0088626531 -0.0061579261 0.038708124 -0.0059622382 -3568.4003 0 1752300 -3568.4003 -3568.4003 -0.00037917297 -0.00098877742 0.00080750296 -0.00095624444 -3568.4003 0 1752400 -3568.4003 -3568.4003 1.1974446e-07 -3.0079651e-07 6.7291302e-07 -1.288313e-08 -3568.4003 0 1752437 -3568.4003 -3568.4003 2.4684883e-07 2.609697e-07 2.1480178e-07 2.6477503e-07 -3568.4003 0 Loop time of 2.05131 on 1 procs for 902 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.2010555 -3568.40027973 -3568.40027973 Force two-norm initial, final = 30.5838 4.66477e-10 Force max component initial, final = 29.283 2.80099e-10 Final line search alpha, max atom move = 1 2.80099e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3516 | 1.3516 | 1.3516 | 0.0 | 65.89 Neigh | 0.41157 | 0.41157 | 0.41157 | 0.0 | 20.06 Comm | 0.095156 | 0.095156 | 0.095156 | 0.0 | 4.64 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.08 Other | | 0.1909 | | | 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: 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 = 310 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752437 -3569.9236 -3569.9236 -7103.6601 -2455.9757 1619.0221 -20474.027 -3569.9236 0 1752500 -3570.03 -3570.03 1067.6561 3018.4205 -226.27537 410.82307 -3570.03 0 1752600 -3570.0329 -3570.0329 94.167424 -63.818744 218.59992 127.72109 -3570.0329 0 1752700 -3570.033 -3570.033 -101.90355 -139.09582 -102.00199 -64.612831 -3570.033 0 1752800 -3570.033 -3570.033 -0.038048117 7.4193949 3.7341764 -11.267716 -3570.033 0 1752900 -3570.033 -3570.033 -0.10136942 -0.49885466 -0.002743476 0.19748987 -3570.033 0 1753000 -3570.033 -3570.033 0.089157375 0.1290364 0.42372394 -0.28528821 -3570.033 0 1753100 -3570.033 -3570.033 -0.051285445 0.10872823 -0.19366339 -0.068921171 -3570.033 0 1753200 -3570.033 -3570.033 -0.016146157 0.031720382 0.044545987 -0.12470484 -3570.033 0 1753300 -3570.033 -3570.033 -0.0022548397 -0.0019322003 -0.0038258067 -0.0010065122 -3570.033 0 1753400 -3570.033 -3570.033 -5.6587713e-05 -7.5897403e-05 -9.9358702e-05 5.4929667e-06 -3570.033 0 1753500 -3570.033 -3570.033 5.6534588e-06 6.2459542e-06 5.3401378e-06 5.3742844e-06 -3570.033 0 1753579 -3570.033 -3570.033 1.2636991e-06 1.907345e-06 1.2897404e-06 5.9401196e-07 -3570.033 0 Loop time of 2.38207 on 1 procs for 1142 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.92362364 -3570.03302505 -3570.03302505 Force two-norm initial, final = 22.8368 2.55905e-09 Force max component initial, final = 21.6476 2.01595e-09 Final line search alpha, max atom move = 1 2.01595e-09 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6708 | 1.6708 | 1.6708 | 0.0 | 70.14 Neigh | 0.37553 | 0.37553 | 0.37553 | 0.0 | 15.76 Comm | 0.10218 | 0.10218 | 0.10218 | 0.0 | 4.29 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.07 Other | | 0.2314 | | | 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: 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 = 288 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 : 1753579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753579 -3570.8015 -3570.8015 -3581.8647 -3614.8921 2861.1635 -9991.8656 -3570.8015 0 1753600 -3570.8238 -3570.8238 -655.63959 -32.298685 -1149.217 -785.4031 -3570.8238 0 1753700 -3570.8269 -3570.8269 -123.2103 34.489984 -413.34878 9.2278979 -3570.8269 0 1753800 -3570.8271 -3570.8271 -9.8329634 13.836043 -24.497832 -18.837101 -3570.8271 0 1753900 -3570.8271 -3570.8271 0.4255215 11.152803 -12.985442 3.109204 -3570.8271 0 1754000 -3570.8271 -3570.8271 -3.2355001 -6.7021126 -2.7559581 -0.24842968 -3570.8271 0 1754100 -3570.8271 -3570.8271 0.18098096 0.34285818 0.38582309 -0.18573839 -3570.8271 0 1754200 -3570.8271 -3570.8271 0.010229201 -0.013869717 -0.02627133 0.07082865 -3570.8271 0 1754211 -3570.8271 -3570.8271 -0.012231616 -0.0020437361 -0.016179723 -0.018471389 -3570.8271 0 Loop time of 1.51872 on 1 procs for 632 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 = -3570.80147277 -3570.82709795 -3570.82709795 Force two-norm initial, final = 12.0791 2.71178e-05 Force max component initial, final = 10.5613 1.95247e-05 Final line search alpha, max atom move = 1 1.95247e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98865 | 0.98865 | 0.98865 | 0.0 | 65.10 Neigh | 0.31244 | 0.31244 | 0.31244 | 0.0 | 20.57 Comm | 0.078954 | 0.078954 | 0.078954 | 0.0 | 5.20 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.09 Other | | 0.1371 | | | 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: 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 = 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 : 1754211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754211 -3570.6816 -3570.6816 443.49244 -4781.2666 4115.8526 1995.8913 -3570.6816 0 1754300 -3570.6833 -3570.6833 -7.8804142 -32.637941 6.9309131 2.0657857 -3570.6833 0 1754400 -3570.6833 -3570.6833 -0.27634245 -4.5526642 12.443097 -8.7194606 -3570.6833 0 1754500 -3570.6833 -3570.6833 -1.928735 -3.6553917 0.27168985 -2.4025031 -3570.6833 0 1754600 -3570.6833 -3570.6833 0.095888933 0.20853188 0.23610312 -0.1569682 -3570.6833 0 1754700 -3570.6833 -3570.6833 2.653807e-05 0.00018804209 -0.00018093416 7.2506276e-05 -3570.6833 0 1754800 -3570.6833 -3570.6833 7.4816987e-07 9.2473475e-07 1.8053027e-06 -4.8552779e-07 -3570.6833 0 1754814 -3570.6833 -3570.6833 2.1168991e-08 4.5016105e-08 -1.349444e-07 1.5343527e-07 -3570.6833 0 Loop time of 1.24977 on 1 procs for 603 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 = -3570.6816133 -3570.68328724 -3570.68328724 Force two-norm initial, final = 7.02624 3.84812e-10 Force max component initial, final = 5.05299 1.62152e-10 Final line search alpha, max atom move = 1 1.62152e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91215 | 0.91215 | 0.91215 | 0.0 | 72.99 Neigh | 0.1483 | 0.1483 | 0.1483 | 0.0 | 11.87 Comm | 0.053439 | 0.053439 | 0.053439 | 0.0 | 4.28 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.08 Other | | 0.1346 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754814 -3569.7071 -3569.7071 4333.7898 -5132.9362 5102.0623 13032.243 -3569.7071 0 1754900 -3569.7471 -3569.7471 -366.02934 -757.60414 -472.38943 131.90555 -3569.7471 0 1755000 -3569.7475 -3569.7475 31.11145 19.045942 33.51172 40.776689 -3569.7475 0 1755100 -3569.7475 -3569.7475 -40.989627 -33.958767 -63.31453 -25.695584 -3569.7475 0 1755200 -3569.7475 -3569.7475 0.20142539 0.27541881 0.93796733 -0.60910995 -3569.7475 0 1755300 -3569.7475 -3569.7475 0.28558003 0.2190312 0.26289902 0.37480988 -3569.7475 0 1755400 -3569.7475 -3569.7475 0.0046499948 0.013685505 -0.0042334226 0.0044979016 -3569.7475 0 1755500 -3569.7475 -3569.7475 0.010450069 0.013407164 0.014811335 0.0031317075 -3569.7475 0 1755600 -3569.7475 -3569.7475 5.5953732e-07 6.7424771e-07 1.2556209e-06 -2.5125669e-07 -3569.7475 0 1755619 -3569.7475 -3569.7475 7.3740741e-06 2.6868477e-06 8.8025779e-06 1.0632797e-05 -3569.7475 0 Loop time of 1.77543 on 1 procs for 805 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 = -3569.70712081 -3569.74752261 -3569.74752261 Force two-norm initial, final = 16.3184 1.48844e-08 Force max component initial, final = 13.7731 1.12367e-08 Final line search alpha, max atom move = 1 1.12367e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2438 | 1.2438 | 1.2438 | 0.0 | 70.06 Neigh | 0.27419 | 0.27419 | 0.27419 | 0.0 | 15.44 Comm | 0.080042 | 0.080042 | 0.080042 | 0.0 | 4.51 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.09 Other | | 0.1755 | | | 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: 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 = 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 : 1755619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755619 -3568.2231 -3568.2231 7102.6296 -4993.8006 5484.5951 20817.094 -3568.2231 0 1755700 -3568.3164 -3568.3164 123.8816 243.2459 101.81092 26.587979 -3568.3164 0 1755800 -3568.3178 -3568.3178 32.252588 76.198805 -1.1300303 21.68899 -3568.3178 0 1755900 -3568.3178 -3568.3178 -0.21875556 10.195041 -13.513031 2.661723 -3568.3178 0 1756000 -3568.3178 -3568.3178 21.701942 10.918134 24.294295 29.893396 -3568.3178 0 1756100 -3568.3178 -3568.3178 1.9188868 1.8550732 1.4245827 2.4770045 -3568.3178 0 1756200 -3568.3178 -3568.3178 0.0079803862 0.014053952 -0.016744464 0.02663167 -3568.3178 0 1756300 -3568.3178 -3568.3178 -0.0016730235 -0.0086016533 0.0093809867 -0.0057984038 -3568.3178 0 1756400 -3568.3178 -3568.3178 -1.8373974e-06 -2.8519373e-06 -3.5897376e-07 -2.301281e-06 -3568.3178 0 1756484 -3568.3178 -3568.3178 1.5142318e-07 4.8084832e-07 -6.6849013e-07 6.4191136e-07 -3568.3178 0 Loop time of 1.8931 on 1 procs for 865 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 = -3568.22307124 -3568.31778111 -3568.31778111 Force two-norm initial, final = 24.2837 1.17784e-09 Force max component initial, final = 22.0043 7.06732e-10 Final line search alpha, max atom move = 1 7.06732e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 70.94 Neigh | 0.27426 | 0.27426 | 0.27426 | 0.0 | 14.49 Comm | 0.08376 | 0.08376 | 0.08376 | 0.0 | 4.42 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.02 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.09 Other | | 0.1902 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 199 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756484 -3569.5954 -3569.5954 -6088.8239 -1173.8612 153.59218 -17246.203 -3569.5954 0 1756500 -3569.6603 -3569.6603 -112.37223 481.38679 358.18816 -1176.6916 -3569.6603 0 1756600 -3569.6704 -3569.6704 59.829143 -243.44803 -57.694272 480.62973 -3569.6704 0 1756700 -3569.6709 -3569.6709 12.541508 35.407998 -1.6753123 3.8918375 -3569.6709 0 1756800 -3569.6709 -3569.6709 -16.134553 -25.35065 -7.3784385 -15.674571 -3569.6709 0 1756900 -3569.6709 -3569.6709 -0.22393247 2.281858 3.5551385 -6.5087939 -3569.6709 0 1757000 -3569.6709 -3569.6709 0.026554883 0.14355485 0.60035591 -0.66424611 -3569.6709 0 1757100 -3569.6709 -3569.6709 2.2088589 -1.4317729 5.7948008 2.2635488 -3569.6709 0 1757200 -3569.6709 -3569.6709 -0.014315473 -0.017683254 -0.010301108 -0.014962057 -3569.6709 0 1757300 -3569.6709 -3569.6709 1.4985211e-05 -7.9372012e-06 -3.5907471e-06 5.6483581e-05 -3569.6709 0 1757388 -3569.6709 -3569.6709 1.097527e-08 8.4051031e-08 7.2407457e-08 -1.2353268e-07 -3569.6709 0 Loop time of 2.03872 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.59544321 -3569.67092319 -3569.67092319 Force two-norm initial, final = 19.0897 2.3847e-10 Force max component initial, final = 18.2349 1.30621e-10 Final line search alpha, max atom move = 1 1.30621e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 66.98 Neigh | 0.38827 | 0.38827 | 0.38827 | 0.0 | 19.04 Comm | 0.092171 | 0.092171 | 0.092171 | 0.0 | 4.52 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.02 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.08 Other | | 0.1908 | | | 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: 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 = 290 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 : 1757388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757388 -3568.0533 -3568.0533 7591.6277 -5179.4433 6043.5114 21910.815 -3568.0533 0 1757400 -3568.1378 -3568.1378 -596.57793 -319.56058 -425.98585 -1044.1874 -3568.1378 0 1757500 -3568.1575 -3568.1575 15.269641 7.5318633 -57.404035 95.681096 -3568.1575 0 1757600 -3568.1582 -3568.1582 -10.285255 -28.634305 38.788795 -41.010255 -3568.1582 0 1757700 -3568.1582 -3568.1582 -13.072631 25.461473 -18.003209 -46.676158 -3568.1582 0 1757800 -3568.1583 -3568.1583 -4.1731099 -9.0381056 -5.9149624 2.4337383 -3568.1583 0 1757900 -3568.1583 -3568.1583 0.74216868 0.47493217 0.75529299 0.99628089 -3568.1583 0 1758000 -3568.1583 -3568.1583 -0.76537477 -0.29813149 -1.8123045 -0.18568834 -3568.1583 0 1758100 -3568.1583 -3568.1583 0.35533861 -0.65386518 0.028715919 1.6911651 -3568.1583 0 1758200 -3568.1583 -3568.1583 -0.00089595099 0.038659273 -0.062528944 0.021181818 -3568.1583 0 1758300 -3568.1583 -3568.1583 9.3783094e-05 -0.00040884748 0.0015854977 -0.00089530091 -3568.1583 0 1758400 -3568.1583 -3568.1583 1.4438752e-05 3.5391881e-05 -1.4828658e-05 2.2753032e-05 -3568.1583 0 1758500 -3568.1583 -3568.1583 5.6270185e-08 1.9294946e-07 -3.9995022e-07 3.7581131e-07 -3568.1583 0 1758567 -3568.1583 -3568.1583 -2.1069612e-07 -4.0440745e-07 2.7509853e-08 -2.5519075e-07 -3568.1583 0 Loop time of 2.70067 on 1 procs for 1179 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 = -3568.05334143 -3568.15825152 -3568.15825152 Force two-norm initial, final = 25.6206 5.22656e-10 Force max component initial, final = 23.1606 4.27674e-10 Final line search alpha, max atom move = 1 4.27674e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8823 | 1.8823 | 1.8823 | 0.0 | 69.70 Neigh | 0.41136 | 0.41136 | 0.41136 | 0.0 | 15.23 Comm | 0.13651 | 0.13651 | 0.13651 | 0.0 | 5.05 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Modify | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.08 Other | | 0.2679 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 293 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 : 1758567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758567 -3566.4932 -3566.4932 7822.1541 -4566.7333 5476.4651 22556.73 -3566.4932 0 1758600 -3566.5958 -3566.5958 -1630.4217 -1798.4463 -1891.625 -1201.1939 -3566.5958 0 1758700 -3566.6039 -3566.6039 59.556745 38.031102 108.44455 32.19458 -3566.6039 0 1758800 -3566.604 -3566.604 -6.4820048 -15.426531 -2.2683799 -1.7511031 -3566.604 0 1758900 -3566.604 -3566.604 -5.7296101 34.826754 1.9912265 -54.006811 -3566.604 0 1759000 -3566.604 -3566.604 -4.7294997 -8.835124 -11.711533 6.3581581 -3566.604 0 1759100 -3566.604 -3566.604 -0.58979683 0.29211935 -1.2487709 -0.81273891 -3566.604 0 1759200 -3566.604 -3566.604 -0.12882455 -0.065306352 -0.18339869 -0.13776861 -3566.604 0 1759300 -3566.604 -3566.604 0.0090499032 -0.002847243 -0.0016834004 0.031680353 -3566.604 0 1759345 -3566.604 -3566.604 -8.5926229e-05 -9.7947205e-05 -0.00010329487 -5.6536607e-05 -3566.604 0 Loop time of 1.87723 on 1 procs for 778 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 = -3566.49321402 -3566.60402271 -3566.60402271 Force two-norm initial, final = 26.0406 2.0275e-07 Force max component initial, final = 23.8505 1.09246e-07 Final line search alpha, max atom move = 1 1.09246e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 65.66 Neigh | 0.38779 | 0.38779 | 0.38779 | 0.0 | 20.66 Comm | 0.084493 | 0.084493 | 0.084493 | 0.0 | 4.50 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.08 Other | | 0.1705 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 287 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 : 1759345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759345 -3565.0781 -3565.0781 7113.8875 -3955.5203 4573.7372 20723.446 -3565.0781 0 1759400 -3565.1692 -3565.1692 321.02707 -675.21886 435.73211 1202.568 -3565.1692 0 1759500 -3565.1722 -3565.1722 47.004084 19.590607 7.163121 114.25852 -3565.1722 0 1759600 -3565.1723 -3565.1723 -11.403603 1.8654841 -49.468646 13.392352 -3565.1723 0 1759700 -3565.1723 -3565.1723 -5.8635565 -1.0728241 -11.021609 -5.4962365 -3565.1723 0 1759800 -3565.1723 -3565.1723 0.28522638 -0.59529325 3.7691007 -2.3181283 -3565.1723 0 1759900 -3565.1723 -3565.1723 -0.91937166 -0.81458382 -0.73136712 -1.212164 -3565.1723 0 1760000 -3565.1723 -3565.1723 -0.4989506 -0.75128836 -0.62364408 -0.12191936 -3565.1723 0 1760100 -3565.1723 -3565.1723 0.15013942 0.3293409 0.14697883 -0.025901466 -3565.1723 0 1760200 -3565.1723 -3565.1723 0.05936681 -0.012805928 0.020652908 0.17025345 -3565.1723 0 1760300 -3565.1723 -3565.1723 0.0030409884 0.005845979 0.0061069207 -0.0028299346 -3565.1723 0 1760400 -3565.1723 -3565.1723 6.7444932e-05 -0.0020144696 0.002945062 -0.00072825766 -3565.1723 0 1760500 -3565.1723 -3565.1723 -4.6132364e-07 3.911314e-07 -1.2028575e-06 -5.7224479e-07 -3565.1723 0 1760539 -3565.1723 -3565.1723 5.8943442e-07 1.4618392e-07 1.0405664e-06 5.8155297e-07 -3565.1723 0 Loop time of 3.75607 on 1 procs for 1194 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 = -3565.07814106 -3565.17225928 -3565.17225928 Force two-norm initial, final = 23.7854 1.29831e-09 Force max component initial, final = 21.919 1.10086e-09 Final line search alpha, max atom move = 1 1.10086e-09 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7831 | 2.7831 | 2.7831 | 0.0 | 74.10 Neigh | 0.4132 | 0.4132 | 0.4132 | 0.0 | 11.00 Comm | 0.14721 | 0.14721 | 0.14721 | 0.0 | 3.92 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.01 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.05 Other | | 0.4101 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 265 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 : 1760539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760539 -3563.887 -3563.887 6112.5088 -3229.9972 3671.826 17895.697 -3563.887 0 1760600 -3563.9538 -3563.9538 -682.68806 -1113.2023 -698.91451 -235.94737 -3563.9538 0 1760700 -3563.9554 -3563.9554 -116.26379 -188.89604 -229.7987 69.903379 -3563.9554 0 1760800 -3563.9557 -3563.9557 -2.0858368 -3.3200658 -3.6539913 0.71654664 -3563.9557 0 1760900 -3563.9557 -3563.9557 1.9158576 -2.5597928 2.3565856 5.95078 -3563.9557 0 1761000 -3563.9557 -3563.9557 -9.1382646 -10.248868 6.701261 -23.867187 -3563.9557 0 1761100 -3563.9557 -3563.9557 0.00052208714 -0.048920771 0.047790055 0.0026969778 -3563.9557 0 1761200 -3563.9557 -3563.9557 -0.01542221 -0.015393169 -0.019449432 -0.011424028 -3563.9557 0 1761217 -3563.9557 -3563.9557 -0.0027940595 -0.0013505755 -0.0045590508 -0.0024725522 -3563.9557 0 Loop time of 3.23385 on 1 procs for 678 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 = -3563.88700596 -3563.95571329 -3563.95571329 Force two-norm initial, final = 20.4232 6.12623e-06 Force max component initial, final = 18.9337 4.82456e-06 Final line search alpha, max atom move = 1 4.82456e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9636 | 1.9636 | 1.9636 | 0.0 | 60.72 Neigh | 0.78343 | 0.78343 | 0.78343 | 0.0 | 24.23 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 4.79 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.03 Other | | 0.3306 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 277 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761217 -3562.9621 -3562.9621 4916.8646 -2339.9537 2880.4397 14210.108 -3562.9621 0 1761300 -3563.0033 -3563.0033 61.40582 34.54712 52.585649 97.08469 -3563.0033 0 1761400 -3563.0049 -3563.0049 -130.25539 -94.418009 -260.58509 -35.763067 -3563.0049 0 1761500 -3563.0049 -3563.0049 6.3655299 -33.949683 66.000841 -12.954568 -3563.0049 0 1761600 -3563.0049 -3563.0049 -0.51810047 1.6878232 -0.7337852 -2.5083395 -3563.0049 0 1761700 -3563.0049 -3563.0049 -1.5175501 -2.2818324 0.70427289 -2.9750906 -3563.0049 0 1761800 -3563.0049 -3563.0049 -0.11206896 -0.27601903 0.21421114 -0.27439898 -3563.0049 0 1761900 -3563.0049 -3563.0049 -0.0025793872 -0.00068580072 -0.0026029022 -0.0044494585 -3563.0049 0 1762000 -3563.0049 -3563.0049 1.5873853e-06 7.2964153e-06 -3.3940046e-06 8.597452e-07 -3563.0049 0 1762100 -3563.0049 -3563.0049 -5.9309651e-09 3.5619021e-08 6.9534518e-08 -1.2294643e-07 -3563.0049 0 1762110 -3563.0049 -3563.0049 -4.0662375e-07 -2.6127587e-07 -2.5166716e-07 -7.069282e-07 -3563.0049 0 Loop time of 2.05361 on 1 procs for 893 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 = -3562.96212164 -3563.00486631 -3563.00486631 Force two-norm initial, final = 16.1519 8.71364e-10 Force max component initial, final = 15.0382 7.48112e-10 Final line search alpha, max atom move = 1 7.48112e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 66.76 Neigh | 0.44005 | 0.44005 | 0.44005 | 0.0 | 21.43 Comm | 0.076838 | 0.076838 | 0.076838 | 0.0 | 3.74 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.06 Other | | 0.1642 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 1762110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762110 -3562.3219 -3562.3219 3323.8936 -1756.1472 1944.8148 9783.0131 -3562.3219 0 1762200 -3562.3423 -3562.3423 -413.83369 -699.85345 -551.66121 10.013579 -3562.3423 0 1762300 -3562.3426 -3562.3426 -12.350116 -25.852322 17.35878 -28.556807 -3562.3426 0 1762400 -3562.3426 -3562.3426 7.8883718 -1.5411101 23.628674 1.5775516 -3562.3426 0 1762500 -3562.3426 -3562.3426 5.3787991 5.697721 2.8854448 7.5532314 -3562.3426 0 1762600 -3562.3426 -3562.3426 1.6958614 1.1708669 2.4264588 1.4902585 -3562.3426 0 1762700 -3562.3426 -3562.3426 -0.065445638 -0.042345146 -0.57282686 0.41883509 -3562.3426 0 1762800 -3562.3426 -3562.3426 0.023790803 0.018513777 0.055598723 -0.0027400916 -3562.3426 0 1762900 -3562.3426 -3562.3426 -0.013293179 -0.02011675 -0.043891401 0.024128613 -3562.3426 0 1763000 -3562.3426 -3562.3426 -0.00027888717 -0.00021426872 -0.00020893356 -0.00041345922 -3562.3426 0 1763100 -3562.3426 -3562.3426 -3.9777208e-05 -0.00010871046 0.00011854394 -0.0001291651 -3562.3426 0 1763200 -3562.3426 -3562.3426 -1.320176e-07 -1.8739986e-07 -7.1835922e-07 5.0970627e-07 -3562.3426 0 1763242 -3562.3426 -3562.3426 -3.0636152e-07 -8.847037e-07 -2.1183857e-06 2.0840048e-06 -3562.3426 0 Loop time of 3.6649 on 1 procs for 1132 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 = -3562.32189893 -3562.34259781 -3562.34259781 Force two-norm initial, final = 11.141 3.29043e-09 Force max component initial, final = 10.3553 2.2426e-09 Final line search alpha, max atom move = 1 2.2426e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7939 | 2.7939 | 2.7939 | 0.0 | 76.23 Neigh | 0.41078 | 0.41078 | 0.41078 | 0.0 | 11.21 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 3.08 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.04 Other | | 0.3455 | | | 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: 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 = 265 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763242 -3561.9739 -3561.9739 1854.9388 -841.29103 1026.28 5379.8274 -3561.9739 0 1763300 -3561.98 -3561.98 109.25888 -589.2028 -30.927379 947.90682 -3561.98 0 1763400 -3561.9802 -3561.9802 10.233203 36.771963 0.043284489 -6.1156377 -3561.9802 0 1763500 -3561.9802 -3561.9802 -1.6468064 -0.34971211 -2.2181944 -2.3725126 -3561.9802 0 1763600 -3561.9802 -3561.9802 -0.15944166 -0.058935835 -0.11075465 -0.3086345 -3561.9802 0 1763700 -3561.9802 -3561.9802 -0.0070427467 -0.49417545 -0.13420883 0.60725604 -3561.9802 0 1763800 -3561.9802 -3561.9802 -0.51106425 -0.77086315 -1.5151738 0.75284423 -3561.9802 0 1763900 -3561.9802 -3561.9802 -0.071997485 -0.25750146 -0.092834327 0.13434333 -3561.9802 0 1764000 -3561.9802 -3561.9802 0.14736059 -0.26939637 0.27745808 0.43402005 -3561.9802 0 1764100 -3561.9802 -3561.9802 0.038754181 0.039532318 0.03874716 0.037983066 -3561.9802 0 1764200 -3561.9802 -3561.9802 -9.4098996e-05 -0.002136804 0.0017027947 0.00015171231 -3561.9802 0 1764300 -3561.9802 -3561.9802 -0.0018886462 -0.0025022319 -0.001070756 -0.0020929507 -3561.9802 0 1764400 -3561.9802 -3561.9802 5.6368141e-08 -3.9068908e-07 2.1795401e-07 3.418395e-07 -3561.9802 0 1764445 -3561.9802 -3561.9802 7.4170537e-08 -4.216589e-07 -9.2252467e-07 1.5666952e-06 -3561.9802 0 Loop time of 3.19098 on 1 procs for 1203 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 = -3561.97392428 -3561.98023673 -3561.98023673 Force two-norm initial, final = 6.09526 1.99948e-09 Force max component initial, final = 5.69537 1.65858e-09 Final line search alpha, max atom move = 1 1.65858e-09 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4191 | 2.4191 | 2.4191 | 0.0 | 75.81 Neigh | 0.35857 | 0.35857 | 0.35857 | 0.0 | 11.24 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 3.95 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.05 Other | | 0.2853 | | | 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: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 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 : 1764445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764445 -3561.9191 -3561.9191 314.46112 -153.37226 176.25304 920.50258 -3561.9191 0 1764500 -3561.9193 -3561.9193 -14.116691 -22.335925 -9.2214212 -10.792727 -3561.9193 0 1764600 -3561.9193 -3561.9193 2.6061839 5.6089196 3.402669 -1.1930369 -3561.9193 0 1764700 -3561.9193 -3561.9193 0.24019952 0.13208389 0.16812073 0.42039393 -3561.9193 0 1764761 -3561.9193 -3561.9193 0.076869545 -0.058634002 0.29090089 -0.0016582568 -3561.9193 0 Loop time of 1.23881 on 1 procs for 316 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 = -3561.91911505 -3561.91930734 -3561.91930734 Force two-norm initial, final = 1.04592 0.000450389 Force max component initial, final = 0.974573 0.000307993 Final line search alpha, max atom move = 1 0.000307993 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9423 | 0.9423 | 0.9423 | 0.0 | 76.06 Neigh | 0.18091 | 0.18091 | 0.18091 | 0.0 | 14.60 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 2.04 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.04 Other | | 0.08975 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1764761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764761 -3562.1577 -3562.1577 -1219.9746 539.13597 -672.51268 -3526.547 -3562.1577 0 1764800 -3562.1602 -3562.1602 -456.54675 -940.7954 -131.17801 -297.66683 -3562.1602 0 1764900 -3562.1604 -3562.1604 -0.58911409 -2.0974607 8.0185377 -7.6884193 -3562.1604 0 1765000 -3562.1604 -3562.1604 2.0248207 2.2713812 1.6693845 2.1336963 -3562.1604 0 1765100 -3562.1604 -3562.1604 -2.8335701 -0.41596159 -4.8543464 -3.2304021 -3562.1604 0 1765200 -3562.1604 -3562.1604 -0.031623264 -0.080524867 -0.015363059 0.0010181342 -3562.1604 0 1765300 -3562.1604 -3562.1604 -0.00049718644 -0.00057083552 -0.00045495054 -0.00046577327 -3562.1604 0 1765366 -3562.1604 -3562.1604 -2.4140878e-05 -0.00012026855 -2.4017691e-06 5.0247687e-05 -3562.1604 0 Loop time of 1.36026 on 1 procs for 605 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 = -3562.15769507 -3562.16036794 -3562.16036794 Force two-norm initial, final = 3.9839 1.38445e-07 Force max component initial, final = 3.73375 1.27327e-07 Final line search alpha, max atom move = 1 1.27327e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92164 | 0.92164 | 0.92164 | 0.0 | 67.75 Neigh | 0.27438 | 0.27438 | 0.27438 | 0.0 | 20.17 Comm | 0.046761 | 0.046761 | 0.046761 | 0.0 | 3.44 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.1165 | | | 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 = 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 : 1765366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765366 -3562.6891 -3562.6891 -2429.2319 1480.2617 -1339.9873 -7427.9701 -3562.6891 0 1765400 -3562.7013 -3562.7013 8.8384846 -58.813541 96.32982 -11.000825 -3562.7013 0 1765500 -3562.702 -3562.702 -53.440729 -42.138862 -130.89466 12.711337 -3562.702 0 1765600 -3562.702 -3562.702 0.68050054 -0.71454809 1.5562424 1.1998073 -3562.702 0 1765700 -3562.702 -3562.702 -4.8655702 -1.087515 -8.8413092 -4.6678864 -3562.702 0 1765800 -3562.702 -3562.702 0.0072562964 0.97361787 -0.47729509 -0.47455389 -3562.702 0 1765900 -3562.702 -3562.702 -0.094762544 -0.008246667 -0.22053053 -0.05551044 -3562.702 0 1766000 -3562.702 -3562.702 0.027022315 0.05337864 -0.00077040679 0.028458711 -3562.702 0 1766100 -3562.702 -3562.702 -0.0051831574 0.00074252179 -0.0071995842 -0.0090924098 -3562.702 0 1766200 -3562.702 -3562.702 8.1202803e-06 9.7049886e-06 7.1475066e-05 -5.6819214e-05 -3562.702 0 1766300 -3562.702 -3562.702 8.3465019e-09 -1.2816474e-08 -7.3082304e-08 1.1093828e-07 -3562.702 0 1766302 -3562.702 -3562.702 3.9976007e-07 3.6961278e-07 5.7924353e-07 2.5042389e-07 -3562.702 0 Loop time of 2.51602 on 1 procs for 936 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 = -3562.6890623 -3562.70203435 -3562.70203435 Force two-norm initial, final = 8.46768 7.86848e-10 Force max component initial, final = 7.86397 6.1318e-10 Final line search alpha, max atom move = 1 6.1318e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7981 | 1.7981 | 1.7981 | 0.0 | 71.47 Neigh | 0.38024 | 0.38024 | 0.38024 | 0.0 | 15.11 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 4.45 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.05 Other | | 0.224 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 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 : 1766302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766302 -3563.5086 -3563.5086 -3940.3015 1845.0054 -2170.4376 -11495.472 -3563.5086 0 1766400 -3563.5395 -3563.5395 107.05031 -87.189881 -117.66401 526.00481 -3563.5395 0 1766500 -3563.5396 -3563.5396 -4.6936898 -1.8331238 -1.9466936 -10.301252 -3563.5396 0 1766600 -3563.5396 -3563.5396 -22.720591 -14.991983 -51.82025 -1.3495415 -3563.5396 0 1766700 -3563.5396 -3563.5396 0.33990735 -4.3216971 5.5014892 -0.16007007 -3563.5396 0 1766800 -3563.5396 -3563.5396 -0.079808102 -0.35231611 -0.0086916089 0.12158341 -3563.5396 0 1766900 -3563.5396 -3563.5396 -0.010247469 -0.038033455 -0.028936903 0.036227953 -3563.5396 0 1767000 -3563.5396 -3563.5396 0.049258241 -0.065014377 0.039630242 0.17315886 -3563.5396 0 1767100 -3563.5396 -3563.5396 2.5165634e-05 -1.3185409e-05 9.4986232e-06 7.9183687e-05 -3563.5396 0 1767200 -3563.5396 -3563.5396 -1.7888254e-06 -5.40475e-09 -1.7751332e-06 -3.5859384e-06 -3563.5396 0 1767271 -3563.5396 -3563.5396 3.0816946e-08 7.2621873e-08 -1.9453648e-08 3.9282611e-08 -3563.5396 0 Loop time of 3.18594 on 1 procs for 969 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 = -3563.50861345 -3563.53956447 -3563.53956447 Force two-norm initial, final = 13.0285 1.22681e-10 Force max component initial, final = 12.1688 7.68592e-11 Final line search alpha, max atom move = 1 7.68592e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3515 | 2.3515 | 2.3515 | 0.0 | 73.81 Neigh | 0.43955 | 0.43955 | 0.43955 | 0.0 | 13.80 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 3.80 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.04 Other | | 0.2722 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 204 Dangerous builds = 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 : 1767271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767271 -3564.5994 -3564.5994 -5044.4979 2590.6482 -2987.8898 -14736.252 -3564.5994 0 1767300 -3564.6481 -3564.6481 -2244.777 -2544.2325 -658.30512 -3531.7935 -3564.6481 0 1767400 -3564.6529 -3564.6529 -151.83515 23.663943 -815.9092 336.73979 -3564.6529 0 1767500 -3564.6531 -3564.6531 -18.053885 41.49729 -71.370318 -24.288628 -3564.6531 0 1767600 -3564.6532 -3564.6532 46.961293 43.222833 84.075168 13.585878 -3564.6532 0 1767700 -3564.6532 -3564.6532 -6.5040376 -12.748271 -0.11291032 -6.6509314 -3564.6532 0 1767800 -3564.6532 -3564.6532 -1.5996998 -1.5872925 -2.9044849 -0.3073219 -3564.6532 0 1767900 -3564.6532 -3564.6532 0.14970473 0.34384649 -0.28998161 0.39524932 -3564.6532 0 1768000 -3564.6532 -3564.6532 0.31965078 -0.34655689 0.074338364 1.2311709 -3564.6532 0 1768100 -3564.6532 -3564.6532 0.14138008 0.14111519 0.054883614 0.22814144 -3564.6532 0 1768200 -3564.6532 -3564.6532 -0.32002224 0.16289114 -0.5409879 -0.58196995 -3564.6532 0 1768300 -3564.6532 -3564.6532 -0.056756895 -0.064267031 -0.011842087 -0.094161568 -3564.6532 0 1768400 -3564.6532 -3564.6532 -0.060821629 -0.055925217 -0.088411592 -0.03812808 -3564.6532 0 1768500 -3564.6532 -3564.6532 -5.5198964e-05 -6.267277e-05 -0.00015494195 5.2017825e-05 -3564.6532 0 1768600 -3564.6532 -3564.6532 -3.8416382e-07 -5.0300042e-07 -1.0728409e-06 4.2334981e-07 -3564.6532 0 1768651 -3564.6532 -3564.6532 1.1093564e-08 5.9608308e-08 -2.9382834e-08 3.0552167e-09 -3564.6532 0 Loop time of 4.97542 on 1 procs for 1380 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 = -3564.59939984 -3564.65316348 -3564.65316348 Force two-norm initial, final = 16.8039 9.15637e-11 Force max component initial, final = 15.5966 6.30698e-11 Final line search alpha, max atom move = 1 6.30698e-11 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5807 | 3.5807 | 3.5807 | 0.0 | 71.97 Neigh | 0.6806 | 0.6806 | 0.6806 | 0.0 | 13.68 Comm | 0.24653 | 0.24653 | 0.24653 | 0.0 | 4.96 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.03 Other | | 0.4655 | | | 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: 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 = 290 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 : 1768651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768651 -3565.9286 -3565.9286 -6074.4013 3160.2136 -3762.7869 -17620.631 -3565.9286 0 1768700 -3566.0033 -3566.0033 102.82278 119.24918 129.50089 59.718289 -3566.0033 0 1768800 -3566.0066 -3566.0066 -52.059197 -47.435984 -19.484251 -89.257358 -3566.0066 0 1768900 -3566.0067 -3566.0067 -20.29766 -7.3195643 21.115507 -74.688921 -3566.0067 0 1769000 -3566.0067 -3566.0067 -3.2957614 -5.60263 -5.3872363 1.1025821 -3566.0067 0 1769100 -3566.0067 -3566.0067 0.23749373 6.9802986 4.4992514 -10.767069 -3566.0067 0 1769200 -3566.0067 -3566.0067 1.1087054 1.1552103 2.564667 -0.39376114 -3566.0067 0 1769300 -3566.0067 -3566.0067 -0.027058831 -0.076212425 -0.081647915 0.076683848 -3566.0067 0 1769400 -3566.0067 -3566.0067 0.0028836411 0.0025345414 0.0030629893 0.0030533927 -3566.0067 0 1769500 -3566.0067 -3566.0067 0.00061490651 0.0025620199 0.00098115043 -0.0016984508 -3566.0067 0 1769600 -3566.0067 -3566.0067 4.2130094e-05 0.00086393142 0.00014637808 -0.00088391922 -3566.0067 0 1769700 -3566.0067 -3566.0067 -0.00064583962 -0.00040395478 0.00022169373 -0.0017552578 -3566.0067 0 1769788 -3566.0067 -3566.0067 -3.4285408e-07 -4.4330934e-07 -5.6520096e-07 -2.0051948e-08 -3566.0067 0 Loop time of 3.80308 on 1 procs for 1137 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.92864739 -3566.00670832 -3566.00670832 Force two-norm initial, final = 20.1444 1.27697e-09 Force max component initial, final = 18.6449 5.97913e-10 Final line search alpha, max atom move = 1 5.97913e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8115 | 2.8115 | 2.8115 | 0.0 | 73.93 Neigh | 0.50415 | 0.50415 | 0.50415 | 0.0 | 13.26 Comm | 0.14449 | 0.14449 | 0.14449 | 0.0 | 3.80 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.04 Other | | 0.3412 | | | 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: 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 = 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 : 1769788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769788 -3567.4329 -3567.4329 -6894.9406 3703.573 -4525.0795 -19863.315 -3567.4329 0 1769800 -3567.512 -3567.512 -543.45358 -610.14863 7.270185 -1027.4823 -3567.512 0 1769900 -3567.5303 -3567.5303 109.00129 377.97334 -214.6695 163.70003 -3567.5303 0 1770000 -3567.5306 -3567.5306 -28.331968 -13.558098 -81.401289 9.9634844 -3567.5306 0 1770100 -3567.5306 -3567.5306 -0.52185817 -8.2581054 20.00694 -13.314409 -3567.5306 0 1770200 -3567.5306 -3567.5306 2.5900718 -3.7824337 5.6397632 5.912886 -3567.5306 0 1770300 -3567.5306 -3567.5306 2.9730516 -7.3854621 12.355742 3.9488751 -3567.5306 0 1770400 -3567.5306 -3567.5306 0.19181522 0.17536844 -0.34502765 0.74510487 -3567.5306 0 1770500 -3567.5306 -3567.5306 -3.8228941e-05 -0.00011330543 -0.00011038578 0.00010900438 -3567.5306 0 1770600 -3567.5306 -3567.5306 1.1989235e-07 2.2393448e-07 1.2025467e-07 1.5487894e-08 -3567.5306 0 1770700 -3567.5306 -3567.5306 -1.410165e-07 2.6904757e-07 -1.8089867e-07 -5.111984e-07 -3567.5306 0 1770733 -3567.5306 -3567.5306 1.2535014e-07 -1.6947652e-08 1.8415453e-07 2.0884355e-07 -3567.5306 0 Loop time of 2.45501 on 1 procs for 945 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 = -3567.43287001 -3567.53063124 -3567.53063124 Force two-norm initial, final = 22.7688 3.11992e-10 Force max component initial, final = 21.0119 2.20931e-10 Final line search alpha, max atom move = 1 2.20931e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8142 | 1.8142 | 1.8142 | 0.0 | 73.90 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 12.47 Comm | 0.093629 | 0.093629 | 0.093629 | 0.0 | 3.81 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.2396 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770733 -3568.9908 -3568.9908 -6867.1462 4448.7495 -5086.036 -19964.152 -3568.9908 0 1770800 -3569.0886 -3569.0886 81.930867 2243.1812 787.57892 -2784.9675 -3569.0886 0 1770900 -3569.092 -3569.092 341.29338 -100.12779 632.46251 491.5454 -3569.092 0 1771000 -3569.0921 -3569.0921 -23.410836 47.668287 -44.041572 -73.859223 -3569.0921 0 1771100 -3569.0921 -3569.0921 4.4328695 -20.162474 0.410031 33.051052 -3569.0921 0 1771200 -3569.0921 -3569.0921 -1.5304189 -4.7553409 -2.9986809 3.162765 -3569.0921 0 1771300 -3569.0921 -3569.0921 -0.12095963 -0.21311833 -0.14223699 -0.0075235517 -3569.0921 0 1771400 -3569.0921 -3569.0921 -0.063422092 -0.054081079 -0.12432486 -0.011860335 -3569.0921 0 1771500 -3569.0921 -3569.0921 -0.0029830976 -0.00288077 -0.0046095968 -0.0014589261 -3569.0921 0 1771600 -3569.0921 -3569.0921 -0.00030553192 -0.00091616549 -0.0013325629 0.0013321327 -3569.0921 0 1771700 -3569.0921 -3569.0921 -0.0023769802 -0.0040742696 -0.0026603628 -0.00039630812 -3569.0921 0 1771800 -3569.0921 -3569.0921 9.215929e-05 7.132016e-05 0.0001479944 5.7163313e-05 -3569.0921 0 1771875 -3569.0921 -3569.0921 2.8447156e-08 1.886314e-08 4.2273835e-08 2.4204494e-08 -3569.0921 0 Loop time of 3.72463 on 1 procs for 1142 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 = -3568.99082965 -3569.09212157 -3569.09212157 Force two-norm initial, final = 23.1717 1.58526e-10 Force max component initial, final = 21.112 4.46949e-11 Final line search alpha, max atom move = 1 4.46949e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.528 | 2.528 | 2.528 | 0.0 | 67.87 Neigh | 0.68293 | 0.68293 | 0.68293 | 0.0 | 18.34 Comm | 0.15537 | 0.15537 | 0.15537 | 0.0 | 4.17 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.04 Other | | 0.3564 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 302 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 : 1771875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771875 -3570.3977 -3570.3977 -6193.7281 4869.0709 -5514.6398 -17935.615 -3570.3977 0 1771900 -3570.4707 -3570.4707 -1010.6981 -4337.6998 2059.6438 -754.03835 -3570.4707 0 1772000 -3570.4782 -3570.4782 -565.36655 -611.9556 -472.80974 -611.33432 -3570.4782 0 1772100 -3570.4787 -3570.4787 14.280155 17.508366 8.8436962 16.488402 -3570.4787 0 1772200 -3570.4787 -3570.4787 -14.8915 -27.82575 -11.356631 -5.4921204 -3570.4787 0 1772300 -3570.4788 -3570.4788 -0.39226117 -0.35318063 -0.41606762 -0.40753526 -3570.4788 0 1772400 -3570.4788 -3570.4788 0.037780256 0.017745849 0.061551918 0.034043002 -3570.4788 0 1772500 -3570.4788 -3570.4788 0.0016833232 -0.0063470687 -0.0070565563 0.018453595 -3570.4788 0 1772600 -3570.4788 -3570.4788 1.1095064e-06 -1.741413e-06 -2.3517787e-07 5.3051101e-06 -3570.4788 0 1772692 -3570.4788 -3570.4788 -5.6086552e-08 3.865436e-08 -9.7715181e-08 -1.0919883e-07 -3570.4788 0 Loop time of 2.71737 on 1 procs for 817 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 = -3570.39774244 -3570.47875106 -3570.47875106 Force two-norm initial, final = 21.2627 5.2832e-10 Force max component initial, final = 18.9611 1.61113e-10 Final line search alpha, max atom move = 1 1.61113e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.833 | 1.833 | 1.833 | 0.0 | 67.46 Neigh | 0.57201 | 0.57201 | 0.57201 | 0.0 | 21.05 Comm | 0.089074 | 0.089074 | 0.089074 | 0.0 | 3.28 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.04 Other | | 0.2218 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 231 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772692 -3571.3614 -3571.3614 -4067.7567 5248.2441 -5539.9439 -11911.57 -3571.3614 0 1772700 -3571.3869 -3571.3869 -149.39211 107.80741 1849.7219 -2405.7056 -3571.3869 0 1772800 -3571.3981 -3571.3981 -46.145826 33.852858 -335.43197 163.14163 -3571.3981 0 1772900 -3571.3983 -3571.3983 -2.2409222 -33.4079 2.346701 24.338432 -3571.3983 0 1773000 -3571.3983 -3571.3983 -9.6846964 -22.574574 -21.584196 15.10468 -3571.3983 0 1773100 -3571.3983 -3571.3983 0.14236896 0.14323799 0.049316401 0.2345525 -3571.3983 0 1773200 -3571.3983 -3571.3983 -0.14589709 0.024099856 -0.23325879 -0.22853234 -3571.3983 0 1773300 -3571.3983 -3571.3983 -0.077684539 -0.056764407 -0.14008537 -0.036203845 -3571.3983 0 1773400 -3571.3983 -3571.3983 -0.031098627 -0.034618422 0.029728495 -0.088405955 -3571.3983 0 1773500 -3571.3983 -3571.3983 -0.066092811 -0.07873622 -0.057475871 -0.062066342 -3571.3983 0 1773600 -3571.3983 -3571.3983 -0.00052557581 -0.0013327083 -0.0011767462 0.00093272708 -3571.3983 0 1773700 -3571.3983 -3571.3983 2.013661e-05 -5.7328697e-05 3.5493862e-05 8.2244664e-05 -3571.3983 0 1773800 -3571.3983 -3571.3983 1.3895297e-07 1.1142457e-07 -4.9597606e-08 3.5503193e-07 -3571.3983 0 1773834 -3571.3983 -3571.3983 6.5940375e-07 1.4091064e-06 -1.2017019e-07 6.8927503e-07 -3571.3983 0 Loop time of 2.91017 on 1 procs for 1142 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 = -3571.36137719 -3571.39831314 -3571.39831314 Force two-norm initial, final = 15.4383 1.66951e-09 Force max component initial, final = 12.5893 1.48873e-09 Final line search alpha, max atom move = 1 1.48873e-09 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1108 | 2.1108 | 2.1108 | 0.0 | 72.53 Neigh | 0.43944 | 0.43944 | 0.43944 | 0.0 | 15.10 Comm | 0.11921 | 0.11921 | 0.11921 | 0.0 | 4.10 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.05 Other | | 0.239 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 210 Dangerous builds = 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 : 1773834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773834 -3571.5444 -3571.5444 -590.55685 5418.8161 -5014.9126 -2175.574 -3571.5444 0 1773900 -3571.5464 -3571.5464 -19.045037 -74.188937 -16.712732 33.766557 -3571.5464 0 1774000 -3571.5465 -3571.5465 4.3356159 9.8715275 -8.6300611 11.765381 -3571.5465 0 1774100 -3571.5465 -3571.5465 0.62400393 1.503124 0.4553941 -0.086506302 -3571.5465 0 1774200 -3571.5465 -3571.5465 0.15261888 0.15706797 0.19523546 0.10555322 -3571.5465 0 1774300 -3571.5465 -3571.5465 -0.0010441023 -0.0062025394 0.00020261348 0.002867619 -3571.5465 0 1774400 -3571.5465 -3571.5465 0.0001057725 0.00010931228 0.00019516331 1.2841902e-05 -3571.5465 0 1774500 -3571.5465 -3571.5465 -4.9837661e-06 1.551644e-05 -5.0704347e-06 -2.5397304e-05 -3571.5465 0 1774600 -3571.5465 -3571.5465 -2.357584e-07 -3.2421363e-07 3.2253544e-08 -4.1531512e-07 -3571.5465 0 1774648 -3571.5465 -3571.5465 -7.4339547e-08 -8.3702838e-08 -5.5971358e-08 -8.3344445e-08 -3571.5465 0 Loop time of 1.30677 on 1 procs for 814 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 = -3571.54440084 -3571.54645316 -3571.54645316 Force two-norm initial, final = 8.16449 1.53425e-10 Force max component initial, final = 5.72614 8.84334e-11 Final line search alpha, max atom move = 1 8.84334e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 79.56 Neigh | 0.09394 | 0.09394 | 0.09394 | 0.0 | 7.19 Comm | 0.04932 | 0.04932 | 0.04932 | 0.0 | 3.77 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1226 | | | 9.39 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: 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 = 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 : 1774648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774648 -3570.7246 -3570.7246 3884.6988 5052.0768 -3967.0692 10569.089 -3570.7246 0 1774700 -3570.75 -3570.75 -8.4850342 -54.59369 -44.523211 73.661799 -3570.75 0 1774800 -3570.751 -3570.751 -34.674544 -67.740546 -16.33345 -19.949636 -3570.751 0 1774900 -3570.751 -3570.751 7.0549314 8.9066855 5.2133536 7.0447552 -3570.751 0 1775000 -3570.751 -3570.751 -0.12443858 -0.52382436 0.80870367 -0.65819504 -3570.751 0 1775100 -3570.751 -3570.751 -0.35097954 0.075752153 -1.4736697 0.34497892 -3570.751 0 1775200 -3570.751 -3570.751 0.010168573 0.0081649574 -0.0069092128 0.029249974 -3570.751 0 1775300 -3570.751 -3570.751 -1.6212744e-05 1.5296492e-05 3.2084013e-06 -6.7143124e-05 -3570.751 0 1775400 -3570.751 -3570.751 1.5446415e-06 -6.565985e-06 1.1218254e-05 -1.8344141e-08 -3570.751 0 1775476 -3570.751 -3570.751 -1.8647096e-07 -1.6410219e-08 -2.852281e-07 -2.5777456e-07 -3570.751 0 Loop time of 1.77201 on 1 procs for 828 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 = -3570.72456294 -3570.75098132 -3570.75098132 Force two-norm initial, final = 13.5123 4.63871e-10 Force max component initial, final = 11.1682 3.01476e-10 Final line search alpha, max atom move = 1 3.01476e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2982 | 1.2982 | 1.2982 | 0.0 | 73.26 Neigh | 0.24747 | 0.24747 | 0.24747 | 0.0 | 13.97 Comm | 0.060124 | 0.060124 | 0.060124 | 0.0 | 3.39 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.06 Other | | 0.1649 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 192 Dangerous builds = 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 : 1775476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775476 -3568.9628 -3568.9628 8379.2748 4173.5616 -2685.4499 23649.713 -3568.9628 0 1775500 -3569.0709 -3569.0709 291.25175 175.26825 91.55993 606.92707 -3569.0709 0 1775600 -3569.0848 -3569.0848 -222.24955 -251.19496 -405.84724 -9.7064382 -3569.0848 0 1775700 -3569.0854 -3569.0854 2.8241907 88.67823 2.1739395 -82.379597 -3569.0854 0 1775800 -3569.0855 -3569.0855 -70.986616 -32.794052 -124.09452 -56.071275 -3569.0855 0 1775900 -3569.0855 -3569.0855 -0.57399405 1.1603739 -1.4604459 -1.4219102 -3569.0855 0 1776000 -3569.0855 -3569.0855 3.9547993 7.8744146 7.2479349 -3.2579514 -3569.0855 0 1776100 -3569.0855 -3569.0855 -0.056935353 -0.40128797 0.81215192 -0.58167001 -3569.0855 0 1776176 -3569.0855 -3569.0855 0.1091701 0.22224645 0.25615638 -0.15089254 -3569.0855 0 Loop time of 2.20436 on 1 procs for 700 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 = -3568.9627503 -3569.08549666 -3569.08549666 Force two-norm initial, final = 26.6525 0.000408685 Force max component initial, final = 24.9941 0.000270819 Final line search alpha, max atom move = 1 0.000270819 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 67.39 Neigh | 0.40276 | 0.40276 | 0.40276 | 0.0 | 18.27 Comm | 0.090222 | 0.090222 | 0.090222 | 0.0 | 4.09 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.04 Other | | 0.2248 | | | 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: 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 = 294 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 : 1776176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776176 -3566.5914 -3566.5914 11617.671 2681.9133 -1443.3152 33614.414 -3566.5914 0 1776200 -3566.8043 -3566.8043 187.01961 -348.97563 -2911.9801 3822.0146 -3566.8043 0 1776300 -3566.8278 -3566.8278 27.298809 -541.35109 326.92517 296.32235 -3566.8278 0 1776400 -3566.828 -3566.828 -37.036806 -57.15893 -35.7933 -18.158187 -3566.828 0 1776500 -3566.828 -3566.828 -8.4702628 2.3499584 -11.46576 -16.294987 -3566.828 0 1776600 -3566.828 -3566.828 4.4895201 4.5942859 9.9245568 -1.0502824 -3566.828 0 1776700 -3566.828 -3566.828 0.91022254 0.70198447 1.7572968 0.27138637 -3566.828 0 1776798 -3566.828 -3566.828 0.184164 0.46330459 -0.18941418 0.27860159 -3566.828 0 Loop time of 1.94226 on 1 procs for 622 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 = -3566.59138984 -3566.82802303 -3566.82802303 Force two-norm initial, final = 37.2742 0.000741185 Force max component initial, final = 35.5366 0.00049006 Final line search alpha, max atom move = 1 0.00049006 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 68.25 Neigh | 0.37095 | 0.37095 | 0.37095 | 0.0 | 19.10 Comm | 0.10954 | 0.10954 | 0.10954 | 0.0 | 5.64 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.1353 | | | 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: 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 = 238 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776798 -3563.9974 -3563.9974 13237.23 979.14019 -355.86417 39088.413 -3563.9974 0 1776800 -3564.0185 -3564.0185 1088.5628 4848.9177 5371.3673 -6954.5965 -3564.0185 0 1776900 -3564.3029 -3564.3029 8.7882648 -53.01676 0.78815288 78.593401 -3564.3029 0 1777000 -3564.3043 -3564.3043 -16.129174 127.9294 -19.56353 -156.75339 -3564.3043 0 1777100 -3564.3043 -3564.3043 -25.052698 -23.395881 -51.806671 0.044458925 -3564.3043 0 1777200 -3564.3043 -3564.3043 -5.5398194 -3.1739312 -5.0045523 -8.4409745 -3564.3043 0 1777300 -3564.3043 -3564.3043 1.6420072 1.0291033 2.0663112 1.830607 -3564.3043 0 1777400 -3564.3043 -3564.3043 0.0026867411 0.0078998945 -0.0044923073 0.0046526363 -3564.3043 0 1777500 -3564.3043 -3564.3043 0.00014260585 0.00011950905 -1.9693328e-05 0.00032800182 -3564.3043 0 1777597 -3564.3043 -3564.3043 -3.0028878e-07 -8.5107606e-08 -9.4604855e-07 1.3028982e-07 -3564.3043 0 Loop time of 2.09728 on 1 procs for 799 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 = -3563.99742031 -3564.30434106 -3564.30434106 Force two-norm initial, final = 43.1737 1.21471e-09 Force max component initial, final = 41.3421 1.00108e-09 Final line search alpha, max atom move = 1 1.00108e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 66.87 Neigh | 0.42977 | 0.42977 | 0.42977 | 0.0 | 20.49 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 5.23 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.1542 | | | 7.35 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: 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 = 299 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 : 1777597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777597 -3561.4587 -3561.4587 13513.252 -282.9046 283.36031 40539.3 -3561.4587 0 1777600 -3561.5062 -3561.5062 16529.12 6675.4722 4167.281 38744.606 -3561.5062 0 1777700 -3561.7774 -3561.7774 -312.05406 -292.65874 -338.77831 -304.72511 -3561.7774 0 1777800 -3561.7787 -3561.7787 -23.046724 -2.183925 -15.326906 -51.629341 -3561.7787 0 1777900 -3561.7787 -3561.7787 -41.783372 -35.417479 -91.469263 1.5366275 -3561.7787 0 1778000 -3561.7787 -3561.7787 15.4424 27.160947 -0.89297257 20.059225 -3561.7787 0 1778100 -3561.7787 -3561.7787 2.6164293 -10.076352 12.259882 5.6657576 -3561.7787 0 1778200 -3561.7787 -3561.7787 0.08033402 -0.26989861 1.3886302 -0.87772956 -3561.7787 0 1778300 -3561.7787 -3561.7787 0.0039618486 0.0096729351 0.018554083 -0.016341472 -3561.7787 0 1778400 -3561.7787 -3561.7787 0.0012905955 0.0017027124 0.001848264 0.00032080993 -3561.7787 0 1778500 -3561.7787 -3561.7787 9.9963714e-08 1.8223922e-07 4.492553e-07 -3.3160338e-07 -3561.7787 0 1778600 -3561.7787 -3561.7787 3.3926949e-07 8.886793e-07 -2.3206252e-07 3.6119169e-07 -3561.7787 0 1778644 -3561.7787 -3561.7787 3.4971313e-08 4.7407824e-08 6.4531024e-08 -7.0249099e-09 -3561.7787 0 Loop time of 3.06875 on 1 procs for 1047 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3561.45865217 -3561.77873146 -3561.77873146 Force two-norm initial, final = 44.7251 1.02059e-10 Force max component initial, final = 42.899 6.83207e-11 Final line search alpha, max atom move = 1 6.83207e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0618 | 2.0618 | 2.0618 | 0.0 | 67.19 Neigh | 0.60121 | 0.60121 | 0.60121 | 0.0 | 19.59 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 4.91 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.04 Other | | 0.2534 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 315 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 : 1778644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778644 -3559.1208 -3559.1208 12796.724 -1085.9287 516.86473 38959.237 -3559.1208 0 1778700 -3559.4034 -3559.4034 -2135.2022 602.21283 -3686.9503 -3320.869 -3559.4034 0 1778800 -3559.4118 -3559.4118 -20.963659 -107.70732 205.81308 -160.99673 -3559.4118 0 1778900 -3559.4119 -3559.4119 -73.873732 -73.815559 -62.836904 -84.968733 -3559.4119 0 1779000 -3559.4119 -3559.4119 -3.6751874 -9.9929839 0.59515137 -1.6277296 -3559.4119 0 1779100 -3559.4119 -3559.4119 -0.31960702 -0.030195796 -0.39309908 -0.53552618 -3559.4119 0 1779200 -3559.4119 -3559.4119 0.43692936 1.2565325 0.15331005 -0.099054437 -3559.4119 0 1779300 -3559.4119 -3559.4119 -0.0012434119 0.034567717 0.01900289 -0.057300843 -3559.4119 0 1779400 -3559.4119 -3559.4119 0.00013206471 0.0011064446 0.00053803624 -0.0012482867 -3559.4119 0 1779500 -3559.4119 -3559.4119 9.1758404e-05 2.4754453e-05 4.0839653e-05 0.00020968111 -3559.4119 0 1779580 -3559.4119 -3559.4119 -4.5191555e-07 -3.4746518e-08 -7.6814192e-07 -5.5285821e-07 -3559.4119 0 Loop time of 2.4792 on 1 procs for 936 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 = -3559.12080967 -3559.4119266 -3559.4119266 Force two-norm initial, final = 42.9679 1.44908e-09 Force max component initial, final = 41.2495 8.13691e-10 Final line search alpha, max atom move = 1 8.13691e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6103 | 1.6103 | 1.6103 | 0.0 | 64.95 Neigh | 0.58286 | 0.58286 | 0.58286 | 0.0 | 23.51 Comm | 0.085331 | 0.085331 | 0.085331 | 0.0 | 3.44 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.04 Other | | 0.1995 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 253 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 : 1779580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779580 -3557.0519 -3557.0519 11695.671 -1581.3728 726.27659 35942.11 -3557.0519 0 1779600 -3557.2703 -3557.2703 -1189.1003 564.27585 -707.40397 -3424.1727 -3557.2703 0 1779700 -3557.2948 -3557.2948 160.68109 -819.80036 1163.9472 137.89643 -3557.2948 0 1779800 -3557.2951 -3557.2951 91.176274 101.0975 76.208766 96.222554 -3557.2951 0 1779900 -3557.2952 -3557.2952 4.7316295 19.160023 1.4695045 -6.4346395 -3557.2952 0 1780000 -3557.2952 -3557.2952 -0.74657301 -0.51846968 -1.4633553 -0.25789405 -3557.2952 0 1780100 -3557.2952 -3557.2952 -0.12094424 -0.15333645 -0.28030661 0.070810346 -3557.2952 0 1780200 -3557.2952 -3557.2952 -0.20547404 -0.12504638 -0.29838728 -0.19298848 -3557.2952 0 1780300 -3557.2952 -3557.2952 0.00050400366 0.003036833 0.0037862339 -0.0053110559 -3557.2952 0 1780350 -3557.2952 -3557.2952 5.5591535e-05 0.00014720468 0.00014343106 -0.00012386113 -3557.2952 0 Loop time of 1.4781 on 1 procs for 770 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 = -3557.05186776 -3557.29523041 -3557.29523041 Force two-norm initial, final = 39.6121 2.55627e-07 Force max component initial, final = 38.0756 1.56036e-07 Final line search alpha, max atom move = 1 1.56036e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 71.06 Neigh | 0.24698 | 0.24698 | 0.24698 | 0.0 | 16.71 Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 3.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.1207 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 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 : 1780350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780350 -3555.2812 -3555.2812 10003.114 -1867.5657 758.65142 31118.255 -3555.2812 0 1780400 -3555.4615 -3555.4615 -34.627688 -630.12067 -176.66457 702.90218 -3555.4615 0 1780500 -3555.4668 -3555.4668 -23.433957 21.677899 -68.732769 -23.247 -3555.4668 0 1780600 -3555.4668 -3555.4668 27.910093 14.595065 71.677403 -2.5421891 -3555.4668 0 1780700 -3555.4668 -3555.4668 0.22125287 -0.97800774 4.4106531 -2.7688868 -3555.4668 0 1780800 -3555.4669 -3555.4669 0.92022741 -0.25006663 0.12251103 2.8882378 -3555.4669 0 1780900 -3555.4669 -3555.4669 -3.2353463 2.3641538 -9.0117386 -3.0584542 -3555.4669 0 1781000 -3555.4669 -3555.4669 0.57959581 0.92366501 0.50468905 0.31043337 -3555.4669 0 1781100 -3555.4669 -3555.4669 0.0074004421 -0.036869462 0.058685697 0.00038509175 -3555.4669 0 1781200 -3555.4669 -3555.4669 9.0870678e-06 -3.298789e-05 9.0936876e-06 5.1155406e-05 -3555.4669 0 1781300 -3555.4669 -3555.4669 5.7317001e-06 9.0019589e-06 4.7283627e-06 3.4647786e-06 -3555.4669 0 1781315 -3555.4669 -3555.4669 -1.0353803e-07 -2.4621644e-07 -1.3684092e-07 7.2443263e-08 -3555.4669 0 Loop time of 2.3697 on 1 procs for 965 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 = -3555.28118838 -3555.46685141 -3555.46685141 Force two-norm initial, final = 34.3365 7.57376e-10 Force max component initial, final = 32.9825 2.61102e-10 Final line search alpha, max atom move = 1 2.61102e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6076 | 1.6076 | 1.6076 | 0.0 | 67.84 Neigh | 0.48025 | 0.48025 | 0.48025 | 0.0 | 20.27 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 4.22 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.05 Other | | 0.1803 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 286 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 : 1781315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781315 -3553.7993 -3553.7993 8361.4992 -1899.0925 637.75565 26345.834 -3553.7993 0 1781400 -3553.9318 -3553.9318 72.179524 79.114295 -147.41822 284.8425 -3553.9318 0 1781500 -3553.9333 -3553.9333 -35.308153 -4.4534029 -59.377304 -42.093751 -3553.9333 0 1781600 -3553.9333 -3553.9333 8.6291416 13.258914 -9.1212932 21.749805 -3553.9333 0 1781700 -3553.9333 -3553.9333 -1.095106 -0.85785128 -1.3426961 -1.0847705 -3553.9333 0 1781800 -3553.9333 -3553.9333 0.40324419 -0.73974846 1.1450358 0.80444522 -3553.9333 0 1781900 -3553.9333 -3553.9333 0.45366077 0.77423807 0.12686018 0.45988405 -3553.9333 0 1782000 -3553.9333 -3553.9333 -0.67243869 -0.59054694 -0.39895946 -1.0278097 -3553.9333 0 1782100 -3553.9333 -3553.9333 0.0064338837 0.011077958 0.00033470067 0.007888992 -3553.9333 0 1782200 -3553.9333 -3553.9333 7.2239959e-05 0.00021973554 -0.00033355153 0.00033053586 -3553.9333 0 1782300 -3553.9333 -3553.9333 1.3398578e-06 -3.1121693e-06 -6.0584097e-06 1.3190152e-05 -3553.9333 0 1782360 -3553.9333 -3553.9333 -5.6636129e-07 -5.966751e-07 -8.3916658e-07 -2.6324219e-07 -3553.9333 0 Loop time of 2.24062 on 1 procs for 1045 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 = -3553.79929456 -3553.93334236 -3553.93334236 Force two-norm initial, final = 29.0806 1.21867e-09 Force max component initial, final = 27.9369 8.90159e-10 Final line search alpha, max atom move = 1 8.90159e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 69.65 Neigh | 0.37008 | 0.37008 | 0.37008 | 0.0 | 16.52 Comm | 0.073281 | 0.073281 | 0.073281 | 0.0 | 3.27 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.06 Other | | 0.2352 | | | 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: 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 = 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 : 1782360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782360 -3552.5995 -3552.5995 6625.1304 -1903.1997 459.54335 21319.048 -3552.5995 0 1782400 -3552.6846 -3552.6846 -315.82641 73.401775 -733.51976 -287.36124 -3552.6846 0 1782500 -3552.6888 -3552.6888 25.955256 53.912778 37.253027 -13.300036 -3552.6888 0 1782600 -3552.6889 -3552.6889 -6.8274323 -15.297065 1.2603488 -6.4455805 -3552.6889 0 1782700 -3552.6889 -3552.6889 -5.7843807 -9.5519178 12.075609 -19.876833 -3552.6889 0 1782800 -3552.6889 -3552.6889 -0.16198283 -0.10238318 -0.35407805 -0.029487257 -3552.6889 0 1782900 -3552.6889 -3552.6889 -0.64257855 -0.094150455 -1.0942579 -0.73932726 -3552.6889 0 1783000 -3552.6889 -3552.6889 0.11788189 0.11294261 -0.12795296 0.36865603 -3552.6889 0 1783028 -3552.6889 -3552.6889 -0.13678344 -0.26804409 -0.19059287 0.048286639 -3552.6889 0 Loop time of 2.32926 on 1 procs for 668 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.5994576 -3552.68893591 -3552.68893591 Force two-norm initial, final = 23.564 0.000398416 Force max component initial, final = 22.6155 0.000284446 Final line search alpha, max atom move = 1 0.000284446 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 60.35 Neigh | 0.56698 | 0.56698 | 0.56698 | 0.0 | 24.34 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 4.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03 Other | | 0.244 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 264 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783028 -3551.6703 -3551.6703 5132.0693 -1600.1349 408.86063 16587.482 -3551.6703 0 1783100 -3551.723 -3551.723 -48.554295 -222.25513 -14.122588 90.714836 -3551.723 0 1783200 -3551.7249 -3551.7249 14.947582 12.072356 19.488795 13.281595 -3551.7249 0 1783300 -3551.7249 -3551.7249 -1.584342 9.1687794 -45.877357 31.955552 -3551.7249 0 1783400 -3551.7249 -3551.7249 -0.35381362 -4.4814937 -1.0872041 4.5072569 -3551.7249 0 1783500 -3551.7249 -3551.7249 0.87149202 2.9463441 0.24864811 -0.58051613 -3551.7249 0 1783600 -3551.7249 -3551.7249 -0.017587307 -0.093415293 0.071995289 -0.031341916 -3551.7249 0 1783700 -3551.7249 -3551.7249 -0.0032291794 0.033113218 -0.068028344 0.025227588 -3551.7249 0 1783800 -3551.7249 -3551.7249 -0.00019437651 -0.00041393584 -0.00048554358 0.0003163499 -3551.7249 0 1783900 -3551.7249 -3551.7249 -6.6632749e-07 9.6479273e-08 -9.7029217e-07 -1.1251696e-06 -3551.7249 0 1783974 -3551.7249 -3551.7249 1.0361053e-07 7.7456519e-08 1.3768418e-07 9.5690878e-08 -3551.7249 0 Loop time of 2.04103 on 1 procs for 946 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 = -3551.67026898 -3551.72494476 -3551.72494476 Force two-norm initial, final = 18.3397 2.71542e-10 Force max component initial, final = 17.6019 1.46138e-10 Final line search alpha, max atom move = 1 1.46138e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 71.86 Neigh | 0.26874 | 0.26874 | 0.26874 | 0.0 | 13.17 Comm | 0.082569 | 0.082569 | 0.082569 | 0.0 | 4.05 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.05 Other | | 0.2217 | | | 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: 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 : 1783974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783974 -3551.0024 -3551.0024 3784.1154 -1017.7478 380.4196 11989.674 -3551.0024 0 1784000 -3551.0284 -3551.0284 120.54286 -104.81553 527.85175 -61.407649 -3551.0284 0 1784100 -3551.031 -3551.031 206.45899 139.42959 312.12122 167.82617 -3551.031 0 1784200 -3551.0312 -3551.0312 -9.4563746 -22.928374 2.4025713 -7.8433216 -3551.0312 0 1784300 -3551.0312 -3551.0312 1.3364787 -3.5955711 -1.8125313 9.4175384 -3551.0312 0 1784400 -3551.0312 -3551.0312 -2.2962083 3.5837119 -8.4613254 -2.0110113 -3551.0312 0 1784500 -3551.0312 -3551.0312 -0.050394904 0.071813638 -0.13207239 -0.090925958 -3551.0312 0 1784600 -3551.0312 -3551.0312 -0.013474122 -0.021094108 -0.043197087 0.023868829 -3551.0312 0 1784700 -3551.0312 -3551.0312 -6.3111638e-05 0.0001663384 -0.00023224224 -0.00012343107 -3551.0312 0 1784800 -3551.0312 -3551.0312 9.6050541e-08 2.6974896e-08 2.4541899e-07 1.5757736e-08 -3551.0312 0 1784857 -3551.0312 -3551.0312 -2.0381646e-07 2.9268268e-07 -2.8288348e-07 -6.2124859e-07 -3551.0312 0 Loop time of 1.71583 on 1 procs for 883 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 = -3551.00236318 -3551.03119503 -3551.03119503 Force two-norm initial, final = 13.2397 8.26294e-10 Force max component initial, final = 12.7262 6.59414e-10 Final line search alpha, max atom move = 1 6.59414e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 72.68 Neigh | 0.26547 | 0.26547 | 0.26547 | 0.0 | 15.47 Comm | 0.064687 | 0.064687 | 0.064687 | 0.0 | 3.77 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.07 Other | | 0.1373 | | | 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: 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 = 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 : 1784857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784857 -3550.5859 -3550.5859 2282.7947 -781.25316 197.17736 7432.4599 -3550.5859 0 1784900 -3550.5966 -3550.5966 766.84548 924.31418 486.54187 889.68039 -3550.5966 0 1785000 -3550.5971 -3550.5971 72.130799 45.133027 91.457225 79.802145 -3550.5971 0 1785100 -3550.5972 -3550.5972 -3.8331715 -6.4926888 -3.2765229 -1.7303029 -3550.5972 0 1785200 -3550.5972 -3550.5972 0.89917885 0.14551759 1.3726721 1.1793469 -3550.5972 0 1785300 -3550.5972 -3550.5972 0.62305401 0.29044975 2.2580393 -0.67932705 -3550.5972 0 1785364 -3550.5972 -3550.5972 -0.3531299 -0.408503 0.79536882 -1.4462555 -3550.5972 0 Loop time of 1.47561 on 1 procs for 507 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 = -3550.58590299 -3550.59715793 -3550.59715793 Force two-norm initial, final = 8.21969 0.00186478 Force max component initial, final = 7.89055 0.00153539 Final line search alpha, max atom move = 1 0.00153539 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 72.87 Neigh | 0.21155 | 0.21155 | 0.21155 | 0.0 | 14.34 Comm | 0.084358 | 0.084358 | 0.084358 | 0.0 | 5.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.04 Other | | 0.1036 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 138 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 : 1785364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785364 -3550.4169 -3550.4169 995.73975 -172.06097 83.944294 3075.3359 -3550.4169 0 1785400 -3550.4187 -3550.4187 -34.111571 -118.56781 -53.57366 69.806752 -3550.4187 0 1785500 -3550.4188 -3550.4188 7.3066443 -11.582526 46.351454 -12.848996 -3550.4188 0 1785600 -3550.4188 -3550.4188 -2.7797928 0.12718299 -3.7824999 -4.6840615 -3550.4188 0 1785700 -3550.4188 -3550.4188 0.57990156 1.1336956 1.137347 -0.53133788 -3550.4188 0 1785800 -3550.4188 -3550.4188 -0.17547997 -0.106573 -0.92562586 0.50575896 -3550.4188 0 1785900 -3550.4188 -3550.4188 -0.35052178 -0.52515765 -0.69065568 0.16424798 -3550.4188 0 1786000 -3550.4188 -3550.4188 0.046540449 0.047894734 0.16801659 -0.076289982 -3550.4188 0 1786100 -3550.4188 -3550.4188 0.011575149 -0.0088460231 0.025078028 0.018493441 -3550.4188 0 1786178 -3550.4188 -3550.4188 0.02324273 0.062409135 0.025229803 -0.017910747 -3550.4188 0 Loop time of 1.75901 on 1 procs for 814 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 = -3550.41687312 -3550.41881291 -3550.41881291 Force two-norm initial, final = 3.38653 7.42029e-05 Force max component initial, final = 3.26527 6.62671e-05 Final line search alpha, max atom move = 1 6.62671e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 69.20 Neigh | 0.29903 | 0.29903 | 0.29903 | 0.0 | 17.00 Comm | 0.054214 | 0.054214 | 0.054214 | 0.0 | 3.08 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.05 Other | | 0.1874 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786178 -3550.4936 -3550.4936 -329.8727 236.80703 -28.431005 -1197.9941 -3550.4936 0 1786200 -3550.4939 -3550.4939 -30.099065 7.6398702 -252.9939 155.05683 -3550.4939 0 1786300 -3550.4939 -3550.4939 -5.7321913 3.0133739 -15.295006 -4.9149421 -3550.4939 0 1786400 -3550.4939 -3550.4939 0.79758946 0.96252827 2.6900431 -1.259803 -3550.4939 0 1786500 -3550.4939 -3550.4939 0.015567938 0.027500745 -0.070807416 0.090010486 -3550.4939 0 1786600 -3550.4939 -3550.4939 -0.00012399079 0.0021376603 0.0027455369 -0.0052551696 -3550.4939 0 1786678 -3550.4939 -3550.4939 -1.9246224e-05 1.6433231e-05 5.0230317e-05 -0.00012440222 -3550.4939 0 Loop time of 0.914159 on 1 procs for 500 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 = -3550.49360982 -3550.49391947 -3550.49391947 Force two-norm initial, final = 1.34324 1.43999e-07 Force max component initial, final = 1.27205 1.32092e-07 Final line search alpha, max atom move = 1 1.32092e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71083 | 0.71083 | 0.71083 | 0.0 | 77.76 Neigh | 0.094558 | 0.094558 | 0.094558 | 0.0 | 10.34 Comm | 0.031064 | 0.031064 | 0.031064 | 0.0 | 3.40 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.07 Other | | 0.07698 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 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 : 1786678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786678 -3550.8156 -3550.8156 -1621.1873 478.16536 11.609385 -5353.3366 -3550.8156 0 1786700 -3550.8211 -3550.8211 689.16862 -44.74076 289.55185 1822.6948 -3550.8211 0 1786800 -3550.8218 -3550.8218 -36.39575 -62.58839 -25.409031 -21.189829 -3550.8218 0 1786900 -3550.8218 -3550.8218 2.5663527 -2.2296748 6.4523464 3.4763867 -3550.8218 0 1787000 -3550.8218 -3550.8218 1.2565072 0.9787574 0.89481017 1.8959539 -3550.8218 0 1787100 -3550.8218 -3550.8218 0.30064072 1.4105353 -0.73392351 0.22531039 -3550.8218 0 1787200 -3550.8218 -3550.8218 0.020546869 0.025192405 -0.13104579 0.167494 -3550.8218 0 1787300 -3550.8218 -3550.8218 0.16979406 0.16874483 0.15706658 0.18357076 -3550.8218 0 1787400 -3550.8218 -3550.8218 0.055828127 0.072733878 0.086047381 0.0087031212 -3550.8218 0 1787500 -3550.8218 -3550.8218 0.002711915 -0.0089252265 0.0097894987 0.0072714728 -3550.8218 0 1787600 -3550.8218 -3550.8218 1.0235865e-05 2.8847884e-05 4.43826e-05 -4.2522889e-05 -3550.8218 0 1787700 -3550.8218 -3550.8218 4.26397e-07 1.0982716e-06 -7.2617179e-07 9.0709113e-07 -3550.8218 0 1787725 -3550.8218 -3550.8218 -1.3387771e-07 -4.9448358e-07 3.2937919e-07 -2.3652873e-07 -3550.8218 0 Loop time of 2.66462 on 1 procs for 1047 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 = -3550.8155835 -3550.82181919 -3550.82181919 Force two-norm initial, final = 5.91128 1.0858e-09 Force max component initial, final = 5.68415 5.2499e-10 Final line search alpha, max atom move = 1 5.2499e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9713 | 1.9713 | 1.9713 | 0.0 | 73.98 Neigh | 0.32637 | 0.32637 | 0.32637 | 0.0 | 12.25 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 4.21 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.05 Other | | 0.253 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 1787725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787725 -3551.3875 -3551.3875 -2810.6635 1009.5517 -68.291675 -9373.2506 -3551.3875 0 1787800 -3551.4066 -3551.4066 396.3948 563.97755 -565.01503 1190.2219 -3551.4066 0 1787900 -3551.4069 -3551.4069 -0.68601623 -10.921913 0.0093620204 8.8545021 -3551.4069 0 1788000 -3551.4069 -3551.4069 -3.1068642 -11.854096 -3.2843442 5.8178478 -3551.4069 0 1788100 -3551.4069 -3551.4069 0.19430667 -0.86607809 -4.4232393 5.8722374 -3551.4069 0 1788200 -3551.4069 -3551.4069 0.052769497 -0.28488444 0.014366312 0.42882662 -3551.4069 0 1788300 -3551.4069 -3551.4069 -0.42351918 -0.44320935 0.11970626 -0.94705446 -3551.4069 0 1788400 -3551.4069 -3551.4069 0.36148881 0.86477952 -0.10102113 0.32070803 -3551.4069 0 1788500 -3551.4069 -3551.4069 0.0073333199 -0.07834055 0.029698309 0.070642201 -3551.4069 0 1788600 -3551.4069 -3551.4069 0.020709547 0.10543993 -0.065671142 0.022359852 -3551.4069 0 1788700 -3551.4069 -3551.4069 0.016080888 0.0033430674 0.038685969 0.0062136258 -3551.4069 0 1788721 -3551.4069 -3551.4069 -0.00072074502 -0.0033213239 0.002124417 -0.0009653281 -3551.4069 0 Loop time of 2.84656 on 1 procs for 996 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 = -3551.38753874 -3551.40693322 -3551.40693322 Force two-norm initial, final = 10.3692 4.90273e-06 Force max component initial, final = 9.95157 3.52564e-06 Final line search alpha, max atom move = 1 3.52564e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1448 | 2.1448 | 2.1448 | 0.0 | 75.35 Neigh | 0.33034 | 0.33034 | 0.33034 | 0.0 | 11.60 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 3.70 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.05 Other | | 0.2646 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 1788721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788721 -3552.2168 -3552.2168 -4259.7025 1078.8409 -414.31378 -13443.635 -3552.2168 0 1788800 -3552.2561 -3552.2561 137.88164 811.14617 -357.45426 -40.046988 -3552.2561 0 1788900 -3552.2572 -3552.2572 -2.5020863 57.343083 -22.534692 -42.314649 -3552.2572 0 1789000 -3552.2572 -3552.2572 -4.9708868 -7.7069152 -5.3746742 -1.831071 -3552.2572 0 1789100 -3552.2572 -3552.2572 -1.430322 -2.1098897 0.50680074 -2.6878771 -3552.2572 0 1789134 -3552.2572 -3552.2572 -0.10452251 -0.39115445 -0.33167403 0.40926096 -3552.2572 0 Loop time of 1.35264 on 1 procs for 413 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 = -3552.2167646 -3552.25719734 -3552.25719734 Force two-norm initial, final = 14.8388 0.00079926 Force max component initial, final = 14.2709 0.000434442 Final line search alpha, max atom move = 1 0.000434442 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7704 | 0.7704 | 0.7704 | 0.0 | 56.96 Neigh | 0.43427 | 0.43427 | 0.43427 | 0.0 | 32.11 Comm | 0.056596 | 0.056596 | 0.056596 | 0.0 | 4.18 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.04 Other | | 0.09071 | | | 6.71 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 268 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 : 1789134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789134 -3553.3131 -3553.3131 -5455.8628 1397.7919 -438.17311 -17327.207 -3553.3131 0 1789200 -3553.38 -3553.38 -816.20406 20.470389 -1411.7889 -1057.2937 -3553.38 0 1789300 -3553.3817 -3553.3817 29.01734 85.663191 114.48497 -113.09614 -3553.3817 0 1789400 -3553.3817 -3553.3817 -7.8476861 42.860122 -35.832297 -30.570882 -3553.3817 0 1789500 -3553.3817 -3553.3817 1.8070695 0.28163673 -0.40946442 5.5490362 -3553.3817 0 1789600 -3553.3817 -3553.3817 -0.68953589 -0.27760285 0.10455197 -1.8955568 -3553.3817 0 1789700 -3553.3817 -3553.3817 0.079028758 0.10680758 -0.0069860684 0.13726476 -3553.3817 0 1789800 -3553.3817 -3553.3817 0.19087758 0.36145291 0.14916804 0.06201179 -3553.3817 0 1789900 -3553.3817 -3553.3817 6.4815732e-05 4.8469274e-05 0.00039328012 -0.0002473022 -3553.3817 0 1790000 -3553.3817 -3553.3817 9.6699564e-06 -8.6691448e-06 6.6379407e-05 -2.8700393e-05 -3553.3817 0 1790080 -3553.3817 -3553.3817 8.1665945e-08 1.0466444e-07 4.7671862e-08 9.2661535e-08 -3553.3817 0 Loop time of 3.1325 on 1 procs for 946 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 = -3553.31310578 -3553.38171937 -3553.38171937 Force two-norm initial, final = 19.1264 4.64864e-10 Force max component initial, final = 18.3891 1.11042e-10 Final line search alpha, max atom move = 1 1.11042e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1027 | 2.1027 | 2.1027 | 0.0 | 67.12 Neigh | 0.59766 | 0.59766 | 0.59766 | 0.0 | 19.08 Comm | 0.12447 | 0.12447 | 0.12447 | 0.0 | 3.97 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.04 Other | | 0.3063 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 234 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 : 1790080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790080 -3554.6872 -3554.6872 -6750.042 1498.0511 -602.74121 -21145.436 -3554.6872 0 1790100 -3554.7754 -3554.7754 440.2274 2056.6347 -3318.9984 2583.0459 -3554.7754 0 1790200 -3554.7911 -3554.7911 -253.08552 -222.45683 -729.8172 193.01746 -3554.7911 0 1790300 -3554.7915 -3554.7915 -53.077574 -116.56713 -30.059388 -12.606207 -3554.7915 0 1790400 -3554.7915 -3554.7915 0.99792356 -10.880216 56.505109 -42.631122 -3554.7915 0 1790500 -3554.7915 -3554.7915 0.48985013 1.1724388 -0.87262282 1.1697344 -3554.7915 0 1790600 -3554.7915 -3554.7915 -0.63869771 -0.84616898 -1.0784128 0.008488626 -3554.7915 0 1790700 -3554.7915 -3554.7915 -0.022362801 0.031711735 -0.15251847 0.053718334 -3554.7915 0 1790800 -3554.7915 -3554.7915 6.6628053e-05 0.00075425706 -0.00068274864 0.00012837575 -3554.7915 0 1790900 -3554.7915 -3554.7915 3.1895823e-06 -7.8377159e-06 2.4063301e-05 -6.6568382e-06 -3554.7915 0 1790957 -3554.7915 -3554.7915 -2.957738e-07 -3.2840626e-07 -3.4440135e-07 -2.1451379e-07 -3554.7915 0 Loop time of 2.24388 on 1 procs for 877 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 = -3554.68723426 -3554.79150399 -3554.79150399 Force two-norm initial, final = 23.3298 8.01466e-10 Force max component initial, final = 22.4346 3.65278e-10 Final line search alpha, max atom move = 1 3.65278e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 66.43 Neigh | 0.49928 | 0.49928 | 0.49928 | 0.0 | 22.25 Comm | 0.083278 | 0.083278 | 0.083278 | 0.0 | 3.71 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.05 Other | | 0.1692 | | | 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: 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 = 270 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790957 -3556.349 -3556.349 -7855.5685 1612.0715 -584.26918 -24594.508 -3556.349 0 1791000 -3556.4876 -3556.4876 415.98867 1092.4168 488.94103 -333.39184 -3556.4876 0 1791100 -3556.4942 -3556.4942 119.51283 176.84414 227.52733 -45.832977 -3556.4942 0 1791200 -3556.4944 -3556.4944 -50.468904 -61.462502 -91.474284 1.5300731 -3556.4944 0 1791300 -3556.4944 -3556.4944 14.186879 12.275603 14.736324 15.548711 -3556.4944 0 1791400 -3556.4944 -3556.4944 -11.412533 25.817104 -24.451445 -35.603258 -3556.4944 0 1791500 -3556.4944 -3556.4944 0.35633631 -0.34904572 -2.0400773 3.458132 -3556.4944 0 1791600 -3556.4944 -3556.4944 0.090291122 -0.045336255 0.46916789 -0.15295827 -3556.4944 0 1791700 -3556.4944 -3556.4944 -0.073373303 -0.077089126 -0.067683261 -0.075347521 -3556.4944 0 1791800 -3556.4944 -3556.4944 -0.025654889 0.0043332327 -0.034024106 -0.047273793 -3556.4944 0 1791900 -3556.4944 -3556.4944 -0.014543939 -0.042006374 -0.0015841293 -4.1314754e-05 -3556.4944 0 1792000 -3556.4944 -3556.4944 -0.0038282859 -0.0030254085 -0.0049482999 -0.0035111494 -3556.4944 0 1792100 -3556.4944 -3556.4944 -5.8180056e-06 -8.6959005e-05 0.00010306119 -3.3556203e-05 -3556.4944 0 1792173 -3556.4944 -3556.4944 -1.1891142e-07 3.8844828e-08 -1.4950643e-07 -2.4607266e-07 -3556.4944 0 Loop time of 2.94842 on 1 procs for 1216 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 = -3556.34903205 -3556.49443012 -3556.49443012 Force two-norm initial, final = 27.1412 3.90793e-10 Force max component initial, final = 26.0843 2.6098e-10 Final line search alpha, max atom move = 1 2.6098e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1034 | 2.1034 | 2.1034 | 0.0 | 71.34 Neigh | 0.46306 | 0.46306 | 0.46306 | 0.0 | 15.71 Comm | 0.099658 | 0.099658 | 0.099658 | 0.0 | 3.38 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.06 Other | | 0.2804 | | | 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: 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 = 342 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 : 1792173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792173 -3558.2976 -3558.2976 -9108.4576 1321.5951 -634.04514 -28012.923 -3558.2976 0 1792200 -3558.4684 -3558.4684 -282.23238 269.56304 162.1902 -1278.4504 -3558.4684 0 1792300 -3558.4893 -3558.4893 21.183779 165.8603 28.883065 -131.19202 -3558.4893 0 1792400 -3558.4896 -3558.4896 -8.7615339 123.82181 -92.166565 -57.939845 -3558.4896 0 1792500 -3558.4897 -3558.4897 32.447758 32.044896 27.227002 38.071377 -3558.4897 0 1792600 -3558.4897 -3558.4897 -0.40387807 -6.097304 11.192096 -6.3064265 -3558.4897 0 1792700 -3558.4897 -3558.4897 -3.5394012 -3.2370734 -5.3876235 -1.9935067 -3558.4897 0 1792800 -3558.4897 -3558.4897 0.056609256 -0.0030019631 0.050327393 0.12250234 -3558.4897 0 1792900 -3558.4897 -3558.4897 0.014510123 -0.058473653 -0.034632125 0.13663615 -3558.4897 0 1793000 -3558.4897 -3558.4897 -0.015891248 -0.051737818 -0.0076058237 0.011669898 -3558.4897 0 1793100 -3558.4897 -3558.4897 0.018699795 0.031776684 -0.013221207 0.037543908 -3558.4897 0 1793200 -3558.4897 -3558.4897 0.00030133603 0.0088793561 0.0010121938 -0.0089875419 -3558.4897 0 1793300 -3558.4897 -3558.4897 -6.6612637e-05 -3.7511909e-05 -2.2555635e-05 -0.00013977037 -3558.4897 0 1793400 -3558.4897 -3558.4897 -1.1039512e-07 -4.0418638e-07 -9.0443067e-08 1.6344409e-07 -3558.4897 0 1793407 -3558.4897 -3558.4897 1.1048317e-07 6.8887593e-07 7.8754896e-08 -4.3618131e-07 -3558.4897 0 Loop time of 3.40959 on 1 procs for 1234 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 = -3558.29758645 -3558.48967062 -3558.48967062 Force two-norm initial, final = 30.8825 9.39763e-10 Force max component initial, final = 29.6971 7.29879e-10 Final line search alpha, max atom move = 1 7.29879e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4394 | 2.4394 | 2.4394 | 0.0 | 71.54 Neigh | 0.50633 | 0.50633 | 0.50633 | 0.0 | 14.85 Comm | 0.13366 | 0.13366 | 0.13366 | 0.0 | 3.92 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.04 Other | | 0.3284 | | | 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: 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 = 302 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 : 1793407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793407 -3560.5185 -3560.5185 -10086.228 1041.7562 -467.2714 -30833.168 -3560.5185 0 1793500 -3560.752 -3560.752 -727.21303 -1919.3446 1656.5185 -1918.813 -3560.752 0 1793600 -3560.7555 -3560.7555 -53.355188 33.314005 141.27453 -334.6541 -3560.7555 0 1793700 -3560.7556 -3560.7556 2.5256929 3.5802407 34.570032 -30.573194 -3560.7556 0 1793800 -3560.7557 -3560.7557 3.4407486 8.5350974 -4.6189117 6.40606 -3560.7557 0 1793900 -3560.7557 -3560.7557 -2.9005748 -6.5548006 1.8065767 -3.9535004 -3560.7557 0 1794000 -3560.7557 -3560.7557 0.00048208707 -0.1037311 0.79332383 -0.68814647 -3560.7557 0 1794100 -3560.7557 -3560.7557 0.33036325 0.33671492 0.35828572 0.29608911 -3560.7557 0 1794141 -3560.7557 -3560.7557 -0.526645 -0.62317984 -0.10115716 -0.85559801 -3560.7557 0 Loop time of 2.29484 on 1 procs for 734 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 = -3560.5185063 -3560.75565927 -3560.75565927 Force two-norm initial, final = 33.9756 0.00112941 Force max component initial, final = 32.6708 0.000906622 Final line search alpha, max atom move = 1 0.000906622 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 64.12 Neigh | 0.53098 | 0.53098 | 0.53098 | 0.0 | 23.14 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 5.42 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.04 Other | | 0.1668 | | | 7.27 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: 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 = 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 : 1794141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794141 -3562.9564 -3562.9564 -10720.048 545.25774 -311.63021 -32393.772 -3562.9564 0 1794200 -3563.2119 -3563.2119 -27.884812 138.05987 324.50979 -546.2241 -3563.2119 0 1794300 -3563.225 -3563.225 -88.840321 106.48354 -235.4021 -137.6024 -3563.225 0 1794400 -3563.2251 -3563.2251 -142.34305 -170.77244 -195.38019 -60.876505 -3563.2251 0 1794500 -3563.2252 -3563.2252 0.40278704 -1.8848946 2.0020243 1.0912314 -3563.2252 0 1794600 -3563.2252 -3563.2252 0.0075641733 -0.28237003 0.57902606 -0.27396351 -3563.2252 0 1794700 -3563.2252 -3563.2252 -0.26013473 0.26003528 -0.52642759 -0.51401188 -3563.2252 0 1794800 -3563.2252 -3563.2252 -0.24839092 -0.217704 -0.44457507 -0.082893695 -3563.2252 0 1794900 -3563.2252 -3563.2252 -0.48494415 -0.45392068 -0.72693382 -0.27397795 -3563.2252 0 1795000 -3563.2252 -3563.2252 -0.035182828 -0.055005218 -0.041553496 -0.0089897703 -3563.2252 0 1795100 -3563.2252 -3563.2252 -0.0063990371 -0.0080307394 -0.016002994 0.0048366217 -3563.2252 0 1795200 -3563.2252 -3563.2252 0.00058472445 -0.013795559 -0.013057982 0.028607715 -3563.2252 0 1795300 -3563.2252 -3563.2252 -0.0001869384 -0.00066601357 -9.2098729e-05 0.0001972971 -3563.2252 0 1795400 -3563.2252 -3563.2252 4.4440955e-07 8.5929638e-07 3.7029426e-07 1.03638e-07 -3563.2252 0 1795467 -3563.2252 -3563.2252 1.1575398e-07 3.0840319e-07 -1.9015425e-07 2.29013e-07 -3563.2252 0 Loop time of 2.6235 on 1 procs for 1326 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 = -3562.95640598 -3563.22518612 -3563.22518612 Force two-norm initial, final = 35.7121 4.5805e-10 Force max component initial, final = 34.3061 3.26393e-10 Final line search alpha, max atom move = 1 3.26393e-10 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9523 | 1.9523 | 1.9523 | 0.0 | 74.41 Neigh | 0.33045 | 0.33045 | 0.33045 | 0.0 | 12.60 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 3.92 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.06 Other | | 0.2361 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 274 Dangerous builds = 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 : 1795467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795467 -3565.4938 -3565.4938 -10913.829 -342.31918 65.647525 -32464.814 -3565.4938 0 1795500 -3565.748 -3565.748 -1343.3774 571.68346 -6301.9893 1700.1737 -3565.748 0 1795600 -3565.7682 -3565.7682 -50.14101 -20.804898 -182.93418 53.316044 -3565.7682 0 1795700 -3565.7683 -3565.7683 -62.693337 -68.309459 -153.8843 34.113752 -3565.7683 0 1795800 -3565.7684 -3565.7684 -30.985468 -22.211782 -45.922865 -24.821756 -3565.7684 0 1795900 -3565.7684 -3565.7684 1.2815185 7.888644 0.087082967 -4.1311715 -3565.7684 0 1796000 -3565.7684 -3565.7684 -1.5054283 1.7171791 7.7198242 -13.953288 -3565.7684 0 1796086 -3565.7684 -3565.7684 0.20616793 1.8913579 -2.0386534 0.76579924 -3565.7684 0 Loop time of 1.67725 on 1 procs for 619 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 = -3565.49381101 -3565.76838622 -3565.76838622 Force two-norm initial, final = 35.8091 0.0030795 Force max component initial, final = 34.3624 0.00215676 Final line search alpha, max atom move = 1 0.00215676 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 61.93 Neigh | 0.44056 | 0.44056 | 0.44056 | 0.0 | 26.27 Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 3.11 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.1449 | | | 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: 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 = 294 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 : 1796086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796086 -3567.9276 -3567.9276 -10322.442 -1588.8664 716.59397 -30095.055 -3567.9276 0 1796100 -3568.1171 -3568.1171 -1259.749 1913.0254 -3280.6555 -2411.6169 -3568.1171 0 1796200 -3568.1654 -3568.1654 -55.638548 -16.294308 -38.542065 -112.07927 -3568.1654 0 1796300 -3568.1657 -3568.1657 -25.017143 35.242024 68.85063 -179.14408 -3568.1657 0 1796400 -3568.1657 -3568.1657 -9.6911999 -5.2263523 -3.6400154 -20.207232 -3568.1657 0 1796500 -3568.1657 -3568.1657 1.1948631 -0.44005832 -0.095660482 4.120308 -3568.1657 0 1796600 -3568.1657 -3568.1657 0.25532715 0.5470222 0.53223322 -0.31327396 -3568.1657 0 1796700 -3568.1657 -3568.1657 0.51346145 0.46336129 0.45823294 0.61879011 -3568.1657 0 1796800 -3568.1657 -3568.1657 0.025399374 -0.030218483 0.11269825 -0.0062816443 -3568.1657 0 1796900 -3568.1657 -3568.1657 -0.0047516873 0.030447147 -0.049647295 0.0049450866 -3568.1657 0 1797000 -3568.1657 -3568.1657 -0.0032357124 -0.0033934381 -0.0038816962 -0.002432003 -3568.1657 0 1797100 -3568.1657 -3568.1657 -1.4840775e-05 -8.7569222e-05 -0.00014115835 0.00018420525 -3568.1657 0 1797200 -3568.1657 -3568.1657 -1.6976275e-07 -2.3541287e-07 -1.0286555e-06 7.5478009e-07 -3568.1657 0 1797285 -3568.1657 -3568.1657 1.8762441e-07 2.1693213e-07 3.0837995e-08 3.1510312e-07 -3568.1657 0 Loop time of 4.18077 on 1 procs for 1199 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 = -3567.92758738 -3568.16574177 -3568.16574177 Force two-norm initial, final = 33.2628 4.23039e-10 Force max component initial, final = 31.837 3.33371e-10 Final line search alpha, max atom move = 1 3.33371e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9472 | 2.9472 | 2.9472 | 0.0 | 70.49 Neigh | 0.60963 | 0.60963 | 0.60963 | 0.0 | 14.58 Comm | 0.1735 | 0.1735 | 0.1735 | 0.0 | 4.15 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.04 Other | | 0.4484 | | | 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: 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 = 253 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 : 1797285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797285 -3569.956 -3569.956 -8570.6078 -3074.8316 1645.3514 -24282.343 -3569.956 0 1797300 -3570.0871 -3570.0871 4096.6023 1683.0373 4793.706 5813.0635 -3570.0871 0 1797400 -3570.1095 -3570.1095 -65.171293 350.14512 -191.21663 -354.44237 -3570.1095 0 1797500 -3570.1101 -3570.1101 1.2475519 12.527383 4.4141268 -13.198854 -3570.1101 0 1797600 -3570.1101 -3570.1101 0.53511486 -0.087289229 2.7980516 -1.1054178 -3570.1101 0 1797700 -3570.1101 -3570.1101 0.88243683 -6.0724897 2.9788418 5.7409584 -3570.1101 0 1797800 -3570.1101 -3570.1101 -0.91186089 -0.58566174 -0.54999836 -1.5999226 -3570.1101 0 1797900 -3570.1101 -3570.1101 -0.69258682 -0.69006697 -0.36181658 -1.0258769 -3570.1101 0 1797995 -3570.1101 -3570.1101 0.11242034 -0.11172837 0.29070616 0.15828322 -3570.1101 0 Loop time of 2.36595 on 1 procs for 710 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 = -3569.95595216 -3570.11009279 -3570.11009279 Force two-norm initial, final = 27.0689 0.000398497 Force max component initial, final = 25.6753 0.000307258 Final line search alpha, max atom move = 1 0.000307258 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6766 | 1.6766 | 1.6766 | 0.0 | 70.86 Neigh | 0.43595 | 0.43595 | 0.43595 | 0.0 | 18.43 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 5.23 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.04 Other | | 0.1288 | | | 5.44 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: 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 = 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 : 1797995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797995 -3571.2272 -3571.2272 -5218.9163 -4188.2375 3203.7442 -14672.256 -3571.2272 0 1798000 -3571.2649 -3571.2649 1322.0323 11.467675 5144.3648 -1189.7355 -3571.2649 0 1798100 -3571.2827 -3571.2827 -335.76429 -1007.5015 -412.07665 412.28529 -3571.2827 0 1798200 -3571.2829 -3571.2829 -14.938649 7.7768834 -29.445727 -23.147105 -3571.2829 0 1798300 -3571.2829 -3571.2829 20.31953 60.520481 9.3065042 -8.8683947 -3571.2829 0 1798400 -3571.283 -3571.283 -0.30009144 0.90935174 -2.1590287 0.34940261 -3571.283 0 1798500 -3571.283 -3571.283 0.0091128962 0.012197757 0.01628156 -0.0011406282 -3571.283 0 1798600 -3571.283 -3571.283 0.070222356 -0.027460802 0.12091983 0.11720804 -3571.283 0 1798700 -3571.283 -3571.283 7.3647106e-05 0.00043967375 -0.00013778978 -8.094265e-05 -3571.283 0 1798800 -3571.283 -3571.283 -9.9760036e-07 -6.3712213e-07 -1.7607123e-06 -5.9496666e-07 -3571.283 0 1798900 -3571.283 -3571.283 3.9167919e-07 5.2164457e-07 5.1235987e-07 1.4103312e-07 -3571.283 0 1798920 -3571.283 -3571.283 6.1030864e-08 2.0766193e-08 9.5046234e-08 6.7280164e-08 -3571.283 0 Loop time of 3.53252 on 1 procs for 925 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.22722731 -3571.28295376 -3571.28295376 Force two-norm initial, final = 17.1525 1.27858e-10 Force max component initial, final = 15.5081 1.0043e-10 Final line search alpha, max atom move = 1 1.0043e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4653 | 2.4653 | 2.4653 | 0.0 | 69.79 Neigh | 0.57373 | 0.57373 | 0.57373 | 0.0 | 16.24 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 3.55 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.03 Other | | 0.3667 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 238 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798920 -3571.5133 -3571.5133 -1222.8092 -5441.363 4624.3332 -2851.3978 -3571.5133 0 1799000 -3571.516 -3571.516 -122.26058 -32.40748 13.86434 -348.23861 -3571.516 0 1799100 -3571.516 -3571.516 -4.5988711 -7.4053189 5.5939659 -11.98526 -3571.516 0 1799200 -3571.516 -3571.516 1.1568404 1.3734877 1.0569126 1.0401209 -3571.516 0 1799300 -3571.516 -3571.516 -0.035782379 -0.10590388 -0.20128194 0.19983868 -3571.516 0 1799400 -3571.516 -3571.516 -0.44047882 -0.27742841 -0.48752748 -0.55648057 -3571.516 0 1799500 -3571.516 -3571.516 -0.0077779043 -0.0090276251 -0.00033253811 -0.01397355 -3571.516 0 1799600 -3571.516 -3571.516 -2.2440132e-05 -6.8384029e-05 0.00010157462 -0.00010051098 -3571.516 0 1799700 -3571.516 -3571.516 -6.8367069e-08 -1.3798077e-06 7.3780489e-07 4.3690162e-07 -3571.516 0 1799729 -3571.516 -3571.516 -1.1547841e-06 -9.4771171e-07 -1.7801421e-06 -7.3649864e-07 -3571.516 0 Loop time of 1.72078 on 1 procs for 809 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 = -3571.51331525 -3571.51601176 -3571.51601176 Force two-norm initial, final = 8.17763 2.29107e-09 Force max component initial, final = 5.75009 1.88079e-09 Final line search alpha, max atom move = 1 1.88079e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2502 | 1.2502 | 1.2502 | 0.0 | 72.65 Neigh | 0.23414 | 0.23414 | 0.23414 | 0.0 | 13.61 Comm | 0.087743 | 0.087743 | 0.087743 | 0.0 | 5.10 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.06 Other | | 0.1475 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1799729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799729 -3570.8655 -3570.8655 2786.9783 -5950.0297 5672.8615 8638.1029 -3570.8655 0 1799800 -3570.884 -3570.884 -85.040806 85.815938 -496.897 155.95864 -3570.884 0 1799900 -3570.8844 -3570.8844 -0.77454786 43.89985 -28.750847 -17.472647 -3570.8844 0 1800000 -3570.8844 -3570.8844 -12.791572 -45.56821 6.1798981 1.0135956 -3570.8844 0 1800100 -3570.8844 -3570.8844 -1.0028674 -0.62521736 -1.0169483 -1.3664365 -3570.8844 0 1800200 -3570.8844 -3570.8844 -0.036282681 0.096985929 -0.60311733 0.39728335 -3570.8844 0 1800300 -3570.8844 -3570.8844 -0.073328708 -0.14728228 0.041081266 -0.11378511 -3570.8844 0 1800400 -3570.8844 -3570.8844 0.15308886 -0.32541876 0.25959403 0.52509131 -3570.8844 0 1800500 -3570.8844 -3570.8844 -0.11288788 -0.24286597 0.054373286 -0.15017096 -3570.8844 0 1800600 -3570.8844 -3570.8844 -0.017388166 -0.016477791 0.028615598 -0.064302305 -3570.8844 0 1800700 -3570.8844 -3570.8844 -0.00073320958 -0.0033560162 -0.00088904067 0.0020454281 -3570.8844 0 1800800 -3570.8844 -3570.8844 -3.0533237e-05 -4.1490551e-05 -3.9733787e-05 -1.0375372e-05 -3570.8844 0 1800900 -3570.8844 -3570.8844 -2.7558548e-08 -1.6647951e-07 4.4864912e-07 -3.6484525e-07 -3570.8844 0 1800916 -3570.8844 -3570.8844 1.9346275e-07 1.3687843e-07 2.6043164e-07 1.8307817e-07 -3570.8844 0 Loop time of 3.22093 on 1 procs for 1187 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 = -3570.8654662 -3570.88442268 -3570.88442268 Force two-norm initial, final = 12.918 4.24371e-10 Force max component initial, final = 9.12776 2.75183e-10 Final line search alpha, max atom move = 1 2.75183e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3814 | 2.3814 | 2.3814 | 0.0 | 73.94 Neigh | 0.3422 | 0.3422 | 0.3422 | 0.0 | 10.62 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 3.60 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.05 Other | | 0.3795 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 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 : 1800916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800916 -3569.5874 -3569.5874 5992.7572 -5606.6947 6221.636 17363.33 -3569.5874 0 1801000 -3569.6553 -3569.6553 -91.194386 170.11067 -263.86602 -179.82781 -3569.6553 0 1801100 -3569.6561 -3569.6561 32.981779 32.827705 -2.9564091 69.074041 -3569.6561 0 1801200 -3569.6561 -3569.6561 -36.563841 -14.613234 -96.085767 1.0074783 -3569.6561 0 1801300 -3569.6561 -3569.6561 0.090546427 0.021991714 -0.39011709 0.63976466 -3569.6561 0 1801400 -3569.6561 -3569.6561 -0.61613174 -0.10849155 -0.61975149 -1.1201522 -3569.6561 0 1801500 -3569.6561 -3569.6561 -0.012852341 -0.053043774 0.0086630918 0.005823659 -3569.6561 0 1801600 -3569.6561 -3569.6561 0.0023582945 0.014195838 -0.0045343267 -0.0025866283 -3569.6561 0 1801700 -3569.6561 -3569.6561 1.1380725e-05 9.8525322e-06 1.2189719e-05 1.2099925e-05 -3569.6561 0 1801800 -3569.6561 -3569.6561 1.7144365e-07 4.1366045e-08 2.6245049e-07 2.1051442e-07 -3569.6561 0 1801808 -3569.6561 -3569.6561 6.3467361e-07 6.279955e-07 8.1946584e-07 4.5655948e-07 -3569.6561 0 Loop time of 2.02881 on 1 procs for 892 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 = -3569.58740378 -3569.65609959 -3569.65609959 Force two-norm initial, final = 21.134 1.24594e-09 Force max component initial, final = 18.3496 8.66095e-10 Final line search alpha, max atom move = 1 8.66095e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4888 | 1.4888 | 1.4888 | 0.0 | 73.38 Neigh | 0.23854 | 0.23854 | 0.23854 | 0.0 | 11.76 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 5.37 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.05 Other | | 0.1912 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 220 Dangerous builds = 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 : 1801808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801808 -3570.917 -3570.917 -5980.3953 -1132.8035 -42.226934 -16766.155 -3570.917 0 1801900 -3570.9891 -3570.9891 -32.953231 -39.74987 2.4484342 -61.558259 -3570.9891 0 1802000 -3570.9893 -3570.9893 -0.64200846 3.239724 4.1452753 -9.3110247 -3570.9893 0 1802100 -3570.9893 -3570.9893 28.105245 48.662529 36.429329 -0.77612289 -3570.9893 0 1802200 -3570.9893 -3570.9893 -0.93530782 -0.70049239 -0.95149548 -1.1539356 -3570.9893 0 1802300 -3570.9893 -3570.9893 -1.0648729 -0.27443844 -2.2428859 -0.67729452 -3570.9893 0 1802400 -3570.9893 -3570.9893 -0.057604791 -0.052556919 -0.086801495 -0.033455959 -3570.9893 0 1802500 -3570.9893 -3570.9893 -0.0066879155 -0.0054492494 -0.010069386 -0.0045451108 -3570.9893 0 1802600 -3570.9893 -3570.9893 4.3117407e-06 9.6432208e-06 -3.1208294e-07 3.6040842e-06 -3570.9893 0 1802649 -3570.9893 -3570.9893 2.291679e-08 -1.0882911e-07 -2.3483999e-08 2.0106348e-07 -3570.9893 0 Loop time of 2.83087 on 1 procs for 841 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 = -3570.91703849 -3570.98932286 -3570.98932286 Force two-norm initial, final = 18.5647 4.64225e-10 Force max component initial, final = 17.7225 2.12545e-10 Final line search alpha, max atom move = 1 2.12545e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0076 | 2.0076 | 2.0076 | 0.0 | 70.92 Neigh | 0.48886 | 0.48886 | 0.48886 | 0.0 | 17.27 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 5.46 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.04 Other | | 0.1784 | | | 6.30 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: 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 = 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 : 1802649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802649 -3569.5229 -3569.5229 6972.7801 -5804.2998 6880.1977 19842.442 -3569.5229 0 1802700 -3569.6049 -3569.6049 123.60774 401.15184 1193.4769 -1223.8055 -3569.6049 0 1802800 -3569.6091 -3569.6091 -12.339917 3.7085745 -8.1629074 -32.565419 -3569.6091 0 1802900 -3569.6091 -3569.6091 -18.457949 6.172938 -43.099354 -18.447431 -3569.6091 0 1803000 -3569.6091 -3569.6091 -2.7032654 -2.6025799 -2.6796318 -2.8275843 -3569.6091 0 1803100 -3569.6091 -3569.6091 -0.77086503 -0.50257822 -1.3042694 -0.50574748 -3569.6091 0 1803200 -3569.6091 -3569.6091 0.037760263 0.061273078 0.033607269 0.018400441 -3569.6091 0 1803300 -3569.6091 -3569.6091 -0.00050625314 -0.00074171002 -0.00047498643 -0.00030206297 -3569.6091 0 1803351 -3569.6091 -3569.6091 7.4733032e-06 1.1093804e-05 1.1889367e-05 -5.6326229e-07 -3569.6091 0 Loop time of 2.17064 on 1 procs for 702 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 = -3569.52285985 -3569.60909411 -3569.60909411 Force two-norm initial, final = 23.8769 2.86973e-08 Force max component initial, final = 20.9689 1.25661e-08 Final line search alpha, max atom move = 1 1.25661e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 70.04 Neigh | 0.31292 | 0.31292 | 0.31292 | 0.0 | 14.42 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 5.99 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.2061 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1803351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803351 -3568.0227 -3568.0227 7455.5307 -5118.6321 6214.4594 21270.765 -3568.0227 0 1803400 -3568.1177 -3568.1177 -1048.3088 420.69732 -2676.5564 -889.06741 -3568.1177 0 1803500 -3568.1219 -3568.1219 -17.285622 -2.2095949 -25.71482 -23.932452 -3568.1219 0 1803600 -3568.1219 -3568.1219 -23.244227 -46.707319 3.5274324 -26.552796 -3568.1219 0 1803700 -3568.1219 -3568.1219 18.07941 18.218808 24.785451 11.233971 -3568.1219 0 1803800 -3568.1219 -3568.1219 3.0458675 3.1558586 -0.27191263 6.2536565 -3568.1219 0 1803900 -3568.1219 -3568.1219 -0.32894973 -0.25702512 -0.42290757 -0.30691652 -3568.1219 0 1804000 -3568.1219 -3568.1219 -0.74222333 -0.25965402 1.4163224 -3.3833384 -3568.1219 0 1804100 -3568.1219 -3568.1219 0.045909635 0.16133324 0.022887106 -0.046491435 -3568.1219 0 1804200 -3568.1219 -3568.1219 0.011110826 0.0056470635 0.025908215 0.0017771985 -3568.1219 0 1804300 -3568.1219 -3568.1219 0.0016683805 0.0002307489 0.0025369709 0.0022374216 -3568.1219 0 1804400 -3568.1219 -3568.1219 0.00077125608 0.00033480777 0.0013549285 0.00062403194 -3568.1219 0 1804500 -3568.1219 -3568.1219 1.6469119e-07 4.3517378e-08 -1.2854452e-07 5.7910072e-07 -3568.1219 0 1804521 -3568.1219 -3568.1219 -8.9520597e-08 -1.7612559e-07 -7.2913169e-08 -1.9523027e-08 -3568.1219 0 Loop time of 3.45718 on 1 procs for 1170 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 = -3568.02272203 -3568.12193536 -3568.12193536 Force two-norm initial, final = 24.9956 2.58129e-10 Force max component initial, final = 22.4843 1.86255e-10 Final line search alpha, max atom move = 1 1.86255e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5408 | 2.5408 | 2.5408 | 0.0 | 73.49 Neigh | 0.43154 | 0.43154 | 0.43154 | 0.0 | 12.48 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 3.43 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.01 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.05 Other | | 0.3642 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 280 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 : 1804521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804521 -3566.628 -3566.628 7240.4004 -4233.7349 5397.5955 20557.341 -3566.628 0 1804600 -3566.716 -3566.716 1317.366 486.62816 1951.3399 1514.1299 -3566.716 0 1804700 -3566.7178 -3566.7178 -41.679774 -62.957237 -13.939947 -48.142138 -3566.7178 0 1804800 -3566.7178 -3566.7178 16.749007 2.9924961 18.326487 28.928038 -3566.7178 0 1804900 -3566.7178 -3566.7178 -0.10127138 -0.047466805 -0.20343269 -0.052914634 -3566.7178 0 1805000 -3566.7178 -3566.7178 0.10172337 -0.16087428 0.25830119 0.20774321 -3566.7178 0 1805100 -3566.7178 -3566.7178 -0.35328691 -0.57610514 -0.18952038 -0.2942352 -3566.7178 0 1805200 -3566.7178 -3566.7178 -0.0036502267 -0.064872162 -0.021424212 0.075345694 -3566.7178 0 1805300 -3566.7178 -3566.7178 -0.0010780602 -0.026969774 0.016585658 0.007149936 -3566.7178 0 1805400 -3566.7178 -3566.7178 -8.7481629e-06 -1.6667344e-05 3.1996867e-05 -4.1574012e-05 -3566.7178 0 1805473 -3566.7178 -3566.7178 8.4123765e-07 1.1819786e-06 4.5584523e-07 8.8588914e-07 -3566.7178 0 Loop time of 3.18356 on 1 procs for 952 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 = -3566.62798638 -3566.71781764 -3566.71781764 Force two-norm initial, final = 23.8131 1.85282e-09 Force max component initial, final = 21.7365 1.25026e-09 Final line search alpha, max atom move = 1 1.25026e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3263 | 2.3263 | 2.3263 | 0.0 | 73.07 Neigh | 0.39124 | 0.39124 | 0.39124 | 0.0 | 12.29 Comm | 0.16044 | 0.16044 | 0.16044 | 0.0 | 5.04 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.04 Other | | 0.3039 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 203 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805473 -3565.4407 -3565.4407 6134.2157 -3480.7383 4332.567 17550.819 -3565.4407 0 1805500 -3565.5009 -3565.5009 -991.62684 -855.29439 -1808.8867 -310.69944 -3565.5009 0 1805600 -3565.5071 -3565.5071 53.427372 9.78873 227.83563 -77.342249 -3565.5071 0 1805700 -3565.5073 -3565.5073 5.4805262 -4.9676233 5.9657454 15.443457 -3565.5073 0 1805800 -3565.5073 -3565.5073 8.8630023 -5.4724756 23.500258 8.5612241 -3565.5073 0 1805900 -3565.5073 -3565.5073 0.083249164 -0.77997252 -3.0712533 4.1009733 -3565.5073 0 1806000 -3565.5073 -3565.5073 -0.017524661 -0.040429615 0.0091390733 -0.021283442 -3565.5073 0 1806100 -3565.5073 -3565.5073 -0.00086818625 -0.00055526913 -0.00078679354 -0.0012624961 -3565.5073 0 1806187 -3565.5073 -3565.5073 -8.9865278e-07 1.2247252e-05 -1.7599517e-06 -1.3183258e-05 -3565.5073 0 Loop time of 2.19038 on 1 procs for 714 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 = -3565.44072 -3565.50729432 -3565.50729432 Force two-norm initial, final = 20.2481 2.05129e-08 Force max component initial, final = 18.5628 1.3943e-08 Final line search alpha, max atom move = 1 1.3943e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 68.02 Neigh | 0.38297 | 0.38297 | 0.38297 | 0.0 | 17.48 Comm | 0.087749 | 0.087749 | 0.087749 | 0.0 | 4.01 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.04 Other | | 0.2286 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 220 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806187 -3564.5114 -3564.5114 4965.1002 -2431.2762 3334.1066 13992.47 -3564.5114 0 1806200 -3564.5452 -3564.5452 207.42343 268.44122 -453.72684 807.55591 -3564.5452 0 1806300 -3564.5533 -3564.5533 -24.477229 -509.48935 -70.871375 506.92904 -3564.5533 0 1806400 -3564.5534 -3564.5534 1.1505384 -9.4166326 12.287774 0.58047362 -3564.5534 0 1806500 -3564.5534 -3564.5534 0.2835257 -1.9312072 0.99918422 1.7826001 -3564.5534 0 1806540 -3564.5534 -3564.5534 1.4962784 1.955843 1.4981862 1.034806 -3564.5534 0 Loop time of 1.27957 on 1 procs for 353 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 = -3564.51140996 -3564.55335954 -3564.55335954 Force two-norm initial, final = 16.0371 0.00300127 Force max component initial, final = 14.803 0.00206966 Final line search alpha, max atom move = 1 0.00206966 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75942 | 0.75942 | 0.75942 | 0.0 | 59.35 Neigh | 0.38074 | 0.38074 | 0.38074 | 0.0 | 29.75 Comm | 0.061098 | 0.061098 | 0.061098 | 0.0 | 4.77 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.03 Other | | 0.07781 | | | 6.08 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 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 : 1806540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806540 -3563.8666 -3563.8666 3387.6911 -1778.0369 2263.0594 9678.0509 -3563.8666 0 1806600 -3563.8866 -3563.8866 -480.99029 -159.51919 -1353.5169 70.065247 -3563.8866 0 1806700 -3563.887 -3563.887 7.3890434 21.958418 -19.751651 19.960363 -3563.887 0 1806800 -3563.887 -3563.887 -1.3147497 -1.5073259 -1.9438882 -0.49303514 -3563.887 0 1806900 -3563.887 -3563.887 -2.9017213 -7.8322283 0.39837681 -1.2713123 -3563.887 0 1807000 -3563.887 -3563.887 -0.43947012 -0.11453805 -0.025919834 -1.1779525 -3563.887 0 1807100 -3563.887 -3563.887 -0.057797166 -0.13411133 0.015126164 -0.054406332 -3563.887 0 1807200 -3563.887 -3563.887 0.012240415 0.06146857 -0.135547 0.11079968 -3563.887 0 1807300 -3563.887 -3563.887 0.00034490504 0.00029769717 0.00033029473 0.00040672323 -3563.887 0 1807400 -3563.887 -3563.887 6.3193677e-07 5.3391366e-08 -3.4476577e-07 2.1871847e-06 -3563.887 0 1807423 -3563.887 -3563.887 -1.8945411e-07 -4.6439645e-07 -2.8332916e-07 1.7936328e-07 -3563.887 0 Loop time of 2.68804 on 1 procs for 883 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 = -3563.86658096 -3563.88704144 -3563.88704144 Force two-norm initial, final = 11.1025 1.27569e-09 Force max component initial, final = 10.2408 4.91485e-10 Final line search alpha, max atom move = 1 4.91485e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9682 | 1.9682 | 1.9682 | 0.0 | 73.22 Neigh | 0.34054 | 0.34054 | 0.34054 | 0.0 | 12.67 Comm | 0.068507 | 0.068507 | 0.068507 | 0.0 | 2.55 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.05 Other | | 0.3093 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807423 -3563.5167 -3563.5167 1802.5738 -1010.7327 1158.2991 5260.155 -3563.5167 0 1807500 -3563.5227 -3563.5227 -38.832169 -128.37391 -10.034097 21.911502 -3563.5227 0 1807600 -3563.5228 -3563.5228 -0.35214091 -8.6817147 -6.1085933 13.733885 -3563.5228 0 1807700 -3563.5228 -3563.5228 7.9515523 12.379354 7.8319767 3.6433267 -3563.5228 0 1807800 -3563.5228 -3563.5228 -1.4655323 0.71518351 -1.9810239 -3.1307566 -3563.5228 0 1807900 -3563.5228 -3563.5228 -0.015004634 -0.058305757 0.099340079 -0.086048224 -3563.5228 0 1808000 -3563.5228 -3563.5228 -0.0011207255 -0.020780566 0.012852048 0.0045663418 -3563.5228 0 1808100 -3563.5228 -3563.5228 -8.7416817e-05 -0.0015387452 0.00013328274 0.001143212 -3563.5228 0 1808159 -3563.5228 -3563.5228 -0.00046762668 -0.00045835237 -0.00048707297 -0.00045745469 -3563.5228 0 Loop time of 2.1951 on 1 procs for 736 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 = -3563.51665665 -3563.52281252 -3563.52281252 Force two-norm initial, final = 6.0277 8.58381e-07 Force max component initial, final = 5.56682 5.15506e-07 Final line search alpha, max atom move = 1 5.15506e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 71.64 Neigh | 0.31984 | 0.31984 | 0.31984 | 0.0 | 14.57 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 5.08 Output | 0.015642 | 0.015642 | 0.015642 | 0.0 | 0.71 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.1746 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 194 Dangerous builds = 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 : 1808159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808159 -3563.4641 -3563.4641 301.77473 -156.75705 195.2087 866.87254 -3563.4641 0 1808200 -3563.4643 -3563.4643 -9.1015723 -11.316202 -14.192463 -1.7960518 -3563.4643 0 1808300 -3563.4643 -3563.4643 0.81623876 6.3514026 -0.38301208 -3.5196742 -3563.4643 0 1808400 -3563.4643 -3563.4643 -0.43136494 -1.608243 -2.0651565 2.3793046 -3563.4643 0 1808500 -3563.4643 -3563.4643 0.0015253098 0.0013470334 -0.011054024 0.01428292 -3563.4643 0 1808600 -3563.4643 -3563.4643 7.5137787e-06 9.3959232e-06 1.1469255e-05 1.6761584e-06 -3563.4643 0 1808661 -3563.4643 -3563.4643 8.6093696e-07 8.2818967e-06 -7.0451554e-08 -5.6286343e-06 -3563.4643 0 Loop time of 1.44077 on 1 procs for 502 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 = -3563.46413555 -3563.46430886 -3563.46430886 Force two-norm initial, final = 0.993646 1.06943e-08 Force max component initial, final = 0.917484 8.76556e-09 Final line search alpha, max atom move = 1 8.76556e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 79.68 Neigh | 0.080679 | 0.080679 | 0.080679 | 0.0 | 5.60 Comm | 0.065301 | 0.065301 | 0.065301 | 0.0 | 4.53 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.1457 | | | 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: 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 = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808661 -3563.7095 -3563.7095 -1248.9338 594.62466 -787.07412 -3554.3519 -3563.7095 0 1808700 -3563.7121 -3563.7121 -31.80846 171.02882 35.557997 -302.0122 -3563.7121 0 1808800 -3563.7122 -3563.7122 -29.616408 -49.127314 -61.824655 22.102744 -3563.7122 0 1808900 -3563.7122 -3563.7122 1.682474 2.7224435 1.3829598 0.94201879 -3563.7122 0 1809000 -3563.7122 -3563.7122 -1.2432287 -3.2059165 -8.6836753 8.1599058 -3563.7122 0 1809100 -3563.7122 -3563.7122 -0.12077934 -0.23318164 -0.040893737 -0.088262627 -3563.7122 0 1809200 -3563.7122 -3563.7122 -0.0013862466 -0.0015345697 -0.00067384567 -0.0019503243 -3563.7122 0 1809300 -3563.7122 -3563.7122 -8.5455124e-05 -3.8345762e-05 -8.768897e-05 -0.00013033064 -3563.7122 0 1809400 -3563.7122 -3563.7122 9.6247852e-09 2.566447e-06 1.6279229e-06 -4.1654955e-06 -3563.7122 0 1809443 -3563.7122 -3563.7122 1.5204648e-06 7.4734658e-07 2.0427822e-06 1.7712656e-06 -3563.7122 0 Loop time of 1.88241 on 1 procs for 782 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 = -3563.70946301 -3563.71221354 -3563.71221354 Force two-norm initial, final = 4.04698 3.14584e-09 Force max component initial, final = 3.76192 2.16197e-09 Final line search alpha, max atom move = 1 2.16197e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 74.51 Neigh | 0.239 | 0.239 | 0.239 | 0.0 | 12.70 Comm | 0.059638 | 0.059638 | 0.059638 | 0.0 | 3.17 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.05 Other | | 0.1801 | | | 9.57 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 = 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 : 1809443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809443 -3564.2523 -3564.2523 -2471.1352 1525.2781 -1515.8462 -7422.8374 -3564.2523 0 1809500 -3564.2649 -3564.2649 56.139347 -18.936694 307.15826 -119.80352 -3564.2649 0 1809600 -3564.2654 -3564.2654 -7.4970322 -8.2912668 -3.6994439 -10.500386 -3564.2654 0 1809700 -3564.2655 -3564.2655 5.4720108 2.9640433 8.4538364 4.9981527 -3564.2655 0 1809800 -3564.2655 -3564.2655 2.0547874 -0.17270099 4.0886472 2.248416 -3564.2655 0 1809900 -3564.2655 -3564.2655 -0.45183162 -1.6022258 0.22028958 0.026441388 -3564.2655 0 1810000 -3564.2655 -3564.2655 0.33870169 1.1342791 0.30842875 -0.42660282 -3564.2655 0 1810100 -3564.2655 -3564.2655 -0.041805653 0.0042584955 -0.1115148 -0.018160656 -3564.2655 0 1810200 -3564.2655 -3564.2655 -0.020515266 -0.020855942 -0.038880475 -0.001809381 -3564.2655 0 1810300 -3564.2655 -3564.2655 -0.00015780878 -0.00057789506 0.0022602094 -0.0021557407 -3564.2655 0 1810400 -3564.2655 -3564.2655 -1.2529015e-05 8.2353854e-05 -0.00023015224 0.00011021134 -3564.2655 0 1810500 -3564.2655 -3564.2655 -0.00010048912 -8.7614247e-05 -0.00011281744 -0.00010103568 -3564.2655 0 1810600 -3564.2655 -3564.2655 2.8823221e-09 -3.2023654e-08 -2.2456711e-08 6.3127332e-08 -3564.2655 0 1810615 -3564.2655 -3564.2655 -3.7424263e-07 -4.336554e-07 -3.7441847e-07 -3.1465402e-07 -3564.2655 0 Loop time of 2.80064 on 1 procs for 1172 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 = -3564.25234889 -3564.26546116 -3564.26546116 Force two-norm initial, final = 8.50714 6.9776e-10 Force max component initial, final = 7.85588 4.5889e-10 Final line search alpha, max atom move = 1 4.5889e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1375 | 2.1375 | 2.1375 | 0.0 | 76.32 Neigh | 0.25105 | 0.25105 | 0.25105 | 0.0 | 8.96 Comm | 0.097156 | 0.097156 | 0.097156 | 0.0 | 3.47 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.05 Other | | 0.313 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1810615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810615 -3565.0838 -3565.0838 -4005.961 2090.8562 -2652.5344 -11456.205 -3565.0838 0 1810700 -3565.1142 -3565.1142 -957.57546 -1057.3021 -842.34648 -973.07778 -3565.1142 0 1810800 -3565.1148 -3565.1148 -23.597221 -5.539067 19.151314 -84.40391 -3565.1148 0 1810900 -3565.1148 -3565.1148 -13.642927 -16.313061 -25.465273 0.84955261 -3565.1148 0 1811000 -3565.1148 -3565.1148 2.9002154 -3.2153601 5.0748047 6.8412016 -3565.1148 0 1811100 -3565.1148 -3565.1148 -10.78887 -10.361682 -3.9316373 -18.07329 -3565.1148 0 1811200 -3565.1148 -3565.1148 -1.6184286 -1.1652549 -1.6705377 -2.0194933 -3565.1148 0 1811233 -3565.1148 -3565.1148 -0.13586192 -0.097373434 -0.087056218 -0.22315611 -3565.1148 0 Loop time of 1.6189 on 1 procs for 618 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 = -3565.08383278 -3565.11480501 -3565.11480501 Force two-norm initial, final = 13.1289 0.000355395 Force max component initial, final = 12.1232 0.000236152 Final line search alpha, max atom move = 1 0.000236152 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98882 | 0.98882 | 0.98882 | 0.0 | 61.08 Neigh | 0.42604 | 0.42604 | 0.42604 | 0.0 | 26.32 Comm | 0.05941 | 0.05941 | 0.05941 | 0.0 | 3.67 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.1437 | | | 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: 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 = 324 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 : 1811233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811233 -3566.181 -3566.181 -5161.7639 2824.2478 -3516.4079 -14793.132 -3566.181 0 1811300 -3566.2326 -3566.2326 -183.90534 -278.17891 -96.953591 -176.5835 -3566.2326 0 1811400 -3566.234 -3566.234 -53.161362 -100.40265 -0.34795456 -58.73348 -3566.234 0 1811500 -3566.234 -3566.234 -3.2418328 7.9391651 -2.5953075 -15.069356 -3566.234 0 1811600 -3566.234 -3566.234 0.098228006 -0.260744 4.1011626 -3.5457345 -3566.234 0 1811667 -3566.234 -3566.234 1.6684378 1.4690799 0.57335653 2.9628769 -3566.234 0 Loop time of 1.06329 on 1 procs for 434 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 = -3566.1810126 -3566.23401993 -3566.23401993 Force two-norm initial, final = 17.005 0.00365267 Force max component initial, final = 15.6515 0.00313489 Final line search alpha, max atom move = 1 0.00313489 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66979 | 0.66979 | 0.66979 | 0.0 | 62.99 Neigh | 0.24122 | 0.24122 | 0.24122 | 0.0 | 22.69 Comm | 0.054476 | 0.054476 | 0.054476 | 0.0 | 5.12 Output | 0.012332 | 0.012332 | 0.012332 | 0.0 | 1.16 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.04 Other | | 0.08499 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 196 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811667 -3567.5016 -3567.5016 -6198.1804 3405.0644 -4457.2479 -17542.358 -3567.5016 0 1811700 -3567.5711 -3567.5711 -129.40289 489.21649 516.86902 -1394.2942 -3567.5711 0 1811800 -3567.577 -3567.577 -86.473112 -325.85057 -117.68692 184.11816 -3567.577 0 1811900 -3567.5771 -3567.5771 5.0876859 -23.079157 40.075291 -1.7330763 -3567.5771 0 1812000 -3567.5771 -3567.5771 -1.9280087 -4.6712174 1.5613676 -2.6741763 -3567.5771 0 1812100 -3567.5772 -3567.5772 -1.9802125 -0.77581254 5.8090755 -10.9739 -3567.5772 0 1812200 -3567.5772 -3567.5772 0.01709011 -1.124773 2.3366106 -1.1605673 -3567.5772 0 1812300 -3567.5772 -3567.5772 -0.0038434606 0.063294645 0.0016614462 -0.076486473 -3567.5772 0 1812400 -3567.5772 -3567.5772 -3.2172587e-05 -2.411461e-05 -3.9134294e-05 -3.3268858e-05 -3567.5772 0 1812500 -3567.5772 -3567.5772 -2.0060254e-07 5.0343358e-07 -4.2797549e-07 -6.772657e-07 -3567.5772 0 1812568 -3567.5772 -3567.5772 2.5756669e-08 3.5767217e-08 -2.8823093e-08 7.0325883e-08 -3567.5772 0 Loop time of 2.13678 on 1 procs for 901 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 = -3567.50159049 -3567.57715452 -3567.57715452 Force two-norm initial, final = 20.2419 9.7073e-11 Force max component initial, final = 18.5559 7.4392e-11 Final line search alpha, max atom move = 1 7.4392e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 69.56 Neigh | 0.3677 | 0.3677 | 0.3677 | 0.0 | 17.21 Comm | 0.077344 | 0.077344 | 0.077344 | 0.0 | 3.62 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.06 Other | | 0.2038 | | | 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: 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 = 304 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 : 1812568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812568 -3568.966 -3568.966 -6713.3153 4223.6034 -5223.5411 -19140.008 -3568.966 0 1812600 -3569.0501 -3569.0501 1150.0467 -201.30289 3512.4874 138.95569 -3569.0501 0 1812700 -3569.0565 -3569.0565 207.02137 693.39609 -232.71117 160.3792 -3569.0565 0 1812800 -3569.0566 -3569.0566 -19.795467 -15.970941 36.524486 -79.939946 -3569.0566 0 1812900 -3569.0566 -3569.0566 8.6806274 27.221844 -1.3064972 0.12653501 -3569.0566 0 1813000 -3569.0566 -3569.0566 0.061789493 -0.022088078 -0.65375848 0.86121504 -3569.0566 0 1813100 -3569.0566 -3569.0566 0.72412395 0.3776304 1.276265 0.51847646 -3569.0566 0 1813200 -3569.0566 -3569.0566 0.76713371 1.2821404 0.011622452 1.0076383 -3569.0566 0 1813300 -3569.0566 -3569.0566 1.2731882 1.9201145 0.5513111 1.348139 -3569.0566 0 1813400 -3569.0566 -3569.0566 -0.091490513 -0.24801619 -0.062995087 0.036539741 -3569.0566 0 1813472 -3569.0566 -3569.0566 0.057396723 0.14032822 -0.05274465 0.0846066 -3569.0566 0 Loop time of 2.00896 on 1 procs for 904 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 = -3568.96597314 -3569.05658006 -3569.05658006 Force two-norm initial, final = 22.2734 0.000194939 Force max component initial, final = 20.2403 0.000148332 Final line search alpha, max atom move = 1 0.000148332 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.436 | 1.436 | 1.436 | 0.0 | 71.48 Neigh | 0.31219 | 0.31219 | 0.31219 | 0.0 | 15.54 Comm | 0.074846 | 0.074846 | 0.074846 | 0.0 | 3.73 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.06 Other | | 0.1845 | | | 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: 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 = 260 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 : 1813472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813472 -3570.4266 -3570.4266 -6440.0875 5002.4549 -5900.3929 -18422.325 -3570.4266 0 1813500 -3570.5044 -3570.5044 888.03966 1073.2601 621.41133 969.4476 -3570.5044 0 1813600 -3570.5137 -3570.5137 339.25849 1100.315 -286.84642 204.30689 -3570.5137 0 1813700 -3570.514 -3570.514 -33.71204 -52.504421 12.427703 -61.059401 -3570.514 0 1813800 -3570.514 -3570.514 -28.159886 -26.247031 -29.336787 -28.895839 -3570.514 0 1813900 -3570.514 -3570.514 -9.5101461 -8.0810464 -17.941663 -2.5077294 -3570.514 0 1814000 -3570.514 -3570.514 0.057953975 -0.01956834 -0.019349233 0.2127795 -3570.514 0 1814100 -3570.514 -3570.514 0.0027821564 0.0020766077 -0.0080653136 0.014335175 -3570.514 0 1814200 -3570.514 -3570.514 0.00089515281 0.0011234736 0.0012073407 0.00035464409 -3570.514 0 1814300 -3570.514 -3570.514 1.2782793e-06 -1.8554094e-06 5.4163047e-06 2.7394248e-07 -3570.514 0 1814316 -3570.514 -3570.514 2.5320902e-06 3.6876415e-06 3.0147387e-07 3.6071554e-06 -3570.514 0 Loop time of 1.92741 on 1 procs for 844 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 = -3570.42658833 -3570.51401327 -3570.51401327 Force two-norm initial, final = 21.9315 5.64198e-09 Force max component initial, final = 19.4756 3.89671e-09 Final line search alpha, max atom move = 1 3.89671e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 68.48 Neigh | 0.38603 | 0.38603 | 0.38603 | 0.0 | 20.03 Comm | 0.069851 | 0.069851 | 0.069851 | 0.0 | 3.62 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.05 Other | | 0.1504 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 262 Dangerous builds = 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 : 1814316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814316 -3571.65 -3571.65 -5153.6876 5692.9343 -6265.8984 -14888.099 -3571.65 0 1814400 -3571.7087 -3571.7087 -90.284702 -120.44035 -77.039748 -73.37401 -3571.7087 0 1814500 -3571.7094 -3571.7094 -58.217353 126.20161 -185.93744 -114.91623 -3571.7094 0 1814600 -3571.7094 -3571.7094 -2.9781343 -11.657466 11.46771 -8.744647 -3571.7094 0 1814700 -3571.7094 -3571.7094 3.6346705 15.541604 27.763198 -32.40079 -3571.7094 0 1814800 -3571.7094 -3571.7094 -0.43643391 -0.40354916 -0.70918322 -0.19656936 -3571.7094 0 1814900 -3571.7094 -3571.7094 -0.093788967 -0.57399183 -0.63202817 0.9246531 -3571.7094 0 1815000 -3571.7094 -3571.7094 0.093375058 0.21984821 0.061469014 -0.0011920504 -3571.7094 0 1815100 -3571.7094 -3571.7094 -0.035341254 -0.08304956 0.042088341 -0.065062543 -3571.7094 0 1815200 -3571.7094 -3571.7094 -3.6215621e-05 0.00015021681 0.00012887102 -0.00038773469 -3571.7094 0 1815300 -3571.7094 -3571.7094 -7.2503781e-07 -4.5486203e-07 -6.1605708e-07 -1.1041943e-06 -3571.7094 0 1815400 -3571.7094 -3571.7094 1.3132183e-07 1.5811427e-07 1.1944238e-07 1.1640884e-07 -3571.7094 0 1815401 -3571.7094 -3571.7094 -1.9431067e-08 -1.4498464e-08 -6.4611682e-08 2.0816944e-08 -3571.7094 0 Loop time of 2.52099 on 1 procs for 1085 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 = -3571.64998343 -3571.70941933 -3571.70941933 Force two-norm initial, final = 18.7494 1.16553e-10 Force max component initial, final = 15.7349 6.82815e-11 Final line search alpha, max atom move = 1 6.82815e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8402 | 1.8402 | 1.8402 | 0.0 | 73.00 Neigh | 0.32462 | 0.32462 | 0.32462 | 0.0 | 12.88 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 4.64 Output | 0.01692 | 0.01692 | 0.01692 | 0.0 | 0.67 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.05 Other | | 0.221 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 254 Dangerous builds = 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 : 1815401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815401 -3572.3157 -3572.3157 -2630.7563 6212.2017 -6228.8973 -7875.5733 -3572.3157 0 1815500 -3572.3334 -3572.3334 22.353184 36.982611 12.546385 17.530556 -3572.3334 0 1815600 -3572.3334 -3572.3334 -19.911872 -7.5453403 -55.099815 2.9095396 -3572.3334 0 1815700 -3572.3334 -3572.3334 -4.390347 -16.750072 2.9320198 0.64701074 -3572.3334 0 1815800 -3572.3334 -3572.3334 1.2513047 -0.32522205 1.2247081 2.8544282 -3572.3334 0 1815900 -3572.3334 -3572.3334 0.71837534 1.0146185 0.70845926 0.43204821 -3572.3334 0 1816000 -3572.3334 -3572.3334 0.35453333 -0.15469779 1.018109 0.20018876 -3572.3334 0 1816033 -3572.3334 -3572.3334 0.11861509 0.8796535 0.28471657 -0.8085248 -3572.3334 0 Loop time of 1.86432 on 1 procs for 632 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 = -3572.31567537 -3572.33342119 -3572.33342119 Force two-norm initial, final = 12.7531 0.00142599 Force max component initial, final = 8.32169 0.000929187 Final line search alpha, max atom move = 1 0.000929187 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 69.34 Neigh | 0.36773 | 0.36773 | 0.36773 | 0.0 | 19.72 Comm | 0.063826 | 0.063826 | 0.063826 | 0.0 | 3.42 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1391 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1816033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816033 -3572.1015 -3572.1015 1160.7151 6323.645 -5608.1595 2766.6598 -3572.1015 0 1816100 -3572.1043 -3572.1043 25.458106 40.309203 15.264174 20.80094 -3572.1043 0 1816200 -3572.1043 -3572.1043 -1.5659529 -5.8668372 0.53424153 0.63473689 -3572.1043 0 1816300 -3572.1043 -3572.1043 0.64346757 -0.16508365 3.1738226 -1.0783363 -3572.1043 0 1816400 -3572.1043 -3572.1043 -2.6926534 -2.9228772 -3.240827 -1.914256 -3572.1043 0 1816500 -3572.1043 -3572.1043 -0.080723028 0.073911019 -0.07996994 -0.23611016 -3572.1043 0 1816600 -3572.1043 -3572.1043 0.0035651423 0.011354344 -0.0092410389 0.0085821221 -3572.1043 0 1816700 -3572.1043 -3572.1043 3.1023907e-06 1.6711365e-05 -7.2754419e-07 -6.6766487e-06 -3572.1043 0 1816800 -3572.1043 -3572.1043 -2.6729707e-07 3.6583306e-07 -7.6658994e-07 -4.0113433e-07 -3572.1043 0 1816842 -3572.1043 -3572.1043 -1.0941218e-07 -7.9278561e-08 -1.2124496e-07 -1.2771304e-07 -3572.1043 0 Loop time of 1.59331 on 1 procs for 809 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 = -3572.10150778 -3572.10434539 -3572.10434539 Force two-norm initial, final = 9.43944 2.71294e-10 Force max component initial, final = 6.68114 1.34933e-10 Final line search alpha, max atom move = 1 1.34933e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2356 | 1.2356 | 1.2356 | 0.0 | 77.55 Neigh | 0.12954 | 0.12954 | 0.12954 | 0.0 | 8.13 Comm | 0.055423 | 0.055423 | 0.055423 | 0.0 | 3.48 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1716 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1816842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816842 -3570.8595 -3570.8595 5834.6356 5862.3097 -4401.9443 16043.541 -3570.8595 0 1816900 -3570.9169 -3570.9169 -21.744531 186.93741 -684.93654 432.76554 -3570.9169 0 1817000 -3570.9189 -3570.9189 -0.77487626 -27.241185 11.722021 13.194535 -3570.9189 0 1817100 -3570.919 -3570.919 -3.3107567 -1.325484 -5.6101915 -2.9965946 -3570.919 0 1817200 -3570.919 -3570.919 0.40183404 -6.4127287 1.3688161 6.2494147 -3570.919 0 1817300 -3570.919 -3570.919 -1.3690167 -0.55467956 -4.5310139 0.97864331 -3570.919 0 1817400 -3570.919 -3570.919 0.10445114 -0.08786287 0.13651626 0.26470003 -3570.919 0 1817500 -3570.919 -3570.919 0.51903066 0.55603412 0.52063248 0.4804254 -3570.919 0 1817600 -3570.919 -3570.919 -0.028949881 -0.059466604 0.0071471956 -0.034530235 -3570.919 0 1817700 -3570.919 -3570.919 0.00075285587 0.0018429025 -0.0019990862 0.0024147514 -3570.919 0 1817800 -3570.919 -3570.919 1.7567851e-05 4.0257259e-06 -0.00018841315 0.00023709098 -3570.919 0 1817900 -3570.919 -3570.919 -5.6163123e-07 -3.162996e-07 2.2594163e-06 -3.6280104e-06 -3570.919 0 1818000 -3570.919 -3570.919 -1.2185146e-07 -4.1000943e-07 3.4803685e-08 9.6513569e-09 -3570.919 0 1818087 -3570.919 -3570.919 5.3091703e-08 4.3667235e-10 1.0466599e-07 5.4172446e-08 -3570.919 0 Loop time of 2.82881 on 1 procs for 1245 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 = -3570.85953002 -3570.91900248 -3570.91900248 Force two-norm initial, final = 19.3568 1.38235e-10 Force max component initial, final = 16.9513 1.10626e-10 Final line search alpha, max atom move = 1 1.10626e-10 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.081 | 2.081 | 2.081 | 0.0 | 73.56 Neigh | 0.4104 | 0.4104 | 0.4104 | 0.0 | 14.51 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 3.97 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.05 Other | | 0.2233 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 221 Dangerous builds = 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 : 1818087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818087 -3568.7505 -3568.7505 10142.796 4766.7011 -2915.5954 28577.284 -3568.7505 0 1818100 -3568.8935 -3568.8935 1840.971 1716.8315 1432.6003 2373.4811 -3568.8935 0 1818200 -3568.9272 -3568.9272 193.51072 -659.14336 -242.41622 1482.0918 -3568.9272 0 1818300 -3568.9275 -3568.9275 10.858459 -39.404958 40.685659 31.294676 -3568.9275 0 1818400 -3568.9275 -3568.9275 -9.0053766 -20.647621 -4.6334131 -1.7350958 -3568.9275 0 1818500 -3568.9275 -3568.9275 -7.2250368 -9.7153223 -12.395821 0.43603324 -3568.9275 0 1818600 -3568.9275 -3568.9275 1.0643357 0.53951398 0.074421429 2.5790717 -3568.9275 0 1818700 -3568.9275 -3568.9275 0.33001499 2.2584634 1.1099073 -2.3783257 -3568.9275 0 1818800 -3568.9275 -3568.9275 -0.70962634 -0.54315535 -0.8620263 -0.72369736 -3568.9275 0 1818900 -3568.9275 -3568.9275 0.013899584 -0.012941486 -0.01430657 0.068946809 -3568.9275 0 1819000 -3568.9275 -3568.9275 -0.0069487749 0.0073757861 -0.001511645 -0.026710466 -3568.9275 0 1819100 -3568.9275 -3568.9275 0.0046444403 -0.013890965 0.011883618 0.015940668 -3568.9275 0 1819200 -3568.9275 -3568.9275 5.5102515e-06 -4.1007302e-05 -4.215767e-05 9.9695727e-05 -3568.9275 0 1819300 -3568.9275 -3568.9275 2.7303707e-09 -9.8639737e-08 1.4593585e-07 -3.9104998e-08 -3568.9275 0 1819314 -3568.9275 -3568.9275 -2.2995464e-07 4.4786803e-08 -7.2819336e-07 -6.4573765e-09 -3568.9275 0 Loop time of 2.59374 on 1 procs for 1227 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 = -3568.75052938 -3568.92750287 -3568.92750287 Force two-norm initial, final = 32.1333 8.83306e-10 Force max component initial, final = 30.2008 7.699e-10 Final line search alpha, max atom move = 1 7.699e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8596 | 1.8596 | 1.8596 | 0.0 | 71.70 Neigh | 0.37232 | 0.37232 | 0.37232 | 0.0 | 14.35 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 5.69 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.01 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.06 Other | | 0.2123 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 290 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819314 -3566.1567 -3566.1567 13091.293 3139.3795 -1582.6988 37717.2 -3566.1567 0 1819400 -3566.4402 -3566.4402 -965.43943 -447.84 -1125.0876 -1323.3907 -3566.4402 0 1819500 -3566.4454 -3566.4454 194.80397 136.91408 254.97141 192.52642 -3566.4454 0 1819600 -3566.4454 -3566.4454 -15.678267 -0.39993639 -22.079947 -24.554916 -3566.4454 0 1819700 -3566.4455 -3566.4455 -1.4555639 10.009598 -15.114588 0.73829799 -3566.4455 0 1819800 -3566.4455 -3566.4455 0.096960724 -0.21662565 0.16441244 0.34309539 -3566.4455 0 1819900 -3566.4455 -3566.4455 -0.24420887 -0.70784855 -0.26705164 0.2422736 -3566.4455 0 1820000 -3566.4455 -3566.4455 0.1014274 0.13511972 -0.009152582 0.17831505 -3566.4455 0 1820100 -3566.4455 -3566.4455 0.02362167 0.031075287 0.013553569 0.026236154 -3566.4455 0 1820200 -3566.4455 -3566.4455 -0.00027693098 -0.00030228083 -0.00044595052 -8.2561587e-05 -3566.4455 0 1820300 -3566.4455 -3566.4455 5.6193395e-06 6.2093243e-06 4.2652555e-06 6.3834386e-06 -3566.4455 0 1820367 -3566.4455 -3566.4455 -3.8682253e-07 -8.7240839e-07 -8.097836e-07 5.2172439e-07 -3566.4455 0 Loop time of 2.55909 on 1 procs for 1053 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 = -3566.15671077 -3566.44545559 -3566.44545559 Force two-norm initial, final = 41.8051 1.4062e-09 Force max component initial, final = 39.8751 9.22868e-10 Final line search alpha, max atom move = 1 9.22868e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8338 | 1.8338 | 1.8338 | 0.0 | 71.66 Neigh | 0.37816 | 0.37816 | 0.37816 | 0.0 | 14.78 Comm | 0.089984 | 0.089984 | 0.089984 | 0.0 | 3.52 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.05 Other | | 0.2556 | | | 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: 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 = 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 : 1820367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820367 -3563.446 -3563.446 13955.496 1123.7481 -768.08087 41510.821 -3563.446 0 1820400 -3563.7671 -3563.7671 211.29283 72.006345 614.89749 -53.025361 -3563.7671 0 1820500 -3563.7881 -3563.7881 -64.750021 -112.42999 -65.464468 -16.355608 -3563.7881 0 1820600 -3563.7886 -3563.7886 25.157457 44.451515 5.8560961 25.164759 -3563.7886 0 1820700 -3563.7887 -3563.7887 -22.870086 -142.55143 129.80435 -55.863175 -3563.7887 0 1820800 -3563.7887 -3563.7887 1.8233051 -0.40754744 -0.50358425 6.3810469 -3563.7887 0 1820900 -3563.7887 -3563.7887 -2.979017 -3.4705315 -0.25356658 -5.2129529 -3563.7887 0 1821000 -3563.7887 -3563.7887 0.14635372 0.62543228 -0.97127067 0.78489956 -3563.7887 0 1821100 -3563.7887 -3563.7887 0.0029567562 -0.025312275 -0.018337019 0.052519562 -3563.7887 0 1821200 -3563.7887 -3563.7887 4.9784242e-05 0.00034367133 -5.1064949e-05 -0.00014325366 -3563.7887 0 1821300 -3563.7887 -3563.7887 9.3740103e-06 0.0001162174 -4.5776812e-05 -4.2318557e-05 -3563.7887 0 1821400 -3563.7887 -3563.7887 4.9694819e-07 6.607845e-07 2.0256744e-06 -1.1956144e-06 -3563.7887 0 1821484 -3563.7887 -3563.7887 1.5235113e-07 1.1374844e-07 1.4099946e-07 2.0230548e-07 -3563.7887 0 Loop time of 2.86943 on 1 procs for 1117 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 = -3563.44597043 -3563.78866786 -3563.78866786 Force two-norm initial, final = 45.8556 3.50843e-10 Force max component initial, final = 43.9076 2.1397e-10 Final line search alpha, max atom move = 1 2.1397e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0729 | 2.0729 | 2.0729 | 0.0 | 72.24 Neigh | 0.40672 | 0.40672 | 0.40672 | 0.0 | 14.17 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 4.26 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.01 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.05 Other | | 0.2659 | | | 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: 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 = 293 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 : 1821484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821484 -3560.8578 -3560.8578 13827.394 -242.46582 -105.46451 41830.114 -3560.8578 0 1821500 -3561.1507 -3561.1507 1883.1768 4053.7127 -451.50358 2047.3214 -3561.1507 0 1821600 -3561.1956 -3561.1956 -462.24207 58.514539 -698.64678 -746.59396 -3561.1956 0 1821700 -3561.1968 -3561.1968 -81.323357 -110.13307 -58.456721 -75.380279 -3561.1968 0 1821800 -3561.1968 -3561.1968 -9.5536238 -13.867287 -2.1497996 -12.643785 -3561.1968 0 1821900 -3561.1968 -3561.1968 0.30033395 -0.24395177 1.6630244 -0.51807082 -3561.1968 0 1822000 -3561.1968 -3561.1968 -0.29632861 -0.25618934 -0.21955347 -0.41324301 -3561.1968 0 1822100 -3561.1968 -3561.1968 -0.0030682054 0.028001294 0.010544038 -0.047749948 -3561.1968 0 1822200 -3561.1968 -3561.1968 -0.00019338598 -0.0114288 0.01164118 -0.00079253771 -3561.1968 0 1822300 -3561.1968 -3561.1968 -3.0041708e-07 2.2149759e-05 2.7028532e-05 -5.0079541e-05 -3561.1968 0 1822346 -3561.1968 -3561.1968 1.1238663e-07 -4.3940074e-07 -4.6152216e-08 8.2271284e-07 -3561.1968 0 Loop time of 3.02307 on 1 procs for 862 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 = -3560.8578123 -3561.19684798 -3561.19684798 Force two-norm initial, final = 46.1527 1.74634e-09 Force max component initial, final = 44.27 8.70646e-10 Final line search alpha, max atom move = 1 8.70646e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.073 | 2.073 | 2.073 | 0.0 | 68.57 Neigh | 0.50022 | 0.50022 | 0.50022 | 0.0 | 16.55 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 3.61 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.04 Other | | 0.3393 | | | 11.22 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: 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 = 219 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 : 1822346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822346 -3558.5041 -3558.5041 13039.53 -939.04574 329.901 39727.734 -3558.5041 0 1822400 -3558.797 -3558.797 -1309.2089 -2193.4386 -2570.0606 835.87265 -3558.797 0 1822500 -3558.8055 -3558.8055 -81.072074 -29.425557 -142.29815 -71.492517 -3558.8055 0 1822600 -3558.8056 -3558.8056 -35.331297 -28.540405 -37.98112 -39.472366 -3558.8056 0 1822700 -3558.8056 -3558.8056 -17.650023 -11.571913 -75.62208 34.243925 -3558.8056 0 1822800 -3558.8056 -3558.8056 -4.0214487 -4.5732153 13.710038 -21.201169 -3558.8056 0 1822900 -3558.8056 -3558.8056 -0.64943971 4.9803829 -5.5422779 -1.386424 -3558.8056 0 1823000 -3558.8056 -3558.8056 2.1763389 1.7051125 2.7136195 2.1102846 -3558.8056 0 1823100 -3558.8056 -3558.8056 -0.048194718 -0.063477432 -0.091303764 0.010197043 -3558.8056 0 1823143 -3558.8056 -3558.8056 3.7751207e-05 -0.00023422212 0.00023843447 0.00010904127 -3558.8056 0 Loop time of 1.97639 on 1 procs for 797 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 = -3558.50407539 -3558.80562452 -3558.80562452 Force two-norm initial, final = 43.8024 1.85134e-06 Force max component initial, final = 42.0687 4.42554e-07 Final line search alpha, max atom move = 1 4.42554e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2748 | 1.2748 | 1.2748 | 0.0 | 64.50 Neigh | 0.44144 | 0.44144 | 0.44144 | 0.0 | 22.34 Comm | 0.08562 | 0.08562 | 0.08562 | 0.0 | 4.33 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.1734 | | | 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: 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 = 313 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 : 1823143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823143 -3556.4401 -3556.4401 11714.007 -1475.1695 476.75992 36140.429 -3556.4401 0 1823200 -3556.6799 -3556.6799 -1889.781 -2948.9013 -3198.2513 477.80961 -3556.6799 0 1823300 -3556.6857 -3556.6857 -159.20051 -573.42379 -42.028502 137.85076 -3556.6857 0 1823400 -3556.686 -3556.686 -10.361222 -17.666396 7.1873384 -20.604608 -3556.686 0 1823500 -3556.686 -3556.686 -10.407913 -4.1752914 -23.193319 -3.8551289 -3556.686 0 1823600 -3556.686 -3556.686 -12.670891 4.9506086 -18.469186 -24.494097 -3556.686 0 1823700 -3556.686 -3556.686 0.55213571 -0.32743381 1.1216977 0.86214327 -3556.686 0 1823800 -3556.686 -3556.686 0.06116375 -0.1991207 0.21884415 0.16376779 -3556.686 0 1823900 -3556.686 -3556.686 0.001965838 0.00012712344 -0.0018462134 0.0076166038 -3556.686 0 1824000 -3556.686 -3556.686 0.0010697056 0.0016522168 0.0012525934 0.0003043066 -3556.686 0 1824084 -3556.686 -3556.686 -2.2493798e-06 -3.8136683e-06 -3.3436428e-05 3.0501957e-05 -3556.686 0 Loop time of 2.76986 on 1 procs for 941 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 = -3556.44006064 -3556.68596903 -3556.68596903 Force two-norm initial, final = 39.826 4.94622e-08 Force max component initial, final = 38.2913 3.54429e-08 Final line search alpha, max atom move = 1 3.54429e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0718 | 2.0718 | 2.0718 | 0.0 | 74.80 Neigh | 0.32347 | 0.32347 | 0.32347 | 0.0 | 11.68 Comm | 0.074644 | 0.074644 | 0.074644 | 0.0 | 2.69 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.05 Other | | 0.2983 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 243 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824084 -3554.6792 -3554.6792 9952.409 -1805.7524 439.47713 31223.502 -3554.6792 0 1824100 -3554.8403 -3554.8403 646.87497 1245.0368 583.87937 111.70876 -3554.8403 0 1824200 -3554.8648 -3554.8648 489.15801 345.86754 512.46051 609.14598 -3554.8648 0 1824300 -3554.8655 -3554.8655 -21.430109 4.1186085 -53.581274 -14.827662 -3554.8655 0 1824400 -3554.8656 -3554.8656 -9.76348 -20.995268 -8.7668498 0.47167817 -3554.8656 0 1824500 -3554.8656 -3554.8656 -2.1012698 -5.5188064 -2.3093593 1.5243563 -3554.8656 0 1824600 -3554.8656 -3554.8656 0.29731719 0.14392807 0.15949947 0.58852402 -3554.8656 0 1824700 -3554.8656 -3554.8656 -0.29791594 -0.098627697 -0.38434754 -0.41077259 -3554.8656 0 1824800 -3554.8656 -3554.8656 0.034929404 0.02080239 0.28132772 -0.1973419 -3554.8656 0 1824900 -3554.8656 -3554.8656 -0.0020251904 0.0019016766 -0.025861965 0.017884717 -3554.8656 0 1825000 -3554.8656 -3554.8656 -2.5134096e-05 1.9094927e-05 3.9660077e-05 -0.00013415729 -3554.8656 0 1825100 -3554.8656 -3554.8656 -3.042074e-05 -3.4149712e-05 -3.2247937e-05 -2.4864571e-05 -3554.8656 0 1825111 -3554.8656 -3554.8656 -5.2918201e-07 -1.054001e-06 -3.0450761e-07 -2.2903742e-07 -3554.8656 0 Loop time of 2.87379 on 1 procs for 1027 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 = -3554.67915284 -3554.86557465 -3554.86557465 Force two-norm initial, final = 34.4377 1.95069e-09 Force max component initial, final = 33.099 1.1179e-09 Final line search alpha, max atom move = 1 1.1179e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0909 | 2.0909 | 2.0909 | 0.0 | 72.76 Neigh | 0.38522 | 0.38522 | 0.38522 | 0.0 | 13.40 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 4.43 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.05 Other | | 0.2686 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 275 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825111 -3553.2113 -3553.2113 8273.855 -1913.4334 439.50367 26295.495 -3553.2113 0 1825200 -3553.343 -3553.343 230.7893 -1266.5635 -33.980915 1992.9123 -3553.343 0 1825300 -3553.3446 -3553.3446 -46.081748 -71.743114 -98.099531 31.5974 -3553.3446 0 1825400 -3553.3446 -3553.3446 -91.108015 -46.997202 -83.012653 -143.31419 -3553.3446 0 1825500 -3553.3446 -3553.3446 3.2960763 18.346859 -15.85211 7.3934795 -3553.3446 0 1825600 -3553.3446 -3553.3446 -0.38888896 0.14460159 -1.1242625 -0.18700599 -3553.3446 0 1825700 -3553.3446 -3553.3446 -0.0473149 0.0053353895 -0.030934251 -0.11634584 -3553.3446 0 1825800 -3553.3446 -3553.3446 -0.11974701 -0.19409845 -0.025992019 -0.13915056 -3553.3446 0 1825900 -3553.3446 -3553.3446 -0.048423939 -0.054335162 -0.030830189 -0.060106465 -3553.3446 0 1826000 -3553.3446 -3553.3446 -0.00013340874 7.8318819e-06 -0.00036275357 -4.5304539e-05 -3553.3446 0 1826100 -3553.3446 -3553.3446 -4.7684062e-06 -6.3298173e-06 -1.8326207e-06 -6.1427806e-06 -3553.3446 0 1826200 -3553.3446 -3553.3446 4.5733532e-06 8.165391e-06 3.5656281e-06 1.9890406e-06 -3553.3446 0 1826300 -3553.3446 -3553.3446 -3.4101124e-07 -4.4402083e-07 -1.2254258e-07 -4.564703e-07 -3553.3446 0 1826335 -3553.3446 -3553.3446 1.5832206e-07 9.605767e-09 1.4524858e-07 3.2011184e-07 -3553.3446 0 Loop time of 2.6833 on 1 procs for 1224 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 = -3553.21128274 -3553.34458459 -3553.34458459 Force two-norm initial, final = 29.0208 6.73252e-10 Force max component initial, final = 27.8879 3.39495e-10 Final line search alpha, max atom move = 1 3.39495e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.027 | 2.027 | 2.027 | 0.0 | 75.54 Neigh | 0.34945 | 0.34945 | 0.34945 | 0.0 | 13.02 Comm | 0.098697 | 0.098697 | 0.098697 | 0.0 | 3.68 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.05 Other | | 0.2064 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 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 : 1826335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826335 -3552.0241 -3552.0241 6717.7483 -1673.0682 413.2239 21413.089 -3552.0241 0 1826400 -3552.1115 -3552.1115 -1632.0348 -2521.1383 -572.05931 -1802.9069 -3552.1115 0 1826500 -3552.1133 -3552.1133 -20.784835 -26.323204 -39.483083 3.4517839 -3552.1133 0 1826600 -3552.1134 -3552.1134 -8.6275732 21.153385 -25.467145 -21.568959 -3552.1134 0 1826700 -3552.1134 -3552.1134 -1.9213205 -1.8510797 0.37577526 -4.2886572 -3552.1134 0 1826800 -3552.1134 -3552.1134 1.3947164 2.5289024 3.401508 -1.7462611 -3552.1134 0 1826900 -3552.1134 -3552.1134 -0.022439885 0.13103629 -0.93242271 0.73406676 -3552.1134 0 1827000 -3552.1134 -3552.1134 0.32923108 -0.0062387679 0.71809843 0.27583359 -3552.1134 0 1827100 -3552.1134 -3552.1134 0.000114517 -0.00032476501 0.00038089004 0.00028742597 -3552.1134 0 1827200 -3552.1134 -3552.1134 -0.0013957225 -0.001327379 -0.0012518226 -0.001607966 -3552.1134 0 1827234 -3552.1134 -3552.1134 7.9746693e-07 1.4103688e-05 1.5500412e-05 -2.7211699e-05 -3552.1134 0 Loop time of 2.1334 on 1 procs for 899 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 = -3552.02414979 -3552.11339812 -3552.11339812 Force two-norm initial, final = 23.6333 4.65869e-08 Force max component initial, final = 22.7187 2.8871e-08 Final line search alpha, max atom move = 1 2.8871e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 68.78 Neigh | 0.41091 | 0.41091 | 0.41091 | 0.0 | 19.26 Comm | 0.080388 | 0.080388 | 0.080388 | 0.0 | 3.77 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.05 Other | | 0.1735 | | | 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: 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 = 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 : 1827234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827234 -3551.1079 -3551.1079 4976.0668 -1682.8858 232.98185 16378.104 -3551.1079 0 1827300 -3551.1598 -3551.1598 -245.84472 220.44657 -405.86303 -552.11771 -3551.1598 0 1827400 -3551.1615 -3551.1615 -77.838648 -45.467231 -95.339781 -92.708932 -3551.1615 0 1827500 -3551.1615 -3551.1615 5.3467974 16.494212 4.8260613 -5.2798808 -3551.1615 0 1827600 -3551.1615 -3551.1615 -26.965087 -19.993734 -15.030318 -45.871208 -3551.1615 0 1827700 -3551.1615 -3551.1615 -0.23063731 0.24093558 1.1937195 -2.126567 -3551.1615 0 1827800 -3551.1615 -3551.1615 0.011286123 0.0045296611 -0.0054800295 0.034808737 -3551.1615 0 1827900 -3551.1615 -3551.1615 7.6400032e-05 0.00024241952 0.00032379072 -0.00033701015 -3551.1615 0 1827992 -3551.1615 -3551.1615 -2.3667735e-07 -7.2253934e-07 -2.0060419e-06 2.0185492e-06 -3551.1615 0 Loop time of 1.99734 on 1 procs for 758 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 = -3551.10787644 -3551.16151359 -3551.16151359 Force two-norm initial, final = 18.1205 6.24926e-09 Force max component initial, final = 17.3825 2.14233e-09 Final line search alpha, max atom move = 1 2.14233e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 68.05 Neigh | 0.44243 | 0.44243 | 0.44243 | 0.0 | 22.15 Comm | 0.061106 | 0.061106 | 0.061106 | 0.0 | 3.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.05 Other | | 0.1335 | | | 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: 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 = 280 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 : 1827992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827992 -3550.4494 -3550.4494 3716.8334 -999.44193 251.10658 11898.835 -3550.4494 0 1828000 -3550.4679 -3550.4679 -1999.5503 -2333.4025 -4533.4176 868.16915 -3550.4679 0 1828100 -3550.4776 -3550.4776 -234.46856 -407.76511 -342.01898 46.378405 -3550.4776 0 1828200 -3550.4777 -3550.4777 -21.863175 -48.202748 -8.4314857 -8.9552903 -3550.4777 0 1828300 -3550.4777 -3550.4777 -2.4211509 -8.2179021 4.4217578 -3.4673084 -3550.4777 0 1828400 -3550.4777 -3550.4777 0.61786285 0.93118037 0.18728374 0.73512444 -3550.4777 0 1828500 -3550.4777 -3550.4777 0.79983743 0.37720354 1.2091287 0.81318008 -3550.4777 0 1828600 -3550.4777 -3550.4777 0.15541226 0.28814154 -0.093962049 0.27205728 -3550.4777 0 1828700 -3550.4777 -3550.4777 0.001737391 0.085352408 -0.041932233 -0.038208002 -3550.4777 0 1828800 -3550.4777 -3550.4777 0.0066434984 0.0065402373 0.007511261 0.0058789968 -3550.4777 0 1828900 -3550.4777 -3550.4777 2.0576106e-05 -2.4234646e-05 -6.6646854e-05 0.00015260982 -3550.4777 0 1829000 -3550.4777 -3550.4777 -4.9805006e-05 -3.7073457e-05 -5.4269229e-05 -5.8072333e-05 -3550.4777 0 1829100 -3550.4777 -3550.4777 3.3694376e-07 -1.2654506e-07 -9.1136412e-07 2.0487405e-06 -3550.4777 0 1829135 -3550.4777 -3550.4777 -1.2266013e-06 -1.2205326e-06 -2.2709103e-06 -1.8836091e-07 -3550.4777 0 Loop time of 2.58789 on 1 procs for 1143 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 = -3550.44940897 -3550.47774691 -3550.47774691 Force two-norm initial, final = 13.1338 2.75735e-09 Force max component initial, final = 12.6317 2.4112e-09 Final line search alpha, max atom move = 1 2.4112e-09 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9748 | 1.9748 | 1.9748 | 0.0 | 76.31 Neigh | 0.28732 | 0.28732 | 0.28732 | 0.0 | 11.10 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.77 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.05 Other | | 0.2008 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 218 Dangerous builds = 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 : 1829135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829135 -3550.0402 -3550.0402 2278.5555 -742.01934 213.5624 7364.1233 -3550.0402 0 1829200 -3550.051 -3550.051 -48.232054 -76.656875 -35.044757 -32.994529 -3550.051 0 1829300 -3550.0512 -3550.0512 9.7209034 -26.174571 8.231304 47.105977 -3550.0512 0 1829400 -3550.0513 -3550.0513 10.749978 22.806033 -4.6627724 14.106672 -3550.0513 0 1829492 -3550.0513 -3550.0513 -0.71347794 -0.69170529 -1.5895224 0.14079385 -3550.0513 0 Loop time of 1.15291 on 1 procs for 357 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 = -3550.04022325 -3550.05125136 -3550.05125136 Force two-norm initial, final = 8.14046 0.00211066 Force max component initial, final = 7.8192 0.00168793 Final line search alpha, max atom move = 1 0.00168793 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71121 | 0.71121 | 0.71121 | 0.0 | 61.69 Neigh | 0.28122 | 0.28122 | 0.28122 | 0.0 | 24.39 Comm | 0.085463 | 0.085463 | 0.085463 | 0.0 | 7.41 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.04 Other | | 0.0745 | | | 6.46 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 152 Dangerous builds = 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 : 1829492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829492 -3549.8755 -3549.8755 892.78344 -233.94946 15.486507 2896.8133 -3549.8755 0 1829500 -3549.8766 -3549.8766 -491.62181 -637.623 -1090.7706 253.52817 -3549.8766 0 1829600 -3549.8773 -3549.8773 -13.827745 -45.979761 61.415844 -56.919318 -3549.8773 0 1829700 -3549.8773 -3549.8773 -12.116655 -23.256444 -6.8324663 -6.2610548 -3549.8773 0 1829800 -3549.8773 -3549.8773 0.44320004 7.3151439 -2.6201676 -3.3653762 -3549.8773 0 1829900 -3549.8773 -3549.8773 -0.04239804 -0.0335338 -0.54464829 0.45098797 -3549.8773 0 1830000 -3549.8773 -3549.8773 -0.045152947 0.022865272 -0.21199239 0.053668281 -3549.8773 0 1830100 -3549.8773 -3549.8773 0.0045902183 -0.017225277 0.084889148 -0.053893217 -3549.8773 0 1830200 -3549.8773 -3549.8773 1.0114392e-05 -0.00040226708 0.00019059205 0.0002420182 -3549.8773 0 1830254 -3549.8773 -3549.8773 2.2150552e-06 2.0247594e-05 -2.1297518e-05 7.6950899e-06 -3549.8773 0 Loop time of 2.43956 on 1 procs for 762 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 = -3549.87546557 -3549.87728462 -3549.87728462 Force two-norm initial, final = 3.2015 3.2428e-08 Force max component initial, final = 3.07619 2.26174e-08 Final line search alpha, max atom move = 1 2.26174e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 67.48 Neigh | 0.38968 | 0.38968 | 0.38968 | 0.0 | 15.97 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 4.57 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.291 | | | 11.93 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 182 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 : 1830254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830254 -3549.9541 -3549.9541 -259.77764 327.81132 43.726666 -1150.8709 -3549.9541 0 1830300 -3549.9544 -3549.9544 -26.968891 -36.708853 -103.15535 58.95753 -3549.9544 0 1830400 -3549.9544 -3549.9544 2.8355513 -2.2010696 6.2980457 4.4096778 -3549.9544 0 1830500 -3549.9544 -3549.9544 2.5350264 2.2663777 -1.2101211 6.5488226 -3549.9544 0 1830600 -3549.9544 -3549.9544 -0.30102429 -0.24905542 -0.73504239 0.081024949 -3549.9544 0 1830700 -3549.9544 -3549.9544 0.50355101 0.54474434 0.62088348 0.34502522 -3549.9544 0 1830800 -3549.9544 -3549.9544 0.0034527786 0.0059851139 0.0035479033 0.00082531865 -3549.9544 0 1830879 -3549.9544 -3549.9544 -0.0016384194 -0.0034765383 0.00040793509 -0.0018466549 -3549.9544 0 Loop time of 1.57915 on 1 procs for 625 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 = -3549.95408808 -3549.95439993 -3549.95439993 Force two-norm initial, final = 1.31999 5.28263e-06 Force max component initial, final = 1.2222 3.69192e-06 Final line search alpha, max atom move = 1 3.69192e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 81.54 Neigh | 0.15364 | 0.15364 | 0.15364 | 0.0 | 9.73 Comm | 0.04098 | 0.04098 | 0.04098 | 0.0 | 2.60 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.05 Other | | 0.09569 | | | 6.06 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: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830879 -3550.2749 -3550.2749 -1704.1049 422.03638 -113.71 -5420.641 -3550.2749 0 1830900 -3550.2803 -3550.2803 -570.75872 -274.90287 -23.900521 -1413.4728 -3550.2803 0 1831000 -3550.2812 -3550.2812 -57.661427 -216.01842 58.378907 -15.344766 -3550.2812 0 1831100 -3550.2812 -3550.2812 1.2346028 -9.8372514 15.020033 -1.478973 -3550.2812 0 1831200 -3550.2812 -3550.2812 -3.2954139 -2.1727911 -4.6352516 -3.0781991 -3550.2812 0 1831300 -3550.2812 -3550.2812 -0.12470976 -0.090902705 -0.048723744 -0.23450282 -3550.2812 0 1831400 -3550.2812 -3550.2812 -0.024669019 -0.024350875 -0.0031111703 -0.046545011 -3550.2812 0 1831500 -3550.2812 -3550.2812 -0.0074337092 -0.015461344 -7.3021837e-05 -0.0067667617 -3550.2812 0 1831600 -3550.2812 -3550.2812 -0.00050315256 -0.0016917628 0.00063165526 -0.0004493501 -3550.2812 0 1831700 -3550.2812 -3550.2812 1.0577956e-07 7.147506e-08 2.3006471e-08 2.2285716e-07 -3550.2812 0 1831705 -3550.2812 -3550.2812 -1.164433e-07 -9.0596188e-08 -8.8995956e-08 -1.6973776e-07 -3550.2812 0 Loop time of 1.53274 on 1 procs for 826 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 = -3550.2749416 -3550.28124048 -3550.28124048 Force two-norm initial, final = 5.97888 2.75104e-10 Force max component initial, final = 5.7565 1.80254e-10 Final line search alpha, max atom move = 1 1.80254e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 71.92 Neigh | 0.20484 | 0.20484 | 0.20484 | 0.0 | 13.36 Comm | 0.05856 | 0.05856 | 0.05856 | 0.0 | 3.82 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1657 | | | 10.81 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 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 : 1831705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831705 -3550.8427 -3550.8427 -2884.4008 968.79776 -195.48337 -9426.5168 -3550.8427 0 1831800 -3550.862 -3550.862 -210.47388 -220.85037 -296.90031 -113.67095 -3550.862 0 1831900 -3550.8623 -3550.8623 -6.6739779 10.06939 -34.792776 4.7014517 -3550.8623 0 1832000 -3550.8623 -3550.8623 -3.7475309 -7.6981796 -6.2624698 2.7180567 -3550.8623 0 1832100 -3550.8623 -3550.8623 -2.1086165 0.1611208 -21.363414 14.876444 -3550.8623 0 1832200 -3550.8623 -3550.8623 1.4450423 2.4526408 1.4549768 0.42750938 -3550.8623 0 1832300 -3550.8623 -3550.8623 -0.58153771 -0.59178894 -0.29374907 -0.85907513 -3550.8623 0 1832400 -3550.8623 -3550.8623 -0.0088008505 0.033701174 0.012005247 -0.072108973 -3550.8623 0 1832500 -3550.8623 -3550.8623 -3.4061824e-05 -2.8995354e-05 -4.3423509e-05 -2.976661e-05 -3550.8623 0 1832600 -3550.8623 -3550.8623 9.8971525e-09 9.2614804e-07 -5.7479061e-07 -3.2166597e-07 -3550.8623 0 1832678 -3550.8623 -3550.8623 8.5518629e-08 1.1776197e-07 7.6646677e-08 6.2147239e-08 -3550.8623 0 Loop time of 2.32177 on 1 procs for 973 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 = -3550.84274773 -3550.8622624 -3550.8622624 Force two-norm initial, final = 10.422 1.71149e-10 Force max component initial, final = 10.0096 1.25025e-10 Final line search alpha, max atom move = 1 1.25025e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6716 | 1.6716 | 1.6716 | 0.0 | 72.00 Neigh | 0.29509 | 0.29509 | 0.29509 | 0.0 | 12.71 Comm | 0.08714 | 0.08714 | 0.08714 | 0.0 | 3.75 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.06 Other | | 0.2664 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 1832678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832678 -3551.6661 -3551.6661 -4219.7702 1062.4642 -276.82136 -13444.954 -3551.6661 0 1832700 -3551.7009 -3551.7009 1394.2954 -15.080246 5148.4691 -950.50275 -3551.7009 0 1832800 -3551.7062 -3551.7062 -105.3004 -77.364796 -93.488553 -145.04786 -3551.7062 0 1832900 -3551.7064 -3551.7064 4.147543 -53.547787 9.2329919 56.757424 -3551.7064 0 1833000 -3551.7064 -3551.7064 -22.243979 -56.466141 23.313054 -33.578851 -3551.7064 0 1833100 -3551.7064 -3551.7064 1.9897668 -0.12989422 3.4770629 2.6221316 -3551.7064 0 1833200 -3551.7064 -3551.7064 0.27731119 1.4449761 -1.6172909 1.0042484 -3551.7064 0 1833300 -3551.7064 -3551.7064 -0.64836231 0.13338789 -1.0999796 -0.97849523 -3551.7064 0 1833400 -3551.7064 -3551.7064 0.34640274 0.095343516 -0.20615574 1.1500204 -3551.7064 0 1833500 -3551.7064 -3551.7064 -0.635375 -0.43146416 -0.68028497 -0.79437588 -3551.7064 0 1833600 -3551.7064 -3551.7064 -0.015926377 -0.029639223 -0.0028600534 -0.015279856 -3551.7064 0 1833640 -3551.7064 -3551.7064 0.024212717 -0.04633089 0.099894851 0.019074189 -3551.7064 0 Loop time of 2.33839 on 1 procs for 962 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 = -3551.66607925 -3551.70644661 -3551.70644661 Force two-norm initial, final = 14.8339 0.000134939 Force max component initial, final = 14.2744 0.000106035 Final line search alpha, max atom move = 1 0.000106035 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6622 | 1.6622 | 1.6622 | 0.0 | 71.08 Neigh | 0.39287 | 0.39287 | 0.39287 | 0.0 | 16.80 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 4.33 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.05 Other | | 0.1806 | | | 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: 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 = 255 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 : 1833640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833640 -3552.7548 -3552.7548 -5495.6965 1312.0224 -420.64 -17378.472 -3552.7548 0 1833700 -3552.8217 -3552.8217 240.41435 -1402.796 221.33252 1902.7066 -3552.8217 0 1833800 -3552.8235 -3552.8235 12.668051 11.291113 -2.9634458 29.676486 -3552.8235 0 1833900 -3552.8236 -3552.8236 -27.517279 -35.813688 -61.846203 15.108055 -3552.8236 0 1834000 -3552.8236 -3552.8236 0.034066875 0.24637189 0.26124702 -0.40541828 -3552.8236 0 1834100 -3552.8236 -3552.8236 -0.35285082 -0.57714911 -0.37859425 -0.1028091 -3552.8236 0 1834200 -3552.8236 -3552.8236 -0.19906268 -0.33783176 -0.21686783 -0.042488463 -3552.8236 0 1834300 -3552.8236 -3552.8236 -0.11147636 -0.010648639 -0.027430969 -0.29634946 -3552.8236 0 1834399 -3552.8236 -3552.8236 0.20577851 0.19998962 0.25661529 0.16073063 -3552.8236 0 Loop time of 1.53688 on 1 procs for 759 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 = -3552.75480817 -3552.82355749 -3552.82355749 Force two-norm initial, final = 19.1713 0.000410316 Force max component initial, final = 18.4462 0.000272308 Final line search alpha, max atom move = 1 0.000272308 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 74.29 Neigh | 0.21852 | 0.21852 | 0.21852 | 0.0 | 14.22 Comm | 0.054312 | 0.054312 | 0.054312 | 0.0 | 3.53 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1213 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 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 : 1834399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834399 -3554.1227 -3554.1227 -6525.6357 1584.2592 -172.84316 -20988.323 -3554.1227 0 1834400 -3554.1276 -3554.1276 3216.4206 4857.7887 4187.8476 603.62542 -3554.1276 0 1834500 -3554.2252 -3554.2252 -26.616845 71.874844 3.7351479 -155.46053 -3554.2252 0 1834600 -3554.2264 -3554.2264 -12.973933 -8.6179247 27.705999 -58.009872 -3554.2264 0 1834700 -3554.2264 -3554.2264 -66.540159 12.93982 -108.15029 -104.41001 -3554.2264 0 1834800 -3554.2264 -3554.2264 2.2127995 2.1251342 2.3451752 2.1680891 -3554.2264 0 1834900 -3554.2264 -3554.2264 0.73251006 2.5154607 0.83354178 -1.1514723 -3554.2264 0 1835000 -3554.2264 -3554.2264 0.38760727 -1.4848431 1.2299253 1.4177396 -3554.2264 0 1835100 -3554.2264 -3554.2264 0.064652484 0.26128194 -0.15588785 0.088563369 -3554.2264 0 1835200 -3554.2264 -3554.2264 0.098885748 0.060199408 0.21006214 0.026395699 -3554.2264 0 1835300 -3554.2264 -3554.2264 -0.0035866879 -0.13224741 0.083557282 0.037930066 -3554.2264 0 1835400 -3554.2264 -3554.2264 -0.078240612 -0.027780726 -0.14478892 -0.06215219 -3554.2264 0 1835500 -3554.2264 -3554.2264 -0.01196498 -0.017615889 -0.0071291829 -0.011149867 -3554.2264 0 1835600 -3554.2264 -3554.2264 -3.9662693e-06 -4.3752719e-06 -4.7263034e-06 -2.7972326e-06 -3554.2264 0 1835687 -3554.2264 -3554.2264 1.1121769e-07 3.749915e-07 1.1420011e-07 -1.5553854e-07 -3554.2264 0 Loop time of 3.34598 on 1 procs for 1288 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 = -3554.12269389 -3554.22640166 -3554.22640166 Force two-norm initial, final = 23.1655 4.62979e-10 Force max component initial, final = 22.2711 3.97748e-10 Final line search alpha, max atom move = 1 3.97748e-10 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.492 | 2.492 | 2.492 | 0.0 | 74.48 Neigh | 0.43758 | 0.43758 | 0.43758 | 0.0 | 13.08 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 3.19 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.05 Other | | 0.3076 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 264 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835687 -3555.7793 -3555.7793 -7863.8525 1459.2903 -284.52842 -24766.319 -3555.7793 0 1835700 -3555.8959 -3555.8959 -1243.3718 -1050.1791 -1083.9094 -1596.027 -3555.8959 0 1835800 -3555.9253 -3555.9253 -290.87712 -40.096248 69.757257 -902.29236 -3555.9253 0 1835900 -3555.9258 -3555.9258 -108.76507 -115.02834 -46.339672 -164.92719 -3555.9258 0 1836000 -3555.9258 -3555.9258 7.2856266 7.6466968 7.7427638 6.4674192 -3555.9258 0 1836100 -3555.9258 -3555.9258 -12.150335 -23.368755 8.2936048 -21.375856 -3555.9258 0 1836200 -3555.9258 -3555.9258 -0.78186045 -1.2813671 -0.8718729 -0.1923414 -3555.9258 0 1836300 -3555.9258 -3555.9258 -1.3584031 -1.3954278 -1.7255793 -0.9542023 -3555.9258 0 1836400 -3555.9258 -3555.9258 -0.0032443786 0.0022965603 0.0014324179 -0.013462114 -3555.9258 0 1836489 -3555.9258 -3555.9258 1.7567509e-06 1.4908525e-05 -6.6079191e-06 -3.0303529e-06 -3555.9258 0 Loop time of 2.11774 on 1 procs for 802 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 = -3555.77931876 -3555.92579179 -3555.92579179 Force two-norm initial, final = 27.3055 1.85344e-08 Force max component initial, final = 26.2704 1.58063e-08 Final line search alpha, max atom move = 1 1.58063e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3579 | 1.3579 | 1.3579 | 0.0 | 64.12 Neigh | 0.39688 | 0.39688 | 0.39688 | 0.0 | 18.74 Comm | 0.15192 | 0.15192 | 0.15192 | 0.0 | 7.17 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.04 Other | | 0.2099 | | | 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: 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 = 287 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 : 1836489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836489 -3557.7294 -3557.7294 -9151.2808 1230.5048 -464.13177 -28220.216 -3557.7294 0 1836500 -3557.8822 -3557.8822 -2725.8116 -8086.7762 -5183.9791 5093.3205 -3557.8822 0 1836600 -3557.923 -3557.923 267.49927 686.27965 233.0552 -116.83703 -3557.923 0 1836700 -3557.9235 -3557.9235 -66.799409 -124.05474 -84.37551 8.032023 -3557.9235 0 1836800 -3557.9235 -3557.9235 12.441089 26.074303 15.254242 -4.0052772 -3557.9235 0 1836900 -3557.9236 -3557.9236 -2.3993809 -3.8685849 -8.6870526 5.3574948 -3557.9236 0 1837000 -3557.9236 -3557.9236 -0.0070634137 0.01382429 -0.036499126 0.0014845952 -3557.9236 0 1837100 -3557.9236 -3557.9236 -0.010860747 -0.018673357 -0.0034360589 -0.010472827 -3557.9236 0 1837200 -3557.9236 -3557.9236 0.00028957336 0.00029164102 0.00029873907 0.00027833998 -3557.9236 0 1837300 -3557.9236 -3557.9236 1.7303515e-07 1.1251202e-06 -8.0863996e-07 2.026252e-07 -3557.9236 0 1837390 -3557.9236 -3557.9236 2.6115576e-08 -3.0022724e-08 -6.9723482e-09 1.153418e-07 -3557.9236 0 Loop time of 2.61262 on 1 procs for 901 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 = -3557.72935964 -3557.92355164 -3557.92355164 Force two-norm initial, final = 31.0993 2.73378e-10 Force max component initial, final = 29.9211 1.22295e-10 Final line search alpha, max atom move = 1 1.22295e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8764 | 1.8764 | 1.8764 | 0.0 | 71.82 Neigh | 0.37159 | 0.37159 | 0.37159 | 0.0 | 14.22 Comm | 0.098883 | 0.098883 | 0.098883 | 0.0 | 3.78 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.04 Other | | 0.2644 | | | 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: 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 = 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 : 1837390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837390 -3559.9642 -3559.9642 -10354.791 865.28164 -444.12392 -31485.529 -3559.9642 0 1837400 -3560.1505 -3560.1505 -11260.819 -21046.403 -9703.1196 -3032.9353 -3560.1505 0 1837500 -3560.2064 -3560.2064 -524.57416 -451.32514 359.5372 -1481.9345 -3560.2064 0 1837600 -3560.2078 -3560.2078 -13.559428 63.038705 7.3274621 -111.04445 -3560.2078 0 1837700 -3560.2078 -3560.2078 -4.3185728 -24.217071 4.8058676 6.4554851 -3560.2078 0 1837800 -3560.2078 -3560.2078 -4.2677835 -3.8786576 -5.5575755 -3.3671176 -3560.2078 0 1837900 -3560.2078 -3560.2078 -1.4110285 -3.4318334 -0.95651892 0.15526676 -3560.2078 0 1838000 -3560.2078 -3560.2078 5.9281135 -0.28690491 11.314135 6.7571102 -3560.2078 0 1838100 -3560.2078 -3560.2078 0.44879083 0.32708015 0.66937892 0.34991341 -3560.2078 0 1838200 -3560.2078 -3560.2078 -0.0078351441 -0.0043651875 -0.0032146599 -0.015925585 -3560.2078 0 1838229 -3560.2078 -3560.2078 0.0040240101 -0.00064990512 0.01241214 0.0003097951 -3560.2078 0 Loop time of 2.42132 on 1 procs for 839 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 = -3559.96418337 -3560.20783567 -3560.20783567 Force two-norm initial, final = 34.6658 1.3567e-05 Force max component initial, final = 33.3667 1.31473e-05 Final line search alpha, max atom move = 1 1.31473e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 62.32 Neigh | 0.61732 | 0.61732 | 0.61732 | 0.0 | 25.50 Comm | 0.083377 | 0.083377 | 0.083377 | 0.0 | 3.44 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.2104 | | | 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: 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 = 351 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 : 1838229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838229 -3562.447 -3562.447 -11004.612 390.15688 -124.69758 -33279.295 -3562.447 0 1838300 -3562.7229 -3562.7229 112.19063 -1227.9485 2879.4707 -1314.9503 -3562.7229 0 1838400 -3562.7284 -3562.7284 -26.847478 4.0731392 -30.042387 -54.573187 -3562.7284 0 1838500 -3562.7285 -3562.7285 -29.654465 -51.108256 -31.351243 -6.5038975 -3562.7285 0 1838600 -3562.7285 -3562.7285 1.7180348 0.19683067 0.89984549 4.0574282 -3562.7285 0 1838700 -3562.7285 -3562.7285 1.0260003 1.7429411 0.15242552 1.1826342 -3562.7285 0 1838800 -3562.7285 -3562.7285 -0.5633197 0.98889609 0.51452351 -3.1933787 -3562.7285 0 1838900 -3562.7285 -3562.7285 -0.098465699 -0.094156383 -0.11086231 -0.090378403 -3562.7285 0 1839000 -3562.7285 -3562.7285 0.00055640047 -0.00017616605 -0.0018693782 0.0037147456 -3562.7285 0 1839100 -3562.7285 -3562.7285 2.0290903e-05 0.00012288442 -2.8632512e-05 -3.3379197e-05 -3562.7285 0 1839200 -3562.7285 -3562.7285 6.5394192e-06 -2.383959e-05 1.6100644e-05 2.7357203e-05 -3562.7285 0 1839300 -3562.7285 -3562.7285 -3.9754664e-07 -8.5131129e-07 -6.2982216e-07 2.8849353e-07 -3562.7285 0 1839383 -3562.7285 -3562.7285 5.5244708e-09 8.010915e-08 6.8103194e-08 -1.3163893e-07 -3562.7285 0 Loop time of 2.96367 on 1 procs for 1154 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 = -3562.44702904 -3562.72849785 -3562.72849785 Force two-norm initial, final = 36.668 2.05179e-10 Force max component initial, final = 35.2483 1.39434e-10 Final line search alpha, max atom move = 1 1.39434e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1136 | 2.1136 | 2.1136 | 0.0 | 71.32 Neigh | 0.44886 | 0.44886 | 0.44886 | 0.0 | 15.15 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 4.46 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.05 Other | | 0.2672 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 304 Dangerous builds = 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 : 1839383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839383 -3565.0765 -3565.0765 -11365.296 -600.12036 295.51729 -33791.285 -3565.0765 0 1839400 -3565.3275 -3565.3275 193.51016 442.17484 197.84058 -59.48494 -3565.3275 0 1839500 -3565.3732 -3565.3732 -27.65637 71.327242 -157.83847 3.5421115 -3565.3732 0 1839600 -3565.3741 -3565.3741 -494.07654 -700.10934 71.341338 -853.46162 -3565.3741 0 1839700 -3565.3742 -3565.3742 18.23933 53.124255 -12.206991 13.800726 -3565.3742 0 1839800 -3565.3742 -3565.3742 5.1979632 11.289432 0.99571759 3.3087398 -3565.3742 0 1839900 -3565.3742 -3565.3742 -0.54485565 -0.75556769 -0.20251791 -0.67648133 -3565.3742 0 1840000 -3565.3742 -3565.3742 0.0098002743 0.040368927 -0.039283826 0.028315722 -3565.3742 0 1840088 -3565.3742 -3565.3742 -0.0001509939 -0.00013458956 -0.00013697539 -0.00018141675 -3565.3742 0 Loop time of 1.97103 on 1 procs for 705 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 = -3565.07654703 -3565.37416838 -3565.37416838 Force two-norm initial, final = 37.2696 1.26239e-06 Force max component initial, final = 35.7703 3.39006e-07 Final line search alpha, max atom move = 1 3.39006e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 64.18 Neigh | 0.48301 | 0.48301 | 0.48301 | 0.0 | 24.51 Comm | 0.064837 | 0.064837 | 0.064837 | 0.0 | 3.29 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1571 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 278 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 : 1840088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840088 -3567.6755 -3567.6755 -11118.054 -1931.4709 853.34115 -32276.031 -3567.6755 0 1840100 -3567.8931 -3567.8931 1223.1585 267.09108 2304.1739 1098.2105 -3567.8931 0 1840200 -3567.9477 -3567.9477 -283.98382 -435.50176 394.75471 -811.2044 -3567.9477 0 1840300 -3567.9496 -3567.9496 50.39708 5.7918197 93.752832 51.646589 -3567.9496 0 1840400 -3567.9497 -3567.9497 -44.131184 -85.431965 -89.546145 42.584557 -3567.9497 0 1840500 -3567.9497 -3567.9497 -5.7482371 -6.6251653 0.9666951 -11.586241 -3567.9497 0 1840600 -3567.9497 -3567.9497 -1.337062 -2.3648451 -1.6532247 0.0068839414 -3567.9497 0 1840700 -3567.9497 -3567.9497 -0.59543158 -2.0472546 -0.9421222 1.203082 -3567.9497 0 1840800 -3567.9497 -3567.9497 -0.10568336 -0.030064019 0.53910891 -0.82609499 -3567.9497 0 1840900 -3567.9497 -3567.9497 0.012881887 -0.0111137 0.039026622 0.010732738 -3567.9497 0 1841000 -3567.9497 -3567.9497 0.012624104 -0.00013244143 0.0054705507 0.032534202 -3567.9497 0 1841077 -3567.9497 -3567.9497 -0.005992871 0.0027494239 -0.0059147524 -0.014813285 -3567.9497 0 Loop time of 3.02055 on 1 procs for 989 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 = -3567.67549473 -3567.94974127 -3567.94974127 Force two-norm initial, final = 35.679 1.73037e-05 Force max component initial, final = 34.147 1.56734e-05 Final line search alpha, max atom move = 1 1.56734e-05 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1844 | 2.1844 | 2.1844 | 0.0 | 72.32 Neigh | 0.47505 | 0.47505 | 0.47505 | 0.0 | 15.73 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 4.39 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.04 Other | | 0.2269 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 306 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 : 1841077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841077 -3569.9679 -3569.9679 -9719.9749 -3421.7672 1915.0321 -27653.19 -3569.9679 0 1841100 -3570.1447 -3570.1447 884.5145 2764.6509 -756.19437 645.08693 -3570.1447 0 1841200 -3570.1667 -3570.1667 -1167.6518 -317.93829 -2517.875 -667.14221 -3570.1667 0 1841300 -3570.1674 -3570.1674 -33.93309 -8.9669217 -0.76350523 -92.068842 -3570.1674 0 1841400 -3570.1675 -3570.1675 52.701796 82.84766 80.359446 -5.1017182 -3570.1675 0 1841500 -3570.1675 -3570.1675 -0.86633356 -0.070781693 -5.6344072 3.1061882 -3570.1675 0 1841600 -3570.1675 -3570.1675 -1.0967172 -4.0125754 -1.1998884 1.9223121 -3570.1675 0 1841700 -3570.1675 -3570.1675 -0.31216759 -0.4576315 -0.61066198 0.13179071 -3570.1675 0 1841755 -3570.1675 -3570.1675 -0.074690114 -0.073346343 0.02147934 -0.17220334 -3570.1675 0 Loop time of 1.86362 on 1 procs for 678 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 = -3569.96793911 -3570.16746292 -3570.16746292 Force two-norm initial, final = 30.797 0.000227452 Force max component initial, final = 29.2408 0.000182107 Final line search alpha, max atom move = 1 0.000182107 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 64.17 Neigh | 0.40192 | 0.40192 | 0.40192 | 0.0 | 21.57 Comm | 0.079245 | 0.079245 | 0.079245 | 0.0 | 4.25 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.04 Other | | 0.1855 | | | 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: 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 = 302 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 : 1841755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841755 -3571.599 -3571.599 -6774.9564 -4779.6362 3364.6284 -18909.861 -3571.599 0 1841800 -3571.6874 -3571.6874 -467.77187 253.01815 -917.69689 -738.63688 -3571.6874 0 1841900 -3571.6923 -3571.6923 579.21025 863.11426 -158.39246 1032.909 -3571.6923 0 1842000 -3571.6924 -3571.6924 -33.391187 43.035198 -130.80564 -12.403114 -3571.6924 0 1842100 -3571.6924 -3571.6924 2.617028 4.8134582 1.452407 1.5852189 -3571.6924 0 1842200 -3571.6924 -3571.6924 -2.5604638 -1.4583711 -1.1489982 -5.074022 -3571.6924 0 1842300 -3571.6924 -3571.6924 0.45337442 0.28062222 0.84903254 0.23046849 -3571.6924 0 1842400 -3571.6924 -3571.6924 0.57862642 0.93648289 0.45623718 0.3431592 -3571.6924 0 1842500 -3571.6924 -3571.6924 0.029693392 -0.078532317 -0.074712724 0.24232522 -3571.6924 0 1842600 -3571.6924 -3571.6924 0.01125168 0.0082184829 0.0078268236 0.017709732 -3571.6924 0 1842606 -3571.6924 -3571.6924 0.00011178591 0.00099141681 0.00080947526 -0.0014655343 -3571.6924 0 Loop time of 2.5134 on 1 procs for 851 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.59898828 -3571.69237267 -3571.69237267 Force two-norm initial, final = 21.793 4.01093e-06 Force max component initial, final = 19.9868 1.54911e-06 Final line search alpha, max atom move = 1 1.54911e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9585 | 1.9585 | 1.9585 | 0.0 | 77.92 Neigh | 0.33455 | 0.33455 | 0.33455 | 0.0 | 13.31 Comm | 0.064893 | 0.064893 | 0.064893 | 0.0 | 2.58 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.04 Other | | 0.1543 | | | 6.14 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: 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 = 272 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 : 1842606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842606 -3572.2801 -3572.2801 -2910.5476 -6125.3358 5012.1827 -7618.4896 -3572.2801 0 1842700 -3572.295 -3572.295 22.549704 26.001036 56.388762 -14.740687 -3572.295 0 1842800 -3572.2953 -3572.2953 3.8363034 4.8996733 3.0050113 3.6042255 -3572.2953 0 1842900 -3572.2953 -3572.2953 0.78164848 0.38958742 0.72312456 1.2322335 -3572.2953 0 1843000 -3572.2953 -3572.2953 4.3061594 5.4326821 3.8759886 3.6098077 -3572.2953 0 1843100 -3572.2953 -3572.2953 -0.070581718 -0.092400947 -0.062371997 -0.05697221 -3572.2953 0 1843130 -3572.2953 -3572.2953 0.023955595 0.0169152 0.039753655 0.01519793 -3572.2953 0 Loop time of 2.00988 on 1 procs for 524 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.28013859 -3572.29528288 -3572.29528288 Force two-norm initial, final = 11.8643 5.74945e-05 Force max component initial, final = 8.05009 4.19944e-05 Final line search alpha, max atom move = 1 4.19944e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 66.33 Neigh | 0.41725 | 0.41725 | 0.41725 | 0.0 | 20.76 Comm | 0.057336 | 0.057336 | 0.057336 | 0.0 | 2.85 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.04 Other | | 0.2012 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1843130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843130 -3571.9754 -3571.9754 1228.2808 -6702.0496 6284.9767 4101.9153 -3571.9754 0 1843200 -3571.9811 -3571.9811 101.04807 90.050098 -14.990569 228.08469 -3571.9811 0 1843300 -3571.9812 -3571.9812 16.534458 -8.3999799 12.609205 45.394148 -3571.9812 0 1843400 -3571.9812 -3571.9812 0.72327798 -0.19269983 -0.42658128 2.789115 -3571.9812 0 1843500 -3571.9812 -3571.9812 -3.3805414 -4.0794366 -8.2555454 2.1933577 -3571.9812 0 1843600 -3571.9812 -3571.9812 -0.58808539 0.21577436 1.0450878 -3.0251183 -3571.9812 0 1843700 -3571.9812 -3571.9812 -0.039798979 0.026517467 -0.097475089 -0.048439314 -3571.9812 0 1843800 -3571.9812 -3571.9812 -0.038642284 -0.074464541 -0.086997534 0.045535224 -3571.9812 0 1843900 -3571.9812 -3571.9812 -3.1214942e-05 3.2716125e-05 -2.0529215e-05 -0.00010583174 -3571.9812 0 1843958 -3571.9812 -3571.9812 -1.2988695e-05 -2.1054373e-05 -2.6564866e-05 8.6531541e-06 -3571.9812 0 Loop time of 1.97707 on 1 procs for 828 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 = -3571.97535703 -3571.98122472 -3571.98122472 Force two-norm initial, final = 10.7259 3.71239e-08 Force max component initial, final = 7.08091 2.80631e-08 Final line search alpha, max atom move = 1 2.80631e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 73.40 Neigh | 0.23565 | 0.23565 | 0.23565 | 0.0 | 11.92 Comm | 0.076379 | 0.076379 | 0.076379 | 0.0 | 3.86 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.05 Other | | 0.2127 | | | 10.76 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 188 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 : 1843958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843958 -3570.9306 -3570.9306 4729.4205 -6386.4883 6912.3384 13662.411 -3570.9306 0 1844000 -3570.9735 -3570.9735 -366.99548 336.65806 -779.7646 -657.87989 -3570.9735 0 1844100 -3570.9761 -3570.9761 -8.1178042 -14.777824 22.458035 -32.033623 -3570.9761 0 1844200 -3570.9761 -3570.9761 -18.202646 -50.560777 -10.130242 6.0830807 -3570.9761 0 1844300 -3570.9761 -3570.9761 -0.95153514 -0.1880266 -1.6335918 -1.032987 -3570.9761 0 1844400 -3570.9761 -3570.9761 -0.5262344 -2.4313765 1.6245349 -0.7718616 -3570.9761 0 1844500 -3570.9761 -3570.9761 0.021521877 -0.018261883 0.052242162 0.030585351 -3570.9761 0 1844600 -3570.9761 -3570.9761 0.019537789 0.076137685 0.033366582 -0.050890898 -3570.9761 0 1844700 -3570.9761 -3570.9761 -0.00022313544 0.0032711063 0.006093189 -0.010033702 -3570.9761 0 1844800 -3570.9761 -3570.9761 3.4114639e-05 3.9851152e-05 4.4232519e-05 1.8260245e-05 -3570.9761 0 1844900 -3570.9761 -3570.9761 -1.3258327e-07 -5.6306728e-08 1.1296567e-07 -4.5440874e-07 -3570.9761 0 1844985 -3570.9761 -3570.9761 7.3633608e-07 2.4361392e-07 6.1177499e-07 1.3536193e-06 -3570.9761 0 Loop time of 2.02078 on 1 procs for 1027 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 = -3570.93059382 -3570.97609019 -3570.97609019 Force two-norm initial, final = 18.1055 1.59734e-09 Force max component initial, final = 14.4355 1.43013e-09 Final line search alpha, max atom move = 1 1.43013e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 74.38 Neigh | 0.21822 | 0.21822 | 0.21822 | 0.0 | 10.80 Comm | 0.072174 | 0.072174 | 0.072174 | 0.0 | 3.57 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.06 Other | | 0.2259 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844985 -3572.1815 -3572.1815 -5717.7296 -1110.4664 -243.423 -15799.299 -3572.1815 0 1845000 -3572.2364 -3572.2364 -1772.6501 -608.71826 -375.45441 -4333.7776 -3572.2364 0 1845100 -3572.2454 -3572.2454 -44.521709 -31.675088 -41.147413 -60.742627 -3572.2454 0 1845200 -3572.2459 -3572.2459 -4.5192044 -1.7280791 -4.7061875 -7.1233466 -3572.2459 0 1845300 -3572.2459 -3572.2459 4.1440709 33.360643 0.42308899 -21.351519 -3572.2459 0 1845400 -3572.2459 -3572.2459 4.9952132 3.4552658 4.6051699 6.925204 -3572.2459 0 1845500 -3572.2459 -3572.2459 0.62913957 0.70187457 0.68831107 0.49723307 -3572.2459 0 1845600 -3572.2459 -3572.2459 0.0049351507 0.76291816 -0.65760832 -0.090504388 -3572.2459 0 1845700 -3572.2459 -3572.2459 -0.15979913 -0.64880007 0.22656931 -0.057166619 -3572.2459 0 1845800 -3572.2459 -3572.2459 0.00035492851 -0.0057735298 0.0034055451 0.0034327702 -3572.2459 0 1845900 -3572.2459 -3572.2459 0.0010658107 0.0016014046 -0.0044254787 0.0060215062 -3572.2459 0 1846000 -3572.2459 -3572.2459 -3.9158566e-07 2.5116289e-07 -1.2384163e-06 -1.8750357e-07 -3572.2459 0 1846074 -3572.2459 -3572.2459 8.8644879e-08 6.7268646e-08 1.4513897e-07 5.3527017e-08 -3572.2459 0 Loop time of 2.11993 on 1 procs for 1089 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 = -3572.18154721 -3572.2458829 -3572.2458829 Force two-norm initial, final = 17.5062 2.68151e-10 Force max component initial, final = 16.6963 1.53335e-10 Final line search alpha, max atom move = 1 1.53335e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6109 | 1.6109 | 1.6109 | 0.0 | 75.99 Neigh | 0.23566 | 0.23566 | 0.23566 | 0.0 | 11.12 Comm | 0.099374 | 0.099374 | 0.099374 | 0.0 | 4.69 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.06 Other | | 0.1724 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 202 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 : 1846074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846074 -3570.9445 -3570.9445 5976.0565 -6550.4176 7588.0545 16890.533 -3570.9445 0 1846100 -3571.0031 -3571.0031 426.09529 -61.438125 3250.8272 -1911.1032 -3571.0031 0 1846200 -3571.0116 -3571.0116 15.137796 3.8793348 42.303145 -0.76909137 -3571.0116 0 1846300 -3571.0117 -3571.0117 -80.329838 -9.8709139 -169.27327 -61.845331 -3571.0117 0 1846400 -3571.0118 -3571.0118 -2.5084167 -54.977186 15.727629 31.724307 -3571.0118 0 1846500 -3571.0118 -3571.0118 -4.0074507 -4.2570439 -9.7289563 1.9636481 -3571.0118 0 1846600 -3571.0118 -3571.0118 -0.38157482 -0.28958511 -0.42747795 -0.4276614 -3571.0118 0 1846700 -3571.0118 -3571.0118 -0.030094915 0.043007605 -0.053340204 -0.079952144 -3571.0118 0 1846800 -3571.0118 -3571.0118 -0.12091423 -0.079742466 -0.15687507 -0.12612515 -3571.0118 0 1846900 -3571.0118 -3571.0118 -0.019350228 -0.030055027 -0.01115807 -0.016837587 -3571.0118 0 1847000 -3571.0118 -3571.0118 1.966108e-05 1.7317909e-05 -0.00040746399 0.00044912932 -3571.0118 0 1847100 -3571.0118 -3571.0118 4.6287127e-07 -1.9754784e-07 -6.1528905e-07 2.2014507e-06 -3571.0118 0 1847128 -3571.0118 -3571.0118 -2.3133927e-05 -1.1513153e-05 -3.8420879e-05 -1.9467747e-05 -3571.0118 0 Loop time of 2.75458 on 1 procs for 1054 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 = -3570.94448421 -3571.01175572 -3571.01175572 Force two-norm initial, final = 21.4828 4.72816e-08 Force max component initial, final = 17.8452 4.05961e-08 Final line search alpha, max atom move = 1 4.05961e-08 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0828 | 2.0828 | 2.0828 | 0.0 | 75.61 Neigh | 0.2846 | 0.2846 | 0.2846 | 0.0 | 10.33 Comm | 0.075485 | 0.075485 | 0.075485 | 0.0 | 2.74 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.05 Other | | 0.3101 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 241 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 : 1847128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847128 -3569.5152 -3569.5152 7156.3046 -5607.4514 7112.3762 19963.989 -3569.5152 0 1847200 -3569.6011 -3569.6011 610.95864 1212.0512 619.79654 1.0281748 -3569.6011 0 1847300 -3569.6031 -3569.6031 -131.73789 -52.026774 -216.81889 -126.368 -3569.6031 0 1847400 -3569.6031 -3569.6031 -36.842013 -57.349562 -59.27347 6.0969942 -3569.6031 0 1847500 -3569.6031 -3569.6031 -3.3845096 -2.3950227 -2.5656537 -5.1928523 -3569.6031 0 1847600 -3569.6031 -3569.6031 -1.6125959 0.66306309 -8.6850799 3.1842292 -3569.6031 0 1847700 -3569.6031 -3569.6031 -1.4028531 -1.5614741 -0.40582697 -2.2412582 -3569.6031 0 1847748 -3569.6031 -3569.6031 0.09892149 0.40932014 0.053635559 -0.16619123 -3569.6031 0 Loop time of 1.36514 on 1 procs for 620 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 = -3569.5151576 -3569.60309241 -3569.60309241 Force two-norm initial, final = 24.036 0.000546951 Force max component initial, final = 21.0973 0.000432743 Final line search alpha, max atom move = 1 0.000432743 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86305 | 0.86305 | 0.86305 | 0.0 | 63.22 Neigh | 0.33365 | 0.33365 | 0.33365 | 0.0 | 24.44 Comm | 0.063559 | 0.063559 | 0.063559 | 0.0 | 4.66 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.05 Other | | 0.104 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 295 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 : 1847748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847748 -3568.1496 -3568.1496 7031.0907 -4668.9369 6130.0554 19632.153 -3568.1496 0 1847800 -3568.2304 -3568.2304 388.18204 932.2582 -357.66295 589.95087 -3568.2304 0 1847900 -3568.233 -3568.233 215.58935 205.7229 -102.06695 543.1121 -3568.233 0 1848000 -3568.2331 -3568.2331 -6.9163065 -16.165353 -43.546511 38.962945 -3568.2331 0 1848100 -3568.2331 -3568.2331 8.6790051 0.378317 20.369636 5.2890625 -3568.2331 0 1848200 -3568.2331 -3568.2331 2.825362 1.0293776 4.5187197 2.9279885 -3568.2331 0 1848300 -3568.2331 -3568.2331 0.80732531 1.3873711 0.4778165 0.5567883 -3568.2331 0 1848400 -3568.2331 -3568.2331 0.0049614577 -0.14696647 0.31401769 -0.15216685 -3568.2331 0 1848500 -3568.2331 -3568.2331 -0.00079743107 -0.0027526224 0.0011918236 -0.00083149449 -3568.2331 0 1848581 -3568.2331 -3568.2331 -1.0959164e-06 -4.5385302e-06 1.4203935e-06 -1.6961266e-07 -3568.2331 0 Loop time of 2.49813 on 1 procs for 833 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 = -3568.1495777 -3568.23306931 -3568.23306931 Force two-norm initial, final = 23.1498 5.19306e-09 Force max component initial, final = 20.7522 4.79934e-09 Final line search alpha, max atom move = 1 4.79934e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4914 | 1.4914 | 1.4914 | 0.0 | 59.70 Neigh | 0.65308 | 0.65308 | 0.65308 | 0.0 | 26.14 Comm | 0.09899 | 0.09899 | 0.09899 | 0.0 | 3.96 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.04 Other | | 0.2534 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 305 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 : 1848581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848581 -3566.9694 -3566.9694 6054.2165 -3799.4572 4939.8405 17022.266 -3566.9694 0 1848600 -3567.0228 -3567.0228 -386.66992 -134.14657 -1029.2443 3.3810584 -3567.0228 0 1848700 -3567.0331 -3567.0331 -242.10282 -63.431218 -465.1278 -197.74944 -3567.0331 0 1848800 -3567.0331 -3567.0331 29.920006 -14.154834 82.629154 21.285698 -3567.0331 0 1848900 -3567.0332 -3567.0332 -8.4778375 -3.6678025 -28.040814 6.2751044 -3567.0332 0 1849000 -3567.0332 -3567.0332 0.3385067 -1.2220583 3.036572 -0.79899354 -3567.0332 0 1849100 -3567.0332 -3567.0332 -0.022804361 -0.011778084 -0.12172577 0.065090769 -3567.0332 0 1849200 -3567.0332 -3567.0332 0.0033214195 0.003616209 -0.0023372622 0.0086853116 -3567.0332 0 1849284 -3567.0332 -3567.0332 -1.3790503e-05 4.3570321e-05 1.6288649e-05 -0.00010123048 -3567.0332 0 Loop time of 1.65437 on 1 procs for 703 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 = -3566.96941004 -3567.03315303 -3567.03315303 Force two-norm initial, final = 19.9226 2.09585e-07 Force max component initial, final = 17.9984 1.07031e-07 Final line search alpha, max atom move = 1 1.07031e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 69.22 Neigh | 0.30677 | 0.30677 | 0.30677 | 0.0 | 18.54 Comm | 0.063963 | 0.063963 | 0.063963 | 0.0 | 3.87 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.05 Other | | 0.1374 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 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 : 1849284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849284 -3566.0386 -3566.0386 5001.3372 -2590.6968 3866.4631 13728.245 -3566.0386 0 1849300 -3566.0725 -3566.0725 -4646.459 -1874.1748 -4362.8008 -7702.4014 -3566.0725 0 1849400 -3566.0794 -3566.0794 -142.23811 -313.83055 -123.44103 10.557259 -3566.0794 0 1849500 -3566.0795 -3566.0795 4.1901852 58.248579 -43.368332 -2.3096918 -3566.0795 0 1849600 -3566.0795 -3566.0795 -6.1005974 -27.554586 19.791317 -10.538523 -3566.0795 0 1849700 -3566.0795 -3566.0795 -0.98729389 -0.78171306 -1.9090478 -0.27112083 -3566.0795 0 1849800 -3566.0795 -3566.0795 -0.0047512835 0.042214968 0.032194397 -0.088663215 -3566.0795 0 1849900 -3566.0795 -3566.0795 -0.043497737 -0.023020427 -0.052658586 -0.054814198 -3566.0795 0 1850000 -3566.0795 -3566.0795 -0.14099846 -0.021806134 -0.14442153 -0.25676771 -3566.0795 0 1850100 -3566.0795 -3566.0795 -2.3054054e-06 0.00012336106 -0.00017017111 3.9893826e-05 -3566.0795 0 1850200 -3566.0795 -3566.0795 2.1042479e-06 1.5609437e-06 5.4458338e-06 -6.940338e-07 -3566.0795 0 1850270 -3566.0795 -3566.0795 -1.912898e-07 -5.1582941e-07 -3.0657435e-07 2.4853436e-07 -3566.0795 0 Loop time of 2.16228 on 1 procs for 986 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 = -3566.03855713 -3566.07949181 -3566.07949181 Force two-norm initial, final = 15.9243 7.5261e-10 Force max component initial, final = 14.519 5.45678e-10 Final line search alpha, max atom move = 1 5.45678e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5705 | 1.5705 | 1.5705 | 0.0 | 72.63 Neigh | 0.32765 | 0.32765 | 0.32765 | 0.0 | 15.15 Comm | 0.071644 | 0.071644 | 0.071644 | 0.0 | 3.31 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.05 Other | | 0.1911 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 232 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 : 1850270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850270 -3565.3906 -3565.3906 3333.113 -1977.5682 2503.7102 9473.197 -3565.3906 0 1850300 -3565.4089 -3565.4089 -123.28277 302.7103 -400.27449 -272.28413 -3565.4089 0 1850400 -3565.4104 -3565.4104 125.27361 55.211185 160.81656 159.7931 -3565.4104 0 1850500 -3565.4106 -3565.4106 -2.5815556 -1.3533206 -1.2996374 -5.0917089 -3565.4106 0 1850600 -3565.4106 -3565.4106 1.9000564 34.183265 -10.999005 -17.484091 -3565.4106 0 1850700 -3565.4106 -3565.4106 0.080634278 0.12098055 0.076581266 0.044341019 -3565.4106 0 1850800 -3565.4106 -3565.4106 -0.0070237287 0.0075828384 -0.015552245 -0.013101779 -3565.4106 0 1850900 -3565.4106 -3565.4106 -1.756737e-05 0.00056022495 -0.0009069142 0.00029398714 -3565.4106 0 1850954 -3565.4106 -3565.4106 -2.8704154e-05 -0.00012391976 -8.189042e-05 0.00011969772 -3565.4106 0 Loop time of 1.90147 on 1 procs for 684 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 = -3565.390617 -3565.41059869 -3565.41059869 Force two-norm initial, final = 10.9889 2.34951e-07 Force max component initial, final = 10.0209 1.31107e-07 Final line search alpha, max atom move = 1 1.31107e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 64.86 Neigh | 0.444 | 0.444 | 0.444 | 0.0 | 23.35 Comm | 0.069617 | 0.069617 | 0.069617 | 0.0 | 3.66 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.1535 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 1850954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850954 -3565.0396 -3565.0396 1719.5552 -1084.6517 1196.4355 5046.8818 -3565.0396 0 1851000 -3565.0452 -3565.0452 -387.35645 -1008.5047 -209.11212 55.547457 -3565.0452 0 1851100 -3565.0455 -3565.0455 11.04372 31.571716 46.007444 -44.447999 -3565.0455 0 1851200 -3565.0455 -3565.0455 13.539907 17.566528 12.995987 10.057207 -3565.0455 0 1851300 -3565.0455 -3565.0455 0.32643433 -1.2666788 1.2167853 1.0291965 -3565.0455 0 1851377 -3565.0455 -3565.0455 0.043324867 0.072238858 -0.055115524 0.11285127 -3565.0455 0 Loop time of 1.03844 on 1 procs for 423 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 = -3565.03959577 -3565.04551692 -3565.04551692 Force two-norm initial, final = 5.83619 0.000211011 Force max component initial, final = 5.3394 0.000119391 Final line search alpha, max atom move = 1 0.000119391 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73888 | 0.73888 | 0.73888 | 0.0 | 71.15 Neigh | 0.17198 | 0.17198 | 0.17198 | 0.0 | 16.56 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 3.45 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.09108 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1851377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851377 -3564.99 -3564.99 287.39657 -158.82804 211.41073 809.60703 -3564.99 0 1851400 -3564.9901 -3564.9901 -97.1527 -153.40019 -137.97867 -0.079236005 -3564.9901 0 1851500 -3564.9901 -3564.9901 -57.737379 -46.846574 -48.536093 -77.829469 -3564.9901 0 1851600 -3564.9901 -3564.9901 -0.34806005 -0.039898849 -0.1293102 -0.87497111 -3564.9901 0 1851700 -3564.9901 -3564.9901 -0.12119474 0.088053542 -0.027182651 -0.4244551 -3564.9901 0 1851800 -3564.9901 -3564.9901 0.074844161 0.046360764 0.057899751 0.12027197 -3564.9901 0 1851900 -3564.9901 -3564.9901 -0.02239261 -0.022805772 -0.005151512 -0.039220547 -3564.9901 0 1851934 -3564.9901 -3564.9901 -0.015398702 -0.015555376 -0.010724429 -0.019916302 -3564.9901 0 Loop time of 1.30632 on 1 procs for 557 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 = -3564.98996162 -3564.99011589 -3564.99011589 Force two-norm initial, final = 0.937846 2.93627e-05 Force max component initial, final = 0.856596 2.10722e-05 Final line search alpha, max atom move = 1 2.10722e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 77.30 Neigh | 0.14585 | 0.14585 | 0.14585 | 0.0 | 11.17 Comm | 0.053386 | 0.053386 | 0.053386 | 0.0 | 4.09 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.05 Other | | 0.09651 | | | 7.39 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 1851934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851934 -3565.2429 -3565.2429 -1170.0496 633.28121 -710.89322 -3432.5368 -3565.2429 0 1852000 -3565.2456 -3565.2456 -58.290749 119.38359 -66.26987 -227.98597 -3565.2456 0 1852100 -3565.2456 -3565.2456 1.7429136 -1.1599899 -3.2692947 9.6580254 -3565.2456 0 1852200 -3565.2456 -3565.2456 -0.64272691 -4.4032092 -0.27156505 2.7465935 -3565.2456 0 1852300 -3565.2456 -3565.2456 0.23120176 -0.15355411 0.20103054 0.64612885 -3565.2456 0 1852400 -3565.2456 -3565.2456 0.30414656 0.64138954 0.37612976 -0.10507961 -3565.2456 0 1852475 -3565.2456 -3565.2456 -0.14293034 -0.17208172 0.038912893 -0.29562218 -3565.2456 0 Loop time of 1.65369 on 1 procs for 541 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 = -3565.24290898 -3565.24564093 -3565.24564093 Force two-norm initial, final = 3.91955 0.000582804 Force max component initial, final = 3.6318 0.000312786 Final line search alpha, max atom move = 1 0.000312786 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 66.40 Neigh | 0.33628 | 0.33628 | 0.33628 | 0.0 | 20.34 Comm | 0.070754 | 0.070754 | 0.070754 | 0.0 | 4.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.04 Other | | 0.1478 | | | 8.94 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: 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 = 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 : 1852475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852475 -3565.7962 -3565.7962 -2618.9411 1669.033 -1984.2591 -7541.5971 -3565.7962 0 1852500 -3565.8083 -3565.8083 -2443.174 -1049.98 -4006.8169 -2272.7251 -3565.8083 0 1852600 -3565.8095 -3565.8095 -47.251224 -26.536576 -45.405408 -69.811688 -3565.8095 0 1852700 -3565.8095 -3565.8095 -17.631226 9.3074865 -14.766806 -47.434358 -3565.8095 0 1852800 -3565.8095 -3565.8095 -1.5305767 3.5801373 0.79344219 -8.9653095 -3565.8095 0 1852900 -3565.8095 -3565.8095 -0.56543927 0.63421381 -1.4874188 -0.84311283 -3565.8095 0 1852957 -3565.8095 -3565.8095 -0.13060515 -0.67564745 -0.66602519 0.9498572 -3565.8095 0 Loop time of 1.32092 on 1 procs for 482 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 = -3565.79616209 -3565.80953178 -3565.80953178 Force two-norm initial, final = 8.76052 0.00151895 Force max component initial, final = 7.97899 0.00100496 Final line search alpha, max atom move = 1 0.00100496 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9558 | 0.9558 | 0.9558 | 0.0 | 72.36 Neigh | 0.23391 | 0.23391 | 0.23391 | 0.0 | 17.71 Comm | 0.035499 | 0.035499 | 0.035499 | 0.0 | 2.69 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.04 Other | | 0.09502 | | | 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: 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 = 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 : 1852957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852957 -3566.6366 -3566.6366 -4007.6273 2287.5979 -3010.34 -11300.14 -3566.6366 0 1853000 -3566.6661 -3566.6661 -34.389234 -458.84343 178.98344 176.69229 -3566.6661 0 1853100 -3566.6672 -3566.6672 -38.064203 26.867055 -27.51122 -113.54845 -3566.6672 0 1853200 -3566.6672 -3566.6672 2.9586035 3.9831888 2.5797975 2.3128241 -3566.6672 0 1853300 -3566.6673 -3566.6673 -11.521811 -18.386578 1.3226532 -17.501507 -3566.6673 0 1853400 -3566.6673 -3566.6673 0.11035444 -0.98565697 1.1274961 0.18922416 -3566.6673 0 1853500 -3566.6673 -3566.6673 -0.1354224 -0.10611253 -0.1984794 -0.10167526 -3566.6673 0 1853600 -3566.6673 -3566.6673 -0.098971003 -0.026700736 -0.1721754 -0.098036876 -3566.6673 0 1853700 -3566.6673 -3566.6673 -0.0077095824 0.054324365 0.14691335 -0.22436646 -3566.6673 0 1853800 -3566.6673 -3566.6673 -2.3711761e-05 1.9903379e-05 7.8283569e-05 -0.00016932223 -3566.6673 0 1853900 -3566.6673 -3566.6673 9.0349461e-08 8.0029695e-07 4.2179056e-07 -9.5103913e-07 -3566.6673 0 1853995 -3566.6673 -3566.6673 4.3122365e-08 2.250777e-07 -1.9009019e-07 9.4379587e-08 -3566.6673 0 Loop time of 2.68714 on 1 procs for 1038 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 = -3566.63659332 -3566.66725413 -3566.66725413 Force two-norm initial, final = 13.0954 3.32907e-10 Force max component initial, final = 11.9541 2.38051e-10 Final line search alpha, max atom move = 1 2.38051e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9776 | 1.9776 | 1.9776 | 0.0 | 73.60 Neigh | 0.34006 | 0.34006 | 0.34006 | 0.0 | 12.66 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 3.79 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.05 Other | | 0.2661 | | | 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: 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 = 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 : 1853995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853995 -3567.7354 -3567.7354 -5153.3355 3105.2054 -4047.0208 -14518.191 -3567.7354 0 1854000 -3567.7699 -3567.7699 1724.2747 7394.959 536.27828 -2758.4131 -3567.7699 0 1854100 -3567.7865 -3567.7865 563.79153 -19.910345 958.6046 752.68034 -3567.7865 0 1854200 -3567.7872 -3567.7872 -54.619329 -86.2828 48.08877 -125.66396 -3567.7872 0 1854300 -3567.7872 -3567.7872 -5.8640747 11.010106 -40.930638 12.328308 -3567.7872 0 1854400 -3567.7872 -3567.7872 -0.04691569 -10.895582 2.7724809 7.9823542 -3567.7872 0 1854500 -3567.7872 -3567.7872 -0.74564953 -1.2110253 0.3161233 -1.3420466 -3567.7872 0 1854600 -3567.7872 -3567.7872 -0.31144585 -0.32743769 -0.093262864 -0.51363701 -3567.7872 0 1854700 -3567.7872 -3567.7872 -0.0025778028 0.10058943 -0.09625123 -0.012071611 -3567.7872 0 1854800 -3567.7872 -3567.7872 -0.022116487 -0.0039059401 0.019713033 -0.082156554 -3567.7872 0 1854900 -3567.7872 -3567.7872 -0.0063679972 0.014235826 -0.016193705 -0.017146112 -3567.7872 0 1855000 -3567.7872 -3567.7872 -0.00031283432 -0.00094281688 0.0011372208 -0.0011329068 -3567.7872 0 1855100 -3567.7872 -3567.7872 2.2597493e-06 2.0743902e-06 -9.7530221e-07 5.68016e-06 -3567.7872 0 1855135 -3567.7872 -3567.7872 -1.6482917e-06 -3.3491842e-06 -2.7123787e-07 -1.3244531e-06 -3567.7872 0 Loop time of 2.70268 on 1 procs for 1140 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 = -3567.73538394 -3567.78717471 -3567.78717471 Force two-norm initial, final = 16.9092 3.87602e-09 Force max component initial, final = 15.3557 3.54133e-09 Final line search alpha, max atom move = 1 3.54133e-09 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 73.49 Neigh | 0.3619 | 0.3619 | 0.3619 | 0.0 | 13.39 Comm | 0.096728 | 0.096728 | 0.096728 | 0.0 | 3.58 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.05 Other | | 0.2562 | | | 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 = 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 : 1855135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855135 -3569.041 -3569.041 -6028.0958 3872.3594 -5065.9825 -16890.664 -3569.041 0 1855200 -3569.1101 -3569.1101 -168.25446 80.007152 -281.49961 -303.27094 -3569.1101 0 1855300 -3569.1124 -3569.1124 58.375953 63.844815 -60.361293 171.64434 -3569.1124 0 1855400 -3569.1125 -3569.1125 0.26033202 24.760079 -22.009931 -1.9691521 -3569.1125 0 1855500 -3569.1125 -3569.1125 2.3081178 5.4634546 2.1353694 -0.67447069 -3569.1125 0 1855600 -3569.1125 -3569.1125 -0.18864794 0.60477474 -0.11199531 -1.0587233 -3569.1125 0 1855699 -3569.1125 -3569.1125 -0.13192499 -0.54434151 -0.18085232 0.32941887 -3569.1125 0 Loop time of 2.05446 on 1 procs for 564 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 = -3569.04097256 -3569.11247802 -3569.11247802 Force two-norm initial, final = 19.8318 0.000819068 Force max component initial, final = 17.8609 0.000575401 Final line search alpha, max atom move = 1 0.000575401 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.164 | 1.164 | 1.164 | 0.0 | 56.66 Neigh | 0.59219 | 0.59219 | 0.59219 | 0.0 | 28.82 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 5.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.04 Other | | 0.1854 | | | 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: 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 = 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 : 1855699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855699 -3570.4535 -3570.4535 -6462.447 4732.5077 -5979.8715 -18139.977 -3570.4535 0 1855700 -3570.4578 -3570.4578 3272.2579 6266.3534 2465.031 1085.3895 -3570.4578 0 1855800 -3570.5354 -3570.5354 37.79857 -15.529308 23.539411 105.38561 -3570.5354 0 1855900 -3570.5358 -3570.5358 -24.644517 -35.546992 -69.14661 30.76005 -3570.5358 0 1856000 -3570.5358 -3570.5358 5.1309085 6.1363122 5.2964139 3.9599992 -3570.5358 0 1856100 -3570.5358 -3570.5358 -0.74782534 -1.3097053 1.6918637 -2.6256344 -3570.5358 0 1856200 -3570.5358 -3570.5358 -0.06659265 -0.4102118 0.024187771 0.18624608 -3570.5358 0 1856300 -3570.5358 -3570.5358 0.029185116 0.0083461646 0.12803605 -0.048826867 -3570.5358 0 1856313 -3570.5358 -3570.5358 -0.0026685065 -0.017913257 -0.01313057 0.023038308 -3570.5358 0 Loop time of 1.74183 on 1 procs for 614 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 = -3570.45353949 -3570.5358442 -3570.5358442 Force two-norm initial, final = 21.5774 6.15908e-05 Force max component initial, final = 19.177 2.43568e-05 Final line search alpha, max atom move = 1 2.43568e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 64.99 Neigh | 0.44457 | 0.44457 | 0.44457 | 0.0 | 25.52 Comm | 0.056903 | 0.056903 | 0.056903 | 0.0 | 3.27 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.05 Other | | 0.1073 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 286 Dangerous builds = 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 : 1856313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856313 -3571.8011 -3571.8011 -6033.9367 5604.3328 -6727.3332 -16978.81 -3571.8011 0 1856400 -3571.8737 -3571.8737 -849.30759 -1343.4239 -1188.8083 -15.690539 -3571.8737 0 1856500 -3571.8743 -3571.8743 9.4914481 6.4608971 4.0553899 17.958057 -3571.8743 0 1856600 -3571.8743 -3571.8743 4.0464915 4.5414404 6.4943695 1.1036645 -3571.8743 0 1856700 -3571.8743 -3571.8743 0.46167742 0.65791198 0.46182568 0.26529459 -3571.8743 0 1856800 -3571.8743 -3571.8743 0.46180575 0.25726323 0.74531224 0.38284177 -3571.8743 0 1856900 -3571.8743 -3571.8743 0.0036753265 0.0024910789 0.0031592363 0.0053756644 -3571.8743 0 1856965 -3571.8743 -3571.8743 -0.003117333 -0.0027654086 -0.0040298178 -0.0025567726 -3571.8743 0 Loop time of 2.42821 on 1 procs for 652 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 = -3571.80108996 -3571.87434033 -3571.87434033 Force two-norm initial, final = 20.9006 5.87928e-06 Force max component initial, final = 17.9445 4.25849e-06 Final line search alpha, max atom move = 1 4.25849e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7706 | 1.7706 | 1.7706 | 0.0 | 72.92 Neigh | 0.36323 | 0.36323 | 0.36323 | 0.0 | 14.96 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 4.63 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.03 Other | | 0.1809 | | | 7.45 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 192 Dangerous builds = 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 : 1856965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856965 -3572.8195 -3572.8195 -4359.4842 6463.793 -7109.3747 -12432.871 -3572.8195 0 1857000 -3572.8579 -3572.8579 254.37022 -151.72458 783.30651 131.52873 -3572.8579 0 1857100 -3572.8606 -3572.8606 -18.256646 -45.597623 -21.907929 12.735614 -3572.8606 0 1857200 -3572.8606 -3572.8606 -42.31991 -22.870455 -35.773034 -68.316241 -3572.8606 0 1857300 -3572.8606 -3572.8606 3.4334146 -0.48932944 11.484416 -0.69484282 -3572.8606 0 1857400 -3572.8606 -3572.8606 -5.3086847 -17.151296 0.61134247 0.61389911 -3572.8606 0 1857500 -3572.8606 -3572.8606 0.63307171 -0.085601042 1.4800758 0.50474042 -3572.8606 0 1857600 -3572.8606 -3572.8606 -0.073561851 0.10802304 -0.28322051 -0.045488074 -3572.8606 0 1857700 -3572.8606 -3572.8606 0.016344717 0.0090754174 0.023915705 0.016043028 -3572.8606 0 1857800 -3572.8606 -3572.8606 -0.00026063503 5.202859e-05 -0.0003235462 -0.00051038748 -3572.8606 0 1857900 -3572.8606 -3572.8606 -2.1463719e-06 1.8919996e-05 2.3537054e-06 -2.7712818e-05 -3572.8606 0 1857949 -3572.8606 -3572.8606 5.4859764e-07 -1.8338133e-06 1.980971e-06 1.4986353e-06 -3572.8606 0 Loop time of 2.18941 on 1 procs for 984 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 = -3572.81949931 -3572.86063265 -3572.86063265 Force two-norm initial, final = 17.0888 3.4252e-09 Force max component initial, final = 13.1367 2.09309e-09 Final line search alpha, max atom move = 1 2.09309e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 70.71 Neigh | 0.30309 | 0.30309 | 0.30309 | 0.0 | 13.84 Comm | 0.12854 | 0.12854 | 0.12854 | 0.0 | 5.87 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.05 Other | | 0.2082 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 246 Dangerous builds = 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 : 1857949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857949 -3573.1723 -3573.1723 -1265.0457 7090.7606 -6919.9695 -3965.9281 -3573.1723 0 1858000 -3573.1781 -3573.1781 67.568538 1.0813788 -79.705389 281.32963 -3573.1781 0 1858100 -3573.1783 -3573.1783 -79.43631 -126.29418 -58.925564 -53.089183 -3573.1783 0 1858200 -3573.1783 -3573.1783 -33.277766 -40.116163 -11.247545 -48.46959 -3573.1783 0 1858300 -3573.1783 -3573.1783 -0.083785838 -0.052504115 -0.040998764 -0.15785464 -3573.1783 0 1858400 -3573.1783 -3573.1783 -0.0053957503 -0.0037888035 -0.0078107264 -0.004587721 -3573.1783 0 1858500 -3573.1783 -3573.1783 0.00025014164 0.00010997501 0.0013001792 -0.00065972929 -3573.1783 0 1858600 -3573.1783 -3573.1783 8.7868886e-05 3.854352e-06 0.00012562842 0.00013412388 -3573.1783 0 1858700 -3573.1783 -3573.1783 -1.2039595e-06 -3.8275101e-06 -1.8487104e-06 2.0643419e-06 -3573.1783 0 1858768 -3573.1783 -3573.1783 -5.6762915e-07 -6.8656029e-07 -7.9670318e-07 -2.1962399e-07 -3573.1783 0 Loop time of 1.92563 on 1 procs for 819 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 = -3573.17233509 -3573.17827412 -3573.17827412 Force two-norm initial, final = 11.3585 1.13686e-09 Force max component initial, final = 7.49082 8.41774e-10 Final line search alpha, max atom move = 1 8.41774e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 79.96 Neigh | 0.1653 | 0.1653 | 0.1653 | 0.0 | 8.58 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 2.72 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.167 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1858768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858768 -3572.5664 -3572.5664 3015.5668 7264.2547 -6138.4122 7920.8581 -3572.5664 0 1858800 -3572.5805 -3572.5805 -29.42447 -279.21232 -100.28967 291.22858 -3572.5805 0 1858900 -3572.5818 -3572.5818 19.218146 5.9849465 32.388373 19.281119 -3572.5818 0 1859000 -3572.5818 -3572.5818 5.3152752 3.2013481 -0.31458661 13.059064 -3572.5818 0 1859100 -3572.5818 -3572.5818 -0.93493183 -2.6600153 5.3138794 -5.4586595 -3572.5818 0 1859200 -3572.5818 -3572.5818 -0.080764946 -0.12227362 0.031376931 -0.15139815 -3572.5818 0 1859300 -3572.5818 -3572.5818 -0.29185959 -0.19605173 -0.67415052 -0.0053765243 -3572.5818 0 1859400 -3572.5818 -3572.5818 -0.041750683 0.010402678 -0.033136179 -0.10251855 -3572.5818 0 1859500 -3572.5818 -3572.5818 -0.11251623 -0.22202481 0.052948424 -0.16847231 -3572.5818 0 1859600 -3572.5818 -3572.5818 0.00044792011 -3.1014647e-05 0.0026811393 -0.0013063643 -3572.5818 0 1859700 -3572.5818 -3572.5818 -0.00086177142 3.8905232e-05 0.00021791834 -0.0028421378 -3572.5818 0 1859790 -3572.5818 -3572.5818 5.9934436e-06 1.07506e-05 1.4234011e-06 5.80633e-06 -3572.5818 0 Loop time of 2.13354 on 1 procs for 1022 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 = -3572.56639563 -3572.58179094 -3572.58179094 Force two-norm initial, final = 13.3145 1.98762e-08 Force max component initial, final = 8.36733 1.13561e-08 Final line search alpha, max atom move = 1 1.13561e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6335 | 1.6335 | 1.6335 | 0.0 | 76.56 Neigh | 0.19183 | 0.19183 | 0.19183 | 0.0 | 8.99 Comm | 0.066475 | 0.066475 | 0.066475 | 0.0 | 3.12 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.06 Other | | 0.2402 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1859790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859790 -3570.9387 -3570.9387 7663.5702 6622.5336 -4792.5371 21160.714 -3570.9387 0 1859800 -3571.0199 -3571.0199 4690.8839 4258.4646 6604.6444 3209.5428 -3571.0199 0 1859900 -3571.0394 -3571.0394 5.5341235 217.96971 70.235415 -271.60276 -3571.0394 0 1860000 -3571.0403 -3571.0403 34.624454 -8.2893806 -48.706291 160.86903 -3571.0403 0 1860100 -3571.0403 -3571.0403 19.048939 34.074187 39.068795 -15.996164 -3571.0403 0 1860200 -3571.0403 -3571.0403 -0.074585341 -2.7275123 2.3439241 0.15983215 -3571.0403 0 1860300 -3571.0403 -3571.0403 0.14098461 2.0187111 -1.4193106 -0.17644666 -3571.0403 0 1860400 -3571.0403 -3571.0403 -0.12006253 0.21707952 -0.1729308 -0.40433631 -3571.0403 0 1860500 -3571.0403 -3571.0403 -0.014945976 0.028725755 0.0044898665 -0.07805355 -3571.0403 0 1860600 -3571.0403 -3571.0403 -0.0011866802 -0.0012403121 -0.00091076804 -0.0014089605 -3571.0403 0 1860700 -3571.0403 -3571.0403 4.5234897e-07 2.1029768e-07 -5.9680553e-07 1.7435548e-06 -3571.0403 0 1860754 -3571.0403 -3571.0403 6.8804686e-07 1.3524461e-06 5.6460868e-07 1.4708579e-07 -3571.0403 0 Loop time of 2.47769 on 1 procs for 964 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 = -3570.9387073 -3571.04033423 -3571.04033423 Force two-norm initial, final = 24.9443 1.56407e-09 Force max component initial, final = 22.356 1.42917e-09 Final line search alpha, max atom move = 1 1.42917e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7128 | 1.7128 | 1.7128 | 0.0 | 69.13 Neigh | 0.49098 | 0.49098 | 0.49098 | 0.0 | 19.82 Comm | 0.086118 | 0.086118 | 0.086118 | 0.0 | 3.48 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.05 Other | | 0.1864 | | | 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: 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 = 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 : 1860754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860754 -3568.5361 -3568.5361 11700.78 5305.2798 -3202.6542 32999.716 -3568.5361 0 1860800 -3568.7588 -3568.7588 1134.7857 815.26669 303.9695 2285.1208 -3568.7588 0 1860900 -3568.7676 -3568.7676 -648.6573 -482.62705 -611.92475 -851.42009 -3568.7676 0 1861000 -3568.7678 -3568.7678 -9.3761337 -7.4881351 -7.242892 -13.397374 -3568.7678 0 1861100 -3568.7678 -3568.7678 -56.167646 58.843996 -162.0049 -65.342037 -3568.7678 0 1861200 -3568.7678 -3568.7678 -0.20108856 0.6942495 -1.6812178 0.38370257 -3568.7678 0 1861300 -3568.7678 -3568.7678 -0.12514081 0.084608299 0.18808803 -0.64811876 -3568.7678 0 1861318 -3568.7678 -3568.7678 -0.052051409 0.017883501 -0.25361406 0.079576333 -3568.7678 0 Loop time of 1.14132 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.53611134 -3568.76779915 -3568.76779915 Force two-norm initial, final = 37.0587 0.000368855 Force max component initial, final = 34.8736 0.000268147 Final line search alpha, max atom move = 1 0.000268147 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.723 | 0.723 | 0.723 | 0.0 | 63.35 Neigh | 0.28207 | 0.28207 | 0.28207 | 0.0 | 24.71 Comm | 0.048514 | 0.048514 | 0.048514 | 0.0 | 4.25 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.08681 | | | 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: 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 = 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 : 1861318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861318 -3565.7655 -3565.7655 14192.082 3480.9019 -1831.5297 40926.874 -3565.7655 0 1861400 -3566.0986 -3566.0986 -275.72843 -744.12153 457.26122 -540.32497 -3566.0986 0 1861500 -3566.101 -3566.101 -10.54308 10.386307 -5.7922343 -36.223313 -3566.101 0 1861600 -3566.1011 -3566.1011 0.83648225 7.4386744 -15.375591 10.446363 -3566.1011 0 1861700 -3566.1011 -3566.1011 8.8382195 9.1915843 -5.4385089 22.761583 -3566.1011 0 1861800 -3566.1011 -3566.1011 -0.76177058 -0.82918909 -2.4909914 1.0348687 -3566.1011 0 1861900 -3566.1011 -3566.1011 0.56764623 0.977952 0.95133441 -0.22634772 -3566.1011 0 1861904 -3566.1011 -3566.1011 0.17662536 0.35405934 -0.22727811 0.40309483 -3566.1011 0 Loop time of 1.98136 on 1 procs for 586 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 = -3565.76553887 -3566.1011022 -3566.1011022 Force two-norm initial, final = 45.3737 0.00100168 Force max component initial, final = 43.2697 0.000426128 Final line search alpha, max atom move = 1 0.000426128 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 60.40 Neigh | 0.52005 | 0.52005 | 0.52005 | 0.0 | 26.25 Comm | 0.085989 | 0.085989 | 0.085989 | 0.0 | 4.34 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.04 Other | | 0.1775 | | | 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: 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 = 268 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861904 -3562.9665 -3562.9665 14789.617 1509.7762 -840.11795 43699.193 -3562.9665 0 1862000 -3563.3383 -3563.3383 988.31482 584.88884 1198.749 1181.3066 -3563.3383 0 1862100 -3563.3398 -3563.3398 29.974835 68.587726 -13.48396 34.82074 -3563.3398 0 1862200 -3563.34 -3563.34 -59.253979 -4.5658367 -61.661531 -111.53457 -3563.34 0 1862300 -3563.34 -3563.34 -2.257824 -1.3365725 -2.3160975 -3.1208021 -3563.34 0 1862400 -3563.34 -3563.34 -0.21157412 1.7857575 -0.97637763 -1.4441022 -3563.34 0 1862500 -3563.34 -3563.34 0.044086823 -0.021057232 -0.09276638 0.24608408 -3563.34 0 1862600 -3563.34 -3563.34 0.049688358 0.21361766 -0.10869471 0.044142128 -3563.34 0 1862661 -3563.34 -3563.34 0.083891447 0.071446088 0.086284586 0.093943667 -3563.34 0 Loop time of 2.37625 on 1 procs for 757 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 = -3562.96649729 -3563.34004881 -3563.34004881 Force two-norm initial, final = 48.2666 0.00015497 Force max component initial, final = 46.2255 9.9367e-05 Final line search alpha, max atom move = 1 9.9367e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 69.05 Neigh | 0.42791 | 0.42791 | 0.42791 | 0.0 | 18.01 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 4.21 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.04 Other | | 0.2062 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 276 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 : 1862661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862661 -3560.3415 -3560.3415 14269.378 2.2543127 -249.01084 43054.891 -3560.3415 0 1862700 -3560.6724 -3560.6724 -5233.5195 769.21865 -9116.1139 -7353.6632 -3560.6724 0 1862800 -3560.697 -3560.697 -421.77615 -728.36097 -186.53946 -350.42802 -3560.697 0 1862900 -3560.6974 -3560.6974 29.611236 105.78698 68.245405 -85.198672 -3560.6974 0 1863000 -3560.6975 -3560.6975 12.038334 15.251649 11.130363 9.7329894 -3560.6975 0 1863100 -3560.6975 -3560.6975 3.4486545 13.191803 -7.7940176 4.9481785 -3560.6975 0 1863200 -3560.6975 -3560.6975 -0.58631538 -14.935394 5.289226 7.8872216 -3560.6975 0 1863267 -3560.6975 -3560.6975 -0.75368393 -0.35177328 -1.8360744 -0.073204098 -3560.6975 0 Loop time of 1.61161 on 1 procs for 606 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 = -3560.34149014 -3560.69749107 -3560.69749107 Force two-norm initial, final = 47.4929 0.00201723 Force max component initial, final = 45.5706 0.00194438 Final line search alpha, max atom move = 1 0.00194438 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98911 | 0.98911 | 0.98911 | 0.0 | 61.37 Neigh | 0.44963 | 0.44963 | 0.44963 | 0.0 | 27.90 Comm | 0.054733 | 0.054733 | 0.054733 | 0.0 | 3.40 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.1173 | | | 7.28 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 = 295 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863267 -3557.9819 -3557.9819 13137.582 -855.95565 15.944618 40252.756 -3557.9819 0 1863300 -3558.264 -3558.264 -765.89656 -985.46582 -657.19123 -655.03263 -3558.264 0 1863400 -3558.2887 -3558.2887 -148.87183 -184.94532 -193.95792 -67.712253 -3558.2887 0 1863500 -3558.2892 -3558.2892 -4.9839848 -2.4756155 -3.1025027 -9.3738361 -3558.2892 0 1863600 -3558.2892 -3558.2892 -24.432607 -19.562645 23.636973 -77.37215 -3558.2892 0 1863700 -3558.2892 -3558.2892 -3.536281 -4.6621956 -1.6044719 -4.3421754 -3558.2892 0 1863800 -3558.2892 -3558.2892 -0.5951812 -0.59333742 -0.56010787 -0.63209832 -3558.2892 0 1863900 -3558.2892 -3558.2892 -0.625378 -1.0988859 -0.1259044 -0.65134366 -3558.2892 0 1864000 -3558.2892 -3558.2892 0.064506629 0.028576342 0.032195742 0.1327478 -3558.2892 0 1864100 -3558.2892 -3558.2892 0.00018793191 -1.5077421e-05 0.00017332977 0.00040554339 -3558.2892 0 1864200 -3558.2892 -3558.2892 -3.9644597e-06 1.9763561e-06 -4.2683433e-05 2.8813698e-05 -3558.2892 0 1864247 -3558.2892 -3558.2892 5.0609386e-07 3.792418e-06 -2.1889119e-06 -8.5224579e-08 -3558.2892 0 Loop time of 2.79562 on 1 procs for 980 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 = -3557.98185868 -3558.28924652 -3558.28924652 Force two-norm initial, final = 44.3747 4.6743e-09 Force max component initial, final = 42.6297 4.01901e-09 Final line search alpha, max atom move = 1 4.01901e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9852 | 1.9852 | 1.9852 | 0.0 | 71.01 Neigh | 0.40614 | 0.40614 | 0.40614 | 0.0 | 14.53 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 4.49 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.05 Other | | 0.2771 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 289 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 : 1864247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864247 -3555.9222 -3555.9222 11762.138 -1310.776 211.55332 36385.635 -3555.9222 0 1864300 -3556.1633 -3556.1633 -422.82916 143.64172 -1123.446 -288.68326 -3556.1633 0 1864400 -3556.1703 -3556.1703 47.30558 -31.913118 -36.689557 210.51942 -3556.1703 0 1864500 -3556.1705 -3556.1705 -86.227165 -124.80767 -130.42033 -3.4534956 -3556.1705 0 1864600 -3556.1705 -3556.1705 13.48104 29.950633 1.7535209 8.7389674 -3556.1705 0 1864700 -3556.1705 -3556.1705 -2.9131412 -1.8063079 0.70164237 -7.634758 -3556.1705 0 1864800 -3556.1705 -3556.1705 0.9676218 0.62195251 1.5758834 0.70502955 -3556.1705 0 1864900 -3556.1705 -3556.1705 0.33047342 0.17444703 -0.07208304 0.88905628 -3556.1705 0 1865000 -3556.1705 -3556.1705 0.15644955 -0.26393448 0.28742332 0.4458598 -3556.1705 0 1865100 -3556.1705 -3556.1705 0.010307929 -0.007066129 0.038031841 -4.1925909e-05 -3556.1705 0 1865200 -3556.1705 -3556.1705 0.00061975098 1.1729442e-05 0.0015476238 0.00029989971 -3556.1705 0 1865300 -3556.1705 -3556.1705 1.1701117e-05 1.0316213e-05 1.6878978e-05 7.9081607e-06 -3556.1705 0 1865400 -3556.1705 -3556.1705 -2.5280925e-09 -7.4082172e-08 1.695106e-08 4.9546835e-08 -3556.1705 0 1865441 -3556.1705 -3556.1705 2.4574361e-08 -1.5483461e-08 8.0152388e-08 9.0541553e-09 -3556.1705 0 Loop time of 2.65897 on 1 procs for 1194 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 = -3555.9222089 -3556.17050449 -3556.17050449 Force two-norm initial, final = 40.0825 1.11094e-10 Force max component initial, final = 38.5559 8.49732e-11 Final line search alpha, max atom move = 1 8.49732e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 71.89 Neigh | 0.36086 | 0.36086 | 0.36086 | 0.0 | 13.57 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 4.09 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.05 Other | | 0.276 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 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 : 1865441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865441 -3554.1723 -3554.1723 9972.2517 -1726.7207 349.49998 31293.976 -3554.1723 0 1865500 -3554.3523 -3554.3523 -1200.0281 -952.83397 -3986.9153 1339.6651 -3554.3523 0 1865600 -3554.3585 -3554.3585 19.332339 97.076696 -146.73868 107.659 -3554.3585 0 1865700 -3554.3586 -3554.3586 82.974543 160.74205 87.511893 0.66968716 -3554.3586 0 1865800 -3554.3587 -3554.3587 -12.974364 0.037116684 3.9511467 -42.911356 -3554.3587 0 1865900 -3554.3587 -3554.3587 -8.0131446 -8.8854227 -3.97763 -11.176381 -3554.3587 0 1866000 -3554.3587 -3554.3587 1.4244438 -0.55878536 2.3990321 2.4330846 -3554.3587 0 1866100 -3554.3587 -3554.3587 -0.13132788 -0.2512304 0.328352 -0.47110523 -3554.3587 0 1866200 -3554.3587 -3554.3587 0.016552331 0.016497834 0.053896598 -0.02073744 -3554.3587 0 1866300 -3554.3587 -3554.3587 -0.00028325866 -0.00034609516 -0.0002937612 -0.00020991963 -3554.3587 0 1866400 -3554.3587 -3554.3587 2.2047616e-07 1.3684101e-06 3.5529054e-07 -1.0622721e-06 -3554.3587 0 1866418 -3554.3587 -3554.3587 -1.3270978e-07 -2.2223184e-07 -4.1378147e-07 2.3788396e-07 -3554.3587 0 Loop time of 2.58367 on 1 procs for 977 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3554.17227774 -3554.35867284 -3554.35867284 Force two-norm initial, final = 34.5056 1.02029e-09 Force max component initial, final = 33.178 4.38872e-10 Final line search alpha, max atom move = 1 4.38872e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 67.21 Neigh | 0.50227 | 0.50227 | 0.50227 | 0.0 | 19.44 Comm | 0.10996 | 0.10996 | 0.10996 | 0.0 | 4.26 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.05 Other | | 0.2334 | | | 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: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 336 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866418 -3552.7157 -3552.7157 8271.0424 -1845.2994 378.91176 26279.515 -3552.7157 0 1866500 -3552.8467 -3552.8467 3.0998155 181.35365 23.7415 -195.7957 -3552.8467 0 1866600 -3552.8484 -3552.8484 -9.5948028 408.93044 -344.61184 -93.103012 -3552.8484 0 1866700 -3552.8485 -3552.8485 0.34803005 18.340137 20.319428 -37.615476 -3552.8485 0 1866800 -3552.8485 -3552.8485 -11.142835 -13.296042 -1.9685502 -18.163913 -3552.8485 0 1866900 -3552.8485 -3552.8485 -0.17079813 0.17963995 -0.0080992858 -0.68393506 -3552.8485 0 1867000 -3552.8485 -3552.8485 -0.01330959 -0.0013223453 -0.013416113 -0.025190311 -3552.8485 0 1867100 -3552.8485 -3552.8485 -7.0627697e-05 -0.00032599242 0.00020676914 -9.2659806e-05 -3552.8485 0 1867200 -3552.8485 -3552.8485 -1.8645742e-06 3.0323463e-06 -8.9442054e-06 3.1813656e-07 -3552.8485 0 1867293 -3552.8485 -3552.8485 -5.3204741e-08 -2.9532948e-08 -8.4028293e-08 -4.6052981e-08 -3552.8485 0 Loop time of 2.65205 on 1 procs for 875 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 = -3552.71570071 -3552.84847014 -3552.84847014 Force two-norm initial, final = 28.9943 1.29041e-10 Force max component initial, final = 27.8745 8.91595e-11 Final line search alpha, max atom move = 1 8.91595e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8804 | 1.8804 | 1.8804 | 0.0 | 70.90 Neigh | 0.4314 | 0.4314 | 0.4314 | 0.0 | 16.27 Comm | 0.09186 | 0.09186 | 0.09186 | 0.0 | 3.46 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.04 Other | | 0.247 | | | 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: 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 : 1867293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867293 -3551.5406 -3551.5406 6704.0663 -1625.7303 350.89842 21387.031 -3551.5406 0 1867300 -3551.5984 -3551.5984 1688.7272 1263.4813 915.47495 2887.2253 -3551.5984 0 1867400 -3551.6287 -3551.6287 -15.080451 646.39218 -233.10021 -458.53331 -3551.6287 0 1867500 -3551.6294 -3551.6294 323.4458 140.44335 388.03105 441.86299 -3551.6294 0 1867600 -3551.6294 -3551.6294 -3.3332986 -7.9599365 21.083636 -23.123595 -3551.6294 0 1867700 -3551.6294 -3551.6294 -0.803042 -1.5897188 -0.11954426 -0.69986292 -3551.6294 0 1867800 -3551.6294 -3551.6294 0.041570376 0.42518865 0.21036692 -0.51084444 -3551.6294 0 1867900 -3551.6294 -3551.6294 0.0077972834 -0.0027574016 0.057150176 -0.031000924 -3551.6294 0 1868000 -3551.6294 -3551.6294 -0.014425064 -0.17450181 0.094423976 0.036802644 -3551.6294 0 1868100 -3551.6294 -3551.6294 0.0049061727 0.0090491771 0.0032468758 0.0024224652 -3551.6294 0 1868200 -3551.6294 -3551.6294 -1.5843217e-05 -3.6635342e-05 6.3754539e-06 -1.7269762e-05 -3551.6294 0 1868265 -3551.6294 -3551.6294 -1.9710634e-07 -8.9600797e-07 -7.1170444e-07 1.0163934e-06 -3551.6294 0 Loop time of 2.95386 on 1 procs for 972 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 = -3551.54059965 -3551.62943541 -3551.62943541 Force two-norm initial, final = 23.5945 1.77908e-09 Force max component initial, final = 22.694 1.07851e-09 Final line search alpha, max atom move = 1 1.07851e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.958 | 1.958 | 1.958 | 0.0 | 66.29 Neigh | 0.56946 | 0.56946 | 0.56946 | 0.0 | 19.28 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 3.57 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.04 Other | | 0.3193 | | | 10.81 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 260 Dangerous builds = 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 : 1868265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868265 -3550.6348 -3550.6348 4907.9961 -1648.8346 84.207286 16288.616 -3550.6348 0 1868300 -3550.6847 -3550.6847 88.741796 -296.1015 340.91162 221.41527 -3550.6847 0 1868400 -3550.6875 -3550.6875 -85.551367 205.20487 -322.94392 -138.91504 -3550.6875 0 1868500 -3550.6878 -3550.6878 -1.649877 -4.321701 -7.0528115 6.4248814 -3550.6878 0 1868600 -3550.6878 -3550.6878 2.4490461 1.3854842 8.0053104 -2.0436563 -3550.6878 0 1868700 -3550.6878 -3550.6878 -6.2412218 -6.396999 -4.1638807 -8.1627855 -3550.6878 0 1868800 -3550.6878 -3550.6878 0.13522134 0.15344089 0.20815784 0.044065302 -3550.6878 0 1868882 -3550.6878 -3550.6878 -0.010314441 -0.015062625 -0.017733945 0.0018532476 -3550.6878 0 Loop time of 1.54382 on 1 procs for 617 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 = -3550.63478551 -3550.6878178 -3550.6878178 Force two-norm initial, final = 18.0158 2.57065e-05 Force max component initial, final = 17.2898 1.88283e-05 Final line search alpha, max atom move = 1 1.88283e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 66.86 Neigh | 0.27629 | 0.27629 | 0.27629 | 0.0 | 17.90 Comm | 0.086493 | 0.086493 | 0.086493 | 0.0 | 5.60 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.04 Other | | 0.148 | | | 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: 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 = 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 : 1868882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868882 -3549.9853 -3549.9853 3625.0086 -1025.5199 124.19614 11776.35 -3549.9853 0 1868900 -3550.0094 -3550.0094 -60.726703 -1226.4641 505.29146 538.99251 -3550.0094 0 1869000 -3550.013 -3550.013 9.516637 7.7796139 15.702868 5.0674293 -3550.013 0 1869100 -3550.0131 -3550.0131 -8.0719583 -11.09649 -30.016782 16.897396 -3550.0131 0 1869200 -3550.0131 -3550.0131 -2.4139394 3.4613112 -5.8095833 -4.8935459 -3550.0131 0 1869300 -3550.0131 -3550.0131 -0.17529334 -0.37715307 -0.47989653 0.33116957 -3550.0131 0 1869311 -3550.0131 -3550.0131 -0.21329619 -0.083123828 -0.028645074 -0.52811968 -3550.0131 0 Loop time of 1.33051 on 1 procs for 429 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 = -3549.98531762 -3550.01311412 -3550.01311412 Force two-norm initial, final = 13.0007 0.000757828 Force max component initial, final = 12.5034 0.000560725 Final line search alpha, max atom move = 1 0.000560725 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80116 | 0.80116 | 0.80116 | 0.0 | 60.21 Neigh | 0.3706 | 0.3706 | 0.3706 | 0.0 | 27.85 Comm | 0.038104 | 0.038104 | 0.038104 | 0.0 | 2.86 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.04 Other | | 0.1199 | | | 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: 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 = 210 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869311 -3549.5825 -3549.5825 2222.2321 -740.10949 120.47536 7286.3303 -3549.5825 0 1869400 -3549.5931 -3549.5931 -45.360085 158.30129 -177.99152 -116.39002 -3549.5931 0 1869500 -3549.5933 -3549.5933 -4.8245199 -4.2204288 -3.7733842 -6.4797467 -3549.5933 0 1869600 -3549.5933 -3549.5933 -8.2468051 -1.1142759 -12.220927 -11.405212 -3549.5933 0 1869700 -3549.5933 -3549.5933 3.5088846 0.96895368 3.5784814 5.9792187 -3549.5933 0 1869800 -3549.5933 -3549.5933 -4.5651923 -4.8617129 -3.5627651 -5.2710989 -3549.5933 0 1869900 -3549.5933 -3549.5933 0.23810486 0.75617441 0.30061162 -0.34247146 -3549.5933 0 1870000 -3549.5933 -3549.5933 0.17978941 -0.21874027 0.15482763 0.60328088 -3549.5933 0 1870100 -3549.5933 -3549.5933 0.0012737339 0.0015887845 0.0057979107 -0.0035654935 -3549.5933 0 1870200 -3549.5933 -3549.5933 0.00082650063 0.0012345918 -0.00087481561 0.0021197257 -3549.5933 0 1870247 -3549.5933 -3549.5933 4.6386787e-05 0.00023332841 -0.00047706294 0.00038289489 -3549.5933 0 Loop time of 2.26987 on 1 procs for 936 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 = -3549.58248312 -3549.59327858 -3549.59327858 Force two-norm initial, final = 8.05236 1.25127e-06 Force max component initial, final = 7.73761 5.06664e-07 Final line search alpha, max atom move = 1 5.06664e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7526 | 1.7526 | 1.7526 | 0.0 | 77.21 Neigh | 0.2195 | 0.2195 | 0.2195 | 0.0 | 9.67 Comm | 0.093272 | 0.093272 | 0.093272 | 0.0 | 4.11 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.05 Other | | 0.2032 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 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 : 1870247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870247 -3549.422 -3549.422 900.21121 -235.76506 92.28497 2844.1137 -3549.422 0 1870300 -3549.4236 -3549.4236 7.0459637 55.176963 -4.3564769 -29.682595 -3549.4236 0 1870400 -3549.4237 -3549.4237 -5.4138333 -3.2257588 -0.23991939 -12.775822 -3549.4237 0 1870500 -3549.4237 -3549.4237 3.6575262 7.3485189 2.2852543 1.3388054 -3549.4237 0 1870600 -3549.4237 -3549.4237 -0.32978202 -0.25463806 0.64083011 -1.3755381 -3549.4237 0 1870700 -3549.4237 -3549.4237 -0.042470099 -0.068182268 0.094679011 -0.15390704 -3549.4237 0 1870800 -3549.4237 -3549.4237 0.58936265 0.65285064 0.69748419 0.41775313 -3549.4237 0 1870900 -3549.4237 -3549.4237 -0.019416684 -0.0033132201 -0.12673128 0.071794445 -3549.4237 0 1871000 -3549.4237 -3549.4237 -2.1065777e-05 0.00080298705 -0.0007951636 -7.1020781e-05 -3549.4237 0 1871100 -3549.4237 -3549.4237 5.3575316e-05 7.8449149e-05 6.3429077e-05 1.8847721e-05 -3549.4237 0 1871200 -3549.4237 -3549.4237 1.7838468e-08 -1.6185913e-08 6.1199583e-08 8.5017354e-09 -3549.4237 0 1871235 -3549.4237 -3549.4237 -4.9330054e-08 -6.7562916e-08 -4.9064645e-09 -7.5520783e-08 -3549.4237 0 Loop time of 2.62496 on 1 procs for 988 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 = -3549.42198422 -3549.42372644 -3549.42372644 Force two-norm initial, final = 3.14506 1.2426e-10 Force max component initial, final = 3.02062 8.0208e-11 Final line search alpha, max atom move = 1 8.0208e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1796 | 2.1796 | 2.1796 | 0.0 | 83.03 Neigh | 0.16617 | 0.16617 | 0.16617 | 0.0 | 6.33 Comm | 0.066347 | 0.066347 | 0.066347 | 0.0 | 2.53 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.05 Other | | 0.2112 | | | 8.05 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 1871235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871235 -3549.5024 -3549.5024 -271.31934 311.99114 29.26076 -1155.2099 -3549.5024 0 1871300 -3549.5027 -3549.5027 -6.3185622 -35.639095 -42.80295 59.486359 -3549.5027 0 1871400 -3549.5027 -3549.5027 -11.207017 12.560048 -25.673264 -20.507835 -3549.5027 0 1871494 -3549.5027 -3549.5027 -0.29264715 -0.74608854 -0.14169591 0.0098430053 -3549.5027 0 Loop time of 0.883794 on 1 procs for 259 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 = -3549.50238309 -3549.50271087 -3549.50271087 Force two-norm initial, final = 1.32305 0.00104151 Force max component initial, final = 1.22696 0.000792413 Final line search alpha, max atom move = 1 0.000792413 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65109 | 0.65109 | 0.65109 | 0.0 | 73.67 Neigh | 0.1113 | 0.1113 | 0.1113 | 0.0 | 12.59 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 4.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.04 Other | | 0.07709 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 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 : 1871494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871494 -3549.8228 -3549.8228 -1735.1355 397.86148 -150.20725 -5453.0606 -3549.8228 0 1871500 -3549.8271 -3549.8271 -641.2298 -499.97681 -1260.0535 -163.65909 -3549.8271 0 1871600 -3549.8292 -3549.8292 -12.500551 -9.6131742 -14.448985 -13.439494 -3549.8292 0 1871700 -3549.8292 -3549.8292 0.47395253 4.6316491 -2.3135718 -0.89621967 -3549.8292 0 1871800 -3549.8292 -3549.8292 -1.0134344 -4.2796314 -1.2155323 2.4548606 -3549.8292 0 1871900 -3549.8292 -3549.8292 1.1636339 0.59689175 2.1984972 0.69551265 -3549.8292 0 1872000 -3549.8292 -3549.8292 -0.077001328 0.28916608 -0.32549168 -0.19467839 -3549.8292 0 1872100 -3549.8292 -3549.8292 -0.00070139503 0.0004809048 4.3515678e-05 -0.0026286056 -3549.8292 0 1872200 -3549.8292 -3549.8292 2.7984878e-05 2.6456889e-05 1.9649617e-05 3.7848129e-05 -3549.8292 0 1872300 -3549.8292 -3549.8292 -2.8438373e-08 -1.5190853e-07 -3.7409035e-08 1.0400244e-07 -3549.8292 0 1872304 -3549.8292 -3549.8292 -9.2335681e-09 -1.1329367e-07 1.9214421e-08 6.637854e-08 -3549.8292 0 Loop time of 1.85992 on 1 procs for 810 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 = -3549.82284118 -3549.82920994 -3549.82920994 Force two-norm initial, final = 6.01304 2.32552e-10 Force max component initial, final = 5.79167 1.20317e-10 Final line search alpha, max atom move = 1 1.20317e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 71.39 Neigh | 0.3098 | 0.3098 | 0.3098 | 0.0 | 16.66 Comm | 0.082525 | 0.082525 | 0.082525 | 0.0 | 4.44 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.1387 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872304 -3550.3877 -3550.3877 -2907.4713 899.90813 -147.79268 -9474.5292 -3550.3877 0 1872400 -3550.4072 -3550.4072 -35.83296 -67.535829 -11.964839 -27.998212 -3550.4072 0 1872500 -3550.4074 -3550.4074 2.7229631 -4.503585 7.705389 4.9670853 -3550.4074 0 1872600 -3550.4074 -3550.4074 -0.96391049 -1.6470358 -0.2047284 -1.0399673 -3550.4074 0 1872700 -3550.4074 -3550.4074 1.1959548 -0.94115482 2.356042 2.172977 -3550.4074 0 1872800 -3550.4074 -3550.4074 -0.98559728 -0.52684463 0.18496897 -2.6149162 -3550.4074 0 1872900 -3550.4074 -3550.4074 -0.60608805 0.0025202255 0.099721961 -1.9205063 -3550.4074 0 1873000 -3550.4074 -3550.4074 -0.032889839 0.03212942 -0.074907061 -0.055891877 -3550.4074 0 1873100 -3550.4074 -3550.4074 -0.0001057568 0.00082513549 -8.0590626e-05 -0.0010618153 -3550.4074 0 1873200 -3550.4074 -3550.4074 -3.4428664e-06 -1.2642285e-05 -3.6684664e-06 5.9821525e-06 -3550.4074 0 1873300 -3550.4074 -3550.4074 -1.2643123e-06 1.6515059e-07 -2.4445224e-06 -1.5135649e-06 -3550.4074 0 1873389 -3550.4074 -3550.4074 3.4363415e-08 5.1173394e-08 1.8847294e-08 3.3069556e-08 -3550.4074 0 Loop time of 2.6805 on 1 procs for 1085 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 = -3550.38774918 -3550.40736353 -3550.40736353 Force two-norm initial, final = 10.4639 9.7459e-11 Force max component initial, final = 10.0619 5.43363e-11 Final line search alpha, max atom move = 1 5.43363e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.139 | 2.139 | 2.139 | 0.0 | 79.80 Neigh | 0.19266 | 0.19266 | 0.19266 | 0.0 | 7.19 Comm | 0.093864 | 0.093864 | 0.093864 | 0.0 | 3.50 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.02 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.05 Other | | 0.2533 | | | 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 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 : 1873389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873389 -3551.2063 -3551.2063 -4129.0841 1114.619 -90.318631 -13411.553 -3551.2063 0 1873400 -3551.2381 -3551.2381 -199.98613 -3105.8302 -659.23727 3165.1091 -3551.2381 0 1873500 -3551.2464 -3551.2464 70.637136 -57.625319 153.26462 116.2721 -3551.2464 0 1873600 -3551.2466 -3551.2466 11.638214 3.9891368 20.8082 10.117307 -3551.2466 0 1873700 -3551.2466 -3551.2466 14.278159 29.831174 -3.3789413 16.382244 -3551.2466 0 1873800 -3551.2466 -3551.2466 0.60696729 0.95400648 0.35165786 0.51523754 -3551.2466 0 1873900 -3551.2466 -3551.2466 -0.19051472 -0.61026943 0.55039596 -0.51167068 -3551.2466 0 1873902 -3551.2466 -3551.2466 -0.53974732 -0.28141993 -1.0410464 -0.29677563 -3551.2466 0 Loop time of 1.35536 on 1 procs for 513 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 = -3551.20634597 -3551.24656206 -3551.24656206 Force two-norm initial, final = 14.7999 0.00133977 Force max component initial, final = 14.2407 0.00110517 Final line search alpha, max atom move = 1 0.00110517 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90906 | 0.90906 | 0.90906 | 0.0 | 67.07 Neigh | 0.28943 | 0.28943 | 0.28943 | 0.0 | 21.35 Comm | 0.048306 | 0.048306 | 0.048306 | 0.0 | 3.56 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.05 Other | | 0.1077 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 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 : 1873902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873902 -3552.2899 -3552.2899 -5405.3429 1362.4827 -307.75207 -17270.759 -3552.2899 0 1874000 -3552.358 -3552.358 227.06555 -376.85172 -77.11933 1135.1677 -3552.358 0 1874100 -3552.3585 -3552.3585 -18.663336 56.080224 -64.181157 -47.889074 -3552.3585 0 1874200 -3552.3585 -3552.3585 4.9747847 2.890425 3.4023294 8.6315998 -3552.3585 0 1874300 -3552.3585 -3552.3585 0.43413072 0.052486758 0.39911401 0.85079141 -3552.3585 0 1874398 -3552.3585 -3552.3585 0.075800263 0.23100416 0.21572412 -0.21932748 -3552.3585 0 Loop time of 1.42548 on 1 procs for 496 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 = -3552.28986619 -3552.35846636 -3552.35846636 Force two-norm initial, final = 19.0612 0.000605939 Force max component initial, final = 18.3342 0.000245147 Final line search alpha, max atom move = 1 0.000245147 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91878 | 0.91878 | 0.91878 | 0.0 | 64.45 Neigh | 0.34128 | 0.34128 | 0.34128 | 0.0 | 23.94 Comm | 0.042743 | 0.042743 | 0.042743 | 0.0 | 3.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.1219 | | | 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: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 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 : 1874398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874398 -3553.6522 -3553.6522 -6629.2304 1485.9375 -302.40992 -21071.219 -3553.6522 0 1874400 -3553.6583 -3553.6583 -3262.8154 -4861.9875 -4645.8274 -280.63139 -3553.6583 0 1874500 -3553.7554 -3553.7554 -504.14549 -710.28869 -1181.6035 379.45569 -3553.7554 0 1874600 -3553.7563 -3553.7563 -9.0940874 7.1332971 -23.073635 -11.341924 -3553.7563 0 1874700 -3553.7563 -3553.7563 -0.23396403 -0.61045972 -3.4654486 3.3740163 -3553.7563 0 1874800 -3553.7563 -3553.7563 -7.0816309 -5.4304735 -8.2640596 -7.5503597 -3553.7563 0 1874900 -3553.7563 -3553.7563 0.00028331039 -0.0039811354 0.014477582 -0.0096465155 -3553.7563 0 1875000 -3553.7563 -3553.7563 0.012814281 0.0057135359 -0.034482759 0.067212067 -3553.7563 0 1875100 -3553.7563 -3553.7563 0.00049969942 0.00043049921 0.00059299414 0.00047560489 -3553.7563 0 1875200 -3553.7563 -3553.7563 -2.674797e-07 2.3371125e-06 -2.7077996e-06 -4.3175192e-07 -3553.7563 0 1875262 -3553.7563 -3553.7563 -1.4735415e-07 -2.9355592e-07 6.823579e-08 -2.167423e-07 -3553.7563 0 Loop time of 3.35665 on 1 procs for 864 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 = -3553.65222574 -3553.75632668 -3553.75632668 Force two-norm initial, final = 23.2464 4.30195e-10 Force max component initial, final = 22.3619 3.11409e-10 Final line search alpha, max atom move = 1 3.11409e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3557 | 2.3557 | 2.3557 | 0.0 | 70.18 Neigh | 0.54321 | 0.54321 | 0.54321 | 0.0 | 16.18 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 4.81 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.03 Other | | 0.2947 | | | 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: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 234 Dangerous builds = 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 : 1875262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875262 -3555.3044 -3555.3044 -7924.0957 1418.6734 -309.17726 -24881.783 -3555.3044 0 1875300 -3555.4431 -3555.4431 -2691.8642 -21.583888 -3570.0569 -4483.9517 -3555.4431 0 1875400 -3555.4514 -3555.4514 -113.20669 182.9591 -176.49752 -346.08165 -3555.4514 0 1875500 -3555.4518 -3555.4518 -82.351685 -4.4792386 -52.182347 -190.39347 -3555.4518 0 1875600 -3555.4518 -3555.4518 -9.0540909 -15.92128 11.545154 -22.786146 -3555.4518 0 1875700 -3555.4518 -3555.4518 -4.7719382 -9.2960411 -1.4417524 -3.5780211 -3555.4518 0 1875800 -3555.4518 -3555.4518 -0.50462592 0.10488603 -0.14829794 -1.4704659 -3555.4518 0 1875900 -3555.4518 -3555.4518 0.09628832 0.1378619 -0.089003068 0.24000613 -3555.4518 0 1876000 -3555.4518 -3555.4518 0.0057912035 0.02459435 -0.02056297 0.013342231 -3555.4518 0 1876100 -3555.4518 -3555.4518 -0.00012511796 0.00073660721 -0.0013530214 0.00024106031 -3555.4518 0 1876145 -3555.4518 -3555.4518 0.00023779959 0.00026287301 0.00022627789 0.00022424786 -3555.4518 0 Loop time of 2.13303 on 1 procs for 883 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 = -3555.30438711 -3555.45182737 -3555.45182737 Force two-norm initial, final = 27.4256 6.54158e-07 Force max component initial, final = 26.3961 2.78735e-07 Final line search alpha, max atom move = 1 2.78735e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 65.47 Neigh | 0.4206 | 0.4206 | 0.4206 | 0.0 | 19.72 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 4.89 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.06 Other | | 0.2102 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 304 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876145 -3557.2549 -3557.2549 -9185.498 1229.5338 -395.22938 -28390.798 -3557.2549 0 1876200 -3557.4448 -3557.4448 -973.73316 -1829.7904 -1898.785 807.37599 -3557.4448 0 1876300 -3557.4507 -3557.4507 -184.6201 275.7145 -545.81757 -283.75723 -3557.4507 0 1876400 -3557.4513 -3557.4513 -17.689339 -38.883306 -13.974749 -0.20996203 -3557.4513 0 1876500 -3557.4513 -3557.4513 -37.881818 -92.856796 -13.956012 -6.8326454 -3557.4513 0 1876595 -3557.4513 -3557.4513 0.021244932 -0.093713293 0.23277102 -0.075322928 -3557.4513 0 Loop time of 1.44864 on 1 procs for 450 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 = -3557.25493718 -3557.45133351 -3557.45133351 Force two-norm initial, final = 31.2827 0.000406658 Force max component initial, final = 30.1055 0.00024672 Final line search alpha, max atom move = 1 0.00024672 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83334 | 0.83334 | 0.83334 | 0.0 | 57.53 Neigh | 0.4691 | 0.4691 | 0.4691 | 0.0 | 32.38 Comm | 0.058376 | 0.058376 | 0.058376 | 0.0 | 4.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.04 Other | | 0.08716 | | | 6.02 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: 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 = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876595 -3559.5026 -3559.5026 -10309.065 876.78813 -137.56638 -31666.417 -3559.5026 0 1876600 -3559.6609 -3559.6609 -13166.286 -8292.7351 -8574.4685 -22631.656 -3559.6609 0 1876700 -3559.7478 -3559.7478 538.54374 -25.674127 771.69053 869.61483 -3559.7478 0 1876800 -3559.7498 -3559.7498 -51.700992 -39.049493 -30.10509 -85.948394 -3559.7498 0 1876900 -3559.7501 -3559.7501 39.428326 71.390072 -29.923703 76.818607 -3559.7501 0 1877000 -3559.7501 -3559.7501 -5.6241586 -18.433811 19.567919 -18.006584 -3559.7501 0 1877100 -3559.7501 -3559.7501 -5.0839965 0.964317 -4.6015213 -11.614785 -3559.7501 0 1877200 -3559.7501 -3559.7501 -0.23428895 0.86947911 0.49475668 -2.0671026 -3559.7501 0 1877300 -3559.7501 -3559.7501 -1.0006106 -0.935787 -1.0106827 -1.0553622 -3559.7501 0 1877400 -3559.7501 -3559.7501 0.056875058 0.092129519 0.040483587 0.038012068 -3559.7501 0 1877500 -3559.7501 -3559.7501 0.00052691306 0.0024917807 -0.00041689227 -0.00049414927 -3559.7501 0 1877600 -3559.7501 -3559.7501 0.0014633631 -0.0035851156 0.008381445 -0.00040624008 -3559.7501 0 1877700 -3559.7501 -3559.7501 -0.00022632038 0.00011484344 -0.00060966581 -0.00018413878 -3559.7501 0 1877750 -3559.7501 -3559.7501 -1.6149329e-06 -2.3126933e-06 -1.6844705e-06 -8.4763475e-07 -3559.7501 0 Loop time of 3.79511 on 1 procs for 1155 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 = -3559.50263563 -3559.7500829 -3559.7500829 Force two-norm initial, final = 34.8694 3.42487e-09 Force max component initial, final = 33.5621 2.44958e-09 Final line search alpha, max atom move = 1 2.44958e-09 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.708 | 2.708 | 2.708 | 0.0 | 71.36 Neigh | 0.57982 | 0.57982 | 0.57982 | 0.0 | 15.28 Comm | 0.18093 | 0.18093 | 0.18093 | 0.0 | 4.77 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.01 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.04 Other | | 0.3243 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 342 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877750 -3562.0175 -3562.0175 -11183.504 271.07652 21.694229 -33843.284 -3562.0175 0 1877800 -3562.2954 -3562.2954 -1256.7174 -1466.3575 -1523.5551 -780.23954 -3562.2954 0 1877900 -3562.3091 -3562.3091 424.43528 599.45346 95.045107 578.80728 -3562.3091 0 1878000 -3562.3098 -3562.3098 55.205374 59.124453 3.3281245 103.16354 -3562.3098 0 1878100 -3562.3099 -3562.3099 -8.700665 22.160584 20.239389 -68.501968 -3562.3099 0 1878200 -3562.3099 -3562.3099 -11.829897 -0.8506354 -14.965158 -19.673899 -3562.3099 0 1878300 -3562.3099 -3562.3099 1.3329521 1.4494796 -0.07358145 2.6229582 -3562.3099 0 1878400 -3562.3099 -3562.3099 0.011485213 0.01386352 0.013424378 0.0071677419 -3562.3099 0 1878500 -3562.3099 -3562.3099 -1.2147006e-05 -5.3730701e-06 -3.1507608e-05 4.3966056e-07 -3562.3099 0 1878600 -3562.3099 -3562.3099 -2.3075475e-07 2.7175418e-07 -1.0695205e-06 1.0550209e-07 -3562.3099 0 1878690 -3562.3099 -3562.3099 -1.1928006e-07 -1.9383507e-07 -1.3850701e-07 -2.5498084e-08 -3562.3099 0 Loop time of 2.68407 on 1 procs for 940 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 = -3562.01747353 -3562.30986225 -3562.30986225 Force two-norm initial, final = 37.2871 4.1902e-10 Force max component initial, final = 35.8495 2.05183e-10 Final line search alpha, max atom move = 1 2.05183e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 62.40 Neigh | 0.7008 | 0.7008 | 0.7008 | 0.0 | 26.11 Comm | 0.093314 | 0.093314 | 0.093314 | 0.0 | 3.48 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.04 Other | | 0.2138 | | | 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: 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 = 346 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878690 -3564.7207 -3564.7207 -11680.009 -776.52375 549.9017 -34813.406 -3564.7207 0 1878700 -3564.9688 -3564.9688 -12187.145 -11943.246 -13402.484 -11215.706 -3564.9688 0 1878800 -3565.0344 -3565.0344 -1449.2309 620.33927 -2209.1448 -2758.8872 -3565.0344 0 1878900 -3565.0374 -3565.0374 189.95543 610.33295 -205.34937 164.88271 -3565.0374 0 1879000 -3565.0375 -3565.0375 52.703379 98.903048 -52.004737 111.21183 -3565.0375 0 1879100 -3565.0376 -3565.0376 0.45749833 0.020213357 3.0049857 -1.6527041 -3565.0376 0 1879200 -3565.0376 -3565.0376 -1.387531 1.5506098 -1.6179454 -4.0952574 -3565.0376 0 1879300 -3565.0376 -3565.0376 -0.04888502 -0.00028092429 0.16418395 -0.31055809 -3565.0376 0 1879400 -3565.0376 -3565.0376 -0.004552627 0.031461732 0.010167522 -0.055287136 -3565.0376 0 1879500 -3565.0376 -3565.0376 -0.00074629177 -0.0040021225 -0.0069365329 0.0086997801 -3565.0376 0 1879587 -3565.0376 -3565.0376 2.7124689e-05 0.00013226942 6.3666681e-05 -0.00011456204 -3565.0376 0 Loop time of 2.52779 on 1 procs for 897 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 = -3564.72069394 -3565.03756635 -3565.03756635 Force two-norm initial, final = 38.4012 3.92601e-07 Force max component initial, final = 36.8556 1.3993e-07 Final line search alpha, max atom move = 1 1.3993e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6793 | 1.6793 | 1.6793 | 0.0 | 66.43 Neigh | 0.60298 | 0.60298 | 0.60298 | 0.0 | 23.85 Comm | 0.076232 | 0.076232 | 0.076232 | 0.0 | 3.02 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.05 Other | | 0.1678 | | | 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: 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 = 327 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879587 -3567.4549 -3567.4549 -11622.113 -2151.166 1174.7121 -33889.885 -3567.4549 0 1879600 -3567.7059 -3567.7059 -6093.5572 -2556.8743 -19751.911 4028.1141 -3567.7059 0 1879700 -3567.7559 -3567.7559 345.30237 1011.6655 -29.11179 53.35345 -3567.7559 0 1879800 -3567.7602 -3567.7602 -128.31693 -179.0821 133.56063 -339.42933 -3567.7602 0 1879900 -3567.7603 -3567.7603 -79.087491 -286.06466 -161.40166 210.20385 -3567.7603 0 1880000 -3567.7603 -3567.7603 -23.708662 -18.671321 -45.416963 -7.0377019 -3567.7603 0 1880081 -3567.7603 -3567.7603 0.91218481 0.88891746 0.98234015 0.86529681 -3567.7603 0 Loop time of 1.11659 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.45490517 -3567.76026406 -3567.76026406 Force two-norm initial, final = 37.4851 0.00272785 Force max component initial, final = 35.8568 0.00103879 Final line search alpha, max atom move = 1 0.00103879 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64609 | 0.64609 | 0.64609 | 0.0 | 57.86 Neigh | 0.33861 | 0.33861 | 0.33861 | 0.0 | 30.33 Comm | 0.048555 | 0.048555 | 0.048555 | 0.0 | 4.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.08263 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880081 -3569.9685 -3569.9685 -10582.58 -3727.6801 2233.5269 -30253.587 -3569.9685 0 1880100 -3570.1772 -3570.1772 -520.41155 100.67022 -1998.1042 336.19927 -3570.1772 0 1880200 -3570.2094 -3570.2094 -945.48646 -3153.0765 1223.9164 -907.29928 -3570.2094 0 1880300 -3570.21 -3570.21 60.690957 96.358467 39.647399 46.067005 -3570.21 0 1880400 -3570.21 -3570.21 9.1852773 13.107823 4.1401738 10.307835 -3570.21 0 1880500 -3570.21 -3570.21 0.13471574 4.4320862 0.71290042 -4.7408394 -3570.21 0 1880600 -3570.21 -3570.21 -0.57612001 0.052151419 -2.3808677 0.60035621 -3570.21 0 1880698 -3570.21 -3570.21 -0.20560657 -0.97574902 0.17600703 0.18292229 -3570.21 0 Loop time of 2.17206 on 1 procs for 617 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 = -3569.96847148 -3570.21000152 -3570.21000152 Force two-norm initial, final = 33.7034 0.00121119 Force max component initial, final = 31.9915 0.00103124 Final line search alpha, max atom move = 1 0.00103124 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 64.06 Neigh | 0.51527 | 0.51527 | 0.51527 | 0.0 | 23.72 Comm | 0.056108 | 0.056108 | 0.056108 | 0.0 | 2.58 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.2083 | | | 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: 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 = 296 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880698 -3571.9149 -3571.9149 -8056.4404 -5244.8155 3600.0732 -22524.579 -3571.9149 0 1880700 -3571.9226 -3571.9226 -3612.7186 -4671.1688 -6416.3562 249.36914 -3571.9226 0 1880800 -3572.0488 -3572.0488 -50.02565 -57.720918 -25.026794 -67.329238 -3572.0488 0 1880900 -3572.0493 -3572.0493 -1.8934804 26.720302 -16.506484 -15.894259 -3572.0493 0 1881000 -3572.0493 -3572.0493 -2.7591608 -9.1795764 -11.07 11.972094 -3572.0493 0 1881100 -3572.0493 -3572.0493 1.5073184 0.36242372 2.1255675 2.0339639 -3572.0493 0 1881200 -3572.0493 -3572.0493 0.45027833 0.29293107 1.1914047 -0.13350079 -3572.0493 0 1881300 -3572.0493 -3572.0493 -0.74351794 -0.85169613 -0.7082532 -0.67060448 -3572.0493 0 1881400 -3572.0493 -3572.0493 0.00054833776 0.0022288128 -0.0065171337 0.0059333343 -3572.0493 0 1881500 -3572.0493 -3572.0493 -0.00023666497 -8.4002318e-05 -0.00037476611 -0.00025122649 -3572.0493 0 1881600 -3572.0493 -3572.0493 -2.3893785e-07 -7.5668969e-07 -1.750775e-07 2.1495364e-07 -3572.0493 0 1881691 -3572.0493 -3572.0493 6.0360315e-08 1.4858282e-07 1.1585236e-07 -8.3354233e-08 -3572.0493 0 Loop time of 2.94631 on 1 procs for 993 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 = -3571.91487301 -3572.04928203 -3572.04928203 Force two-norm initial, final = 25.7857 2.28073e-10 Force max component initial, final = 23.8071 1.56992e-10 Final line search alpha, max atom move = 1 1.56992e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0516 | 2.0516 | 2.0516 | 0.0 | 69.63 Neigh | 0.43832 | 0.43832 | 0.43832 | 0.0 | 14.88 Comm | 0.18351 | 0.18351 | 0.18351 | 0.0 | 6.23 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.04 Other | | 0.2714 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 254 Dangerous builds = 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 : 1881691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881691 -3572.9654 -3572.9654 -4483.7289 -6799.6584 5265.7965 -11917.325 -3572.9654 0 1881700 -3572.9909 -3572.9909 -903.99189 -1529.8274 71.879824 -1254.0281 -3572.9909 0 1881800 -3573.002 -3573.002 -202.68106 -200.88497 -898.04278 490.88456 -3573.002 0 1881900 -3573.0022 -3573.0022 -10.989235 -4.9718247 -12.861062 -15.134817 -3573.0022 0 1882000 -3573.0023 -3573.0023 12.547417 59.496924 18.324508 -40.179181 -3573.0023 0 1882100 -3573.0023 -3573.0023 1.6107622 0.77071039 -0.81933767 4.8809139 -3573.0023 0 1882200 -3573.0023 -3573.0023 -0.75129172 -0.31968642 -1.1597509 -0.77443782 -3573.0023 0 1882300 -3573.0023 -3573.0023 0.19559163 0.057620041 0.33016942 0.19898542 -3573.0023 0 1882400 -3573.0023 -3573.0023 0.0035648199 -0.082104714 0.055438131 0.037361043 -3573.0023 0 1882500 -3573.0023 -3573.0023 0.0028084569 -0.0023324144 -0.004831626 0.015589411 -3573.0023 0 1882600 -3573.0023 -3573.0023 2.9506354e-06 3.9118294e-05 -1.6889321e-05 -1.3377067e-05 -3573.0023 0 1882690 -3573.0023 -3573.0023 1.4429527e-06 -7.4338288e-06 9.0364701e-06 2.7262169e-06 -3573.0023 0 Loop time of 2.34636 on 1 procs for 999 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 = -3572.96538746 -3573.00225459 -3573.00225459 Force two-norm initial, final = 15.9987 1.38617e-08 Force max component initial, final = 12.5916 9.54443e-09 Final line search alpha, max atom move = 1 9.54443e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 69.56 Neigh | 0.33896 | 0.33896 | 0.33896 | 0.0 | 14.45 Comm | 0.12288 | 0.12288 | 0.12288 | 0.0 | 5.24 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.05 Other | | 0.2509 | | | 10.69 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 272 Dangerous builds = 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 : 1882690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882690 -3573.0035 -3573.0035 -387.579 -7459.6652 6739.9674 -443.0392 -3573.0035 0 1882700 -3573.0051 -3573.0051 -8.8527377 -18.187185 -8.9309879 0.55995976 -3573.0051 0 1882800 -3573.0051 -3573.0051 -0.24321985 -0.64905224 -0.093932779 0.013325472 -3573.0051 0 1882900 -3573.0051 -3573.0051 1.0059759 1.0388696 0.72531328 1.2537448 -3573.0051 0 1883000 -3573.0051 -3573.0051 0.042531254 0.071049528 0.044156624 0.01238761 -3573.0051 0 1883076 -3573.0051 -3573.0051 -3.2625132e-05 -2.3429164e-05 -4.3547518e-05 -3.0898714e-05 -3573.0051 0 Loop time of 1.06973 on 1 procs for 386 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 = -3573.0035468 -3573.00508014 -3573.00508014 Force two-norm initial, final = 10.6309 1.62454e-07 Force max component initial, final = 7.88032 4.59934e-08 Final line search alpha, max atom move = 1 4.59934e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82798 | 0.82798 | 0.82798 | 0.0 | 77.40 Neigh | 0.11832 | 0.11832 | 0.11832 | 0.0 | 11.06 Comm | 0.040606 | 0.040606 | 0.040606 | 0.0 | 3.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.08216 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883076 -3572.2067 -3572.2067 3724.5132 -7120.8412 7699.787 10594.594 -3572.2067 0 1883100 -3572.2315 -3572.2315 -3160.5099 -4063.8953 -3120.8359 -2296.7984 -3572.2315 0 1883200 -3572.2344 -3572.2344 -81.503759 -39.354933 -86.023369 -119.13297 -3572.2344 0 1883300 -3572.2344 -3572.2344 -3.4193877 -0.29223949 -8.2736685 -1.6922553 -3572.2344 0 1883400 -3572.2344 -3572.2344 7.8924728 11.359417 14.372639 -2.054638 -3572.2344 0 1883500 -3572.2344 -3572.2344 1.3651703 -1.817076 3.7734163 2.1391707 -3572.2344 0 1883600 -3572.2344 -3572.2344 -0.27986169 -0.41372772 -1.9846945 1.5588371 -3572.2344 0 1883700 -3572.2344 -3572.2344 1.2204521 0.084317825 1.5168924 2.060146 -3572.2344 0 1883800 -3572.2344 -3572.2344 -0.033709319 -0.86534469 0.62677951 0.13743722 -3572.2344 0 1883900 -3572.2344 -3572.2344 -0.097418595 0.010333962 0.25610306 -0.5586928 -3572.2344 0 1884000 -3572.2344 -3572.2344 -0.11703985 -0.12679373 0.075360175 -0.29968598 -3572.2344 0 1884100 -3572.2344 -3572.2344 -0.084920904 -0.24686436 0.079246169 -0.087144525 -3572.2344 0 1884200 -3572.2344 -3572.2344 0.00699074 0.017299995 -0.021701837 0.025374062 -3572.2344 0 1884300 -3572.2344 -3572.2344 -0.0031996486 0.0022334048 0.0020622473 -0.013894598 -3572.2344 0 1884400 -3572.2344 -3572.2344 0.001452943 0.00035526677 0.0017095143 0.0022940478 -3572.2344 0 1884500 -3572.2344 -3572.2344 -3.0355487e-05 -3.5090428e-05 -3.2259105e-05 -2.3716928e-05 -3572.2344 0 1884545 -3572.2344 -3572.2344 -2.7002265e-06 1.8625898e-05 -1.9982631e-05 -6.7439465e-06 -3572.2344 0 Loop time of 3.81644 on 1 procs for 1469 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 = -3572.20668556 -3572.23442462 -3572.23442462 Force two-norm initial, final = 16.1198 3.04986e-08 Force max component initial, final = 11.1919 2.11083e-08 Final line search alpha, max atom move = 1 2.11083e-08 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9853 | 2.9853 | 2.9853 | 0.0 | 78.22 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 6.80 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 4.15 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.01 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.05 Other | | 0.4108 | | | 10.76 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 222 Dangerous builds = 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 : 1884545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884545 -3573.338 -3573.338 -5348.7219 -1069.0609 -471.95506 -14505.15 -3573.338 0 1884600 -3573.389 -3573.389 443.72584 -1384.7008 1102.2 1613.6783 -3573.389 0 1884700 -3573.3913 -3573.3913 -10.632747 147.77045 -463.10914 283.44044 -3573.3913 0 1884800 -3573.3914 -3573.3914 -9.5597996 1.5635754 -15.783369 -14.459605 -3573.3914 0 1884900 -3573.3914 -3573.3914 -9.5782462 -8.349538 2.3622914 -22.747492 -3573.3914 0 1885000 -3573.3914 -3573.3914 11.479861 10.250989 25.942672 -1.7540766 -3573.3914 0 1885100 -3573.3914 -3573.3914 -5.5506052 -0.48001419 -5.5438482 -10.627953 -3573.3914 0 1885200 -3573.3914 -3573.3914 -0.10774033 -0.31592737 0.17009355 -0.17738718 -3573.3914 0 1885300 -3573.3914 -3573.3914 -0.0022234673 -0.007020748 -0.0045646266 0.0049149726 -3573.3914 0 1885400 -3573.3914 -3573.3914 -4.2174496e-07 -1.0907012e-06 1.908746e-07 -3.6540823e-07 -3573.3914 0 1885493 -3573.3914 -3573.3914 -5.5114128e-08 -4.7294948e-08 -3.8154629e-08 -7.9892808e-08 -3573.3914 0 Loop time of 2.34401 on 1 procs for 948 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 = -3573.33803767 -3573.39137735 -3573.39137735 Force two-norm initial, final = 16.0661 1.92506e-10 Force max component initial, final = 15.3251 8.44136e-11 Final line search alpha, max atom move = 1 8.44136e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4842 | 1.4842 | 1.4842 | 0.0 | 63.32 Neigh | 0.6289 | 0.6289 | 0.6289 | 0.0 | 26.83 Comm | 0.077627 | 0.077627 | 0.077627 | 0.0 | 3.31 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.07 Other | | 0.1514 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 347 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885493 -3572.2575 -3572.2575 5197.9467 -7261.5489 8354.5736 14500.815 -3572.2575 0 1885500 -3572.2932 -3572.2932 -1989.0418 -2445.0066 -2059.7953 -1462.3234 -3572.2932 0 1885600 -3572.3078 -3572.3078 37.350519 -384.13417 908.92721 -412.74148 -3572.3078 0 1885700 -3572.3086 -3572.3086 18.233878 -5.8067218 -13.799552 74.307908 -3572.3086 0 1885800 -3572.3086 -3572.3086 -4.7683108 -2.8651389 -11.905978 0.46618401 -3572.3086 0 1885900 -3572.3086 -3572.3086 -1.3360926 3.6349673 -2.5301194 -5.1131255 -3572.3086 0 1886000 -3572.3086 -3572.3086 0.6005182 0.35551138 1.0268774 0.41916583 -3572.3086 0 1886100 -3572.3086 -3572.3086 0.012022129 -0.055142785 0.18209894 -0.090889765 -3572.3086 0 1886200 -3572.3086 -3572.3086 0.082970122 0.98775358 -1.2849305 0.54608726 -3572.3086 0 1886300 -3572.3086 -3572.3086 0.0076052204 0.0044593226 0.013577871 0.004778468 -3572.3086 0 1886400 -3572.3086 -3572.3086 -6.5114399e-05 6.7948743e-05 4.1311778e-05 -0.00030460372 -3572.3086 0 1886500 -3572.3086 -3572.3086 -8.9086813e-06 -2.0190905e-05 -1.3776208e-05 7.2410698e-06 -3572.3086 0 1886600 -3572.3086 -3572.3086 -2.5937907e-06 -1.3988669e-06 -1.1585616e-06 -5.2239436e-06 -3572.3086 0 1886700 -3572.3086 -3572.3086 -3.7881286e-07 8.8556838e-08 -5.3978861e-07 -6.852068e-07 -3572.3086 0 1886721 -3572.3086 -3572.3086 3.7003117e-08 2.5054809e-08 6.9279212e-08 1.6675329e-08 -3572.3086 0 Loop time of 2.48969 on 1 procs for 1228 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 = -3572.25746496 -3572.30861166 -3572.30861166 Force two-norm initial, final = 19.8586 1.12237e-10 Force max component initial, final = 15.3172 7.31817e-11 Final line search alpha, max atom move = 1 7.31817e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7882 | 1.7882 | 1.7882 | 0.0 | 71.82 Neigh | 0.42476 | 0.42476 | 0.42476 | 0.0 | 17.06 Comm | 0.083453 | 0.083453 | 0.083453 | 0.0 | 3.35 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.06 Other | | 0.1915 | | | 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: 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 = 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 : 1886721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886721 -3570.9068 -3570.9068 6760.5082 -6155.3955 7913.0398 18523.88 -3570.9068 0 1886800 -3570.9817 -3570.9817 508.67406 512.79659 -2317.4266 3330.6522 -3570.9817 0 1886900 -3570.9834 -3570.9834 15.485622 4.4593216 21.751679 20.245865 -3570.9834 0 1887000 -3570.9834 -3570.9834 -7.6434478 -1.2311873 0.21149489 -21.910651 -3570.9834 0 1887100 -3570.9834 -3570.9834 -0.13762663 -0.83434445 0.11710542 0.30435915 -3570.9834 0 1887200 -3570.9834 -3570.9834 -0.093553984 -0.54506809 0.0030770005 0.26132914 -3570.9834 0 1887300 -3570.9834 -3570.9834 -0.03076404 0.084887612 -0.054535648 -0.12264408 -3570.9834 0 1887400 -3570.9834 -3570.9834 -0.032186867 -0.095518487 -0.047056073 0.046013958 -3570.9834 0 1887500 -3570.9834 -3570.9834 0.0053378568 0.0040595452 0.018429448 -0.006475423 -3570.9834 0 1887563 -3570.9834 -3570.9834 -4.6492481e-05 -0.00088549251 0.00032298165 0.00042303341 -3570.9834 0 Loop time of 1.57071 on 1 procs for 842 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 = -3570.90677408 -3570.9833994 -3570.9833994 Force two-norm initial, final = 23.0322 1.21343e-06 Force max component initial, final = 19.5706 9.3593e-07 Final line search alpha, max atom move = 1 9.3593e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 68.62 Neigh | 0.2855 | 0.2855 | 0.2855 | 0.0 | 18.18 Comm | 0.062605 | 0.062605 | 0.062605 | 0.0 | 3.99 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.06 Other | | 0.1436 | | | 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: 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 = 252 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887563 -3569.5759 -3569.5759 6805.7623 -5116.2419 6861.1529 18672.376 -3569.5759 0 1887600 -3569.6482 -3569.6482 -792.26917 -2237.7886 -94.078446 -44.940472 -3569.6482 0 1887700 -3569.6529 -3569.6529 -4.9867865 10.096446 -7.3385673 -17.718238 -3569.6529 0 1887800 -3569.6529 -3569.6529 -14.39996 -31.311202 -15.697937 3.8092586 -3569.6529 0 1887900 -3569.6529 -3569.6529 -0.50473281 -0.04038894 -0.54318391 -0.93062557 -3569.6529 0 1888000 -3569.6529 -3569.6529 -0.10895108 -0.08855133 0.0081348108 -0.24643673 -3569.6529 0 1888100 -3569.6529 -3569.6529 -0.050790548 0.02462572 0.062853888 -0.23985125 -3569.6529 0 1888200 -3569.6529 -3569.6529 0.079303692 0.14780947 -0.061641418 0.15174302 -3569.6529 0 1888300 -3569.6529 -3569.6529 0.005470608 0.0077253047 0.0058019385 0.0028845807 -3569.6529 0 1888400 -3569.6529 -3569.6529 1.6804947e-06 5.4848775e-06 8.2384294e-06 -8.6818227e-06 -3569.6529 0 1888500 -3569.6529 -3569.6529 1.6365754e-07 1.0756361e-07 1.3684079e-07 2.4656821e-07 -3569.6529 0 1888533 -3569.6529 -3569.6529 6.5526e-08 2.0803801e-08 1.2018114e-07 5.5593055e-08 -3569.6529 0 Loop time of 2.32162 on 1 procs for 970 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 = -3569.5759053 -3569.65291128 -3569.65291128 Force two-norm initial, final = 22.5147 2.29143e-10 Force max component initial, final = 19.7324 1.27027e-10 Final line search alpha, max atom move = 1 1.27027e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7125 | 1.7125 | 1.7125 | 0.0 | 73.76 Neigh | 0.33418 | 0.33418 | 0.33418 | 0.0 | 14.39 Comm | 0.076914 | 0.076914 | 0.076914 | 0.0 | 3.31 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.1966 | | | 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 209 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888533 -3568.4069 -3568.4069 5962.1727 -4126.8166 5551.5233 16461.811 -3568.4069 0 1888600 -3568.4655 -3568.4655 -361.27327 -270.23976 -314.34151 -499.23853 -3568.4655 0 1888700 -3568.4679 -3568.4679 16.919542 16.397348 14.568486 19.792791 -3568.4679 0 1888800 -3568.4679 -3568.4679 -6.6568891 -29.606682 -2.7072996 12.343314 -3568.4679 0 1888900 -3568.4679 -3568.4679 -0.9831713 0.3885402 -2.6161662 -0.72188794 -3568.4679 0 1889000 -3568.4679 -3568.4679 -3.3259916 -2.299859 -3.6493303 -4.0287855 -3568.4679 0 1889100 -3568.4679 -3568.4679 -0.17706217 -0.07471859 -0.18131025 -0.27515767 -3568.4679 0 1889101 -3568.4679 -3568.4679 0.022343126 0.061480805 0.040576314 -0.035027742 -3568.4679 0 Loop time of 1.29328 on 1 procs for 568 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 = -3568.40694655 -3568.46794093 -3568.46794093 Force two-norm initial, final = 19.6054 0.00010274 Force max component initial, final = 17.4008 6.50094e-05 Final line search alpha, max atom move = 1 6.50094e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77033 | 0.77033 | 0.77033 | 0.0 | 59.56 Neigh | 0.34795 | 0.34795 | 0.34795 | 0.0 | 26.90 Comm | 0.050558 | 0.050558 | 0.050558 | 0.0 | 3.91 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1235 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 274 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 : 1889101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889101 -3567.4784 -3567.4784 4889.4071 -2879.0974 4263.8534 13283.465 -3567.4784 0 1889200 -3567.5173 -3567.5173 -34.670033 -35.098044 -16.509319 -52.402738 -3567.5173 0 1889300 -3567.5178 -3567.5178 27.737753 -22.665602 111.38736 -5.5084959 -3567.5178 0 1889400 -3567.5178 -3567.5178 -3.2435941 -5.6639229 -3.4239212 -0.64293824 -3567.5178 0 1889500 -3567.5178 -3567.5178 -2.0086031 -0.76254357 -4.7249573 -0.53830846 -3567.5178 0 1889600 -3567.5178 -3567.5178 0.29224383 1.01686 0.36360901 -0.50373756 -3567.5178 0 1889678 -3567.5178 -3567.5178 0.221143 0.44815087 -0.24698789 0.46226603 -3567.5178 0 Loop time of 1.27064 on 1 procs for 577 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 = -3567.47839443 -3567.51780004 -3567.51780004 Force two-norm initial, final = 15.6454 0.000874327 Force max component initial, final = 14.0446 0.000488741 Final line search alpha, max atom move = 1 0.000488741 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86739 | 0.86739 | 0.86739 | 0.0 | 68.26 Neigh | 0.25101 | 0.25101 | 0.25101 | 0.0 | 19.75 Comm | 0.061245 | 0.061245 | 0.061245 | 0.0 | 4.82 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.09025 | | | 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: 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 = 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 : 1889678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889678 -3566.829 -3566.829 3328.6845 -2116.687 2817.0977 9285.6429 -3566.829 0 1889700 -3566.8463 -3566.8463 -1328.6011 507.41021 -972.04681 -3521.1668 -3566.8463 0 1889800 -3566.8484 -3566.8484 -112.22947 119.06078 -181.22736 -274.52183 -3566.8484 0 1889900 -3566.8485 -3566.8485 41.817429 25.992356 48.418293 51.041638 -3566.8485 0 1890000 -3566.8485 -3566.8485 -0.51086962 -1.6632131 0.2537035 -0.12309927 -3566.8485 0 1890100 -3566.8485 -3566.8485 1.33114 1.2046441 0.62335912 2.1654167 -3566.8485 0 1890200 -3566.8485 -3566.8485 -0.86870859 -0.73379948 -0.8513583 -1.020968 -3566.8485 0 1890300 -3566.8485 -3566.8485 -0.13601821 -0.086019865 -0.14095743 -0.18107733 -3566.8485 0 1890400 -3566.8485 -3566.8485 -0.010716936 -0.19670454 -0.074246793 0.23880053 -3566.8485 0 1890500 -3566.8485 -3566.8485 -0.00010004715 0.001291975 -0.00016730442 -0.001424812 -3566.8485 0 1890600 -3566.8485 -3566.8485 -2.8283408e-05 3.3623474e-06 -4.2316602e-05 -4.5895969e-05 -3566.8485 0 1890700 -3566.8485 -3566.8485 -1.3466851e-07 -6.0567992e-07 5.7287874e-08 1.443865e-07 -3566.8485 0 1890762 -3566.8485 -3566.8485 3.9690354e-09 -9.6049033e-09 2.5411365e-08 -3.8993555e-09 -3566.8485 0 Loop time of 2.14089 on 1 procs for 1084 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 = -3566.82896833 -3566.84847778 -3566.84847778 Force two-norm initial, final = 10.9114 6.26285e-11 Force max component initial, final = 9.8196 2.68758e-11 Final line search alpha, max atom move = 1 2.68758e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5891 | 1.5891 | 1.5891 | 0.0 | 74.22 Neigh | 0.26431 | 0.26431 | 0.26431 | 0.0 | 12.35 Comm | 0.089916 | 0.089916 | 0.089916 | 0.0 | 4.20 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.02 Modify | 0.016938 | 0.016938 | 0.016938 | 0.0 | 0.79 Other | | 0.1803 | | | 8.42 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 1890762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890762 -3566.4779 -3566.4779 1797.1657 -1145.0586 1483.3459 5053.2098 -3566.4779 0 1890800 -3566.4834 -3566.4834 -290.2948 337.57956 -524.7083 -683.75567 -3566.4834 0 1890900 -3566.4838 -3566.4838 -8.768943 2.433895 -17.607722 -11.133002 -3566.4838 0 1891000 -3566.4838 -3566.4838 -2.140762 -8.869212 -10.139025 12.585951 -3566.4838 0 1891100 -3566.4838 -3566.4838 4.0103224 1.375621 11.014359 -0.35901321 -3566.4838 0 1891200 -3566.4838 -3566.4838 0.12592206 0.13286059 -0.014175086 0.25908068 -3566.4838 0 1891300 -3566.4838 -3566.4838 -0.00094458341 0.010219687 -0.016600308 0.0035468704 -3566.4838 0 1891400 -3566.4838 -3566.4838 -9.8092295e-05 -0.00015568264 -1.0961495e-05 -0.00012763275 -3566.4838 0 1891500 -3566.4838 -3566.4838 8.6029165e-06 5.5720184e-06 9.7696363e-06 1.0467095e-05 -3566.4838 0 1891580 -3566.4838 -3566.4838 1.3993408e-07 1.4641061e-07 8.1161356e-08 1.9223028e-07 -3566.4838 0 Loop time of 1.72394 on 1 procs for 818 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 = -3566.47790744 -3566.48376364 -3566.48376364 Force two-norm initial, final = 5.92234 2.74484e-10 Force max component initial, final = 5.34451 2.0331e-10 Final line search alpha, max atom move = 1 2.0331e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3155 | 1.3155 | 1.3155 | 0.0 | 76.31 Neigh | 0.18781 | 0.18781 | 0.18781 | 0.0 | 10.89 Comm | 0.06906 | 0.06906 | 0.06906 | 0.0 | 4.01 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.07 Other | | 0.1502 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 1891580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891580 -3566.4318 -3566.4318 408.21896 -110.21902 435.79398 899.08191 -3566.4318 0 1891600 -3566.4319 -3566.4319 -138.30579 -162.29081 -27.17605 -225.45051 -3566.4319 0 1891700 -3566.4319 -3566.4319 -45.027504 -39.532846 -71.061419 -24.488248 -3566.4319 0 1891800 -3566.4319 -3566.4319 0.055330316 -0.072706882 0.025381382 0.21331645 -3566.4319 0 1891900 -3566.4319 -3566.4319 0.039085526 0.025574445 0.033464122 0.05821801 -3566.4319 0 1892000 -3566.4319 -3566.4319 0.0077372077 0.0061683445 0.0092929136 0.0077503652 -3566.4319 0 1892082 -3566.4319 -3566.4319 6.4516352e-08 4.9016875e-07 8.1053683e-07 -1.1071565e-06 -3566.4319 0 Loop time of 0.945334 on 1 procs for 502 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 = -3566.43175146 -3566.43190926 -3566.43190926 Force two-norm initial, final = 1.09249 1.62106e-09 Force max component initial, final = 0.950983 1.17107e-09 Final line search alpha, max atom move = 1 1.17107e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72391 | 0.72391 | 0.72391 | 0.0 | 76.58 Neigh | 0.083817 | 0.083817 | 0.083817 | 0.0 | 8.87 Comm | 0.043506 | 0.043506 | 0.043506 | 0.0 | 4.60 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.09345 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 1892082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892082 -3566.6915 -3566.6915 -1389.3031 544.53144 -1083.233 -3629.2078 -3566.6915 0 1892100 -3566.694 -3566.694 78.443823 -55.419441 172.52429 118.22662 -3566.694 0 1892200 -3566.6944 -3566.6944 -63.835764 -65.590516 -0.90360326 -125.01317 -3566.6944 0 1892300 -3566.6945 -3566.6945 1.545185 2.682868 11.547102 -9.5944146 -3566.6945 0 1892400 -3566.6945 -3566.6945 2.5100555 0.69272658 3.365878 3.471562 -3566.6945 0 1892500 -3566.6945 -3566.6945 -0.2987181 -0.30830096 -0.29600373 -0.2918496 -3566.6945 0 1892600 -3566.6945 -3566.6945 0.081057106 0.044147564 0.12085653 0.078167226 -3566.6945 0 1892700 -3566.6945 -3566.6945 -0.00021621294 4.768527e-05 0.00055585138 -0.0012521755 -3566.6945 0 1892800 -3566.6945 -3566.6945 3.2530223e-05 -0.00051244997 -0.00041797598 0.0010280166 -3566.6945 0 1892900 -3566.6945 -3566.6945 -6.3408652e-07 1.7887842e-06 -4.136519e-06 4.4547524e-07 -3566.6945 0 1892929 -3566.6945 -3566.6945 -2.7895914e-07 -3.6302265e-07 -3.247395e-07 -1.4911527e-07 -3566.6945 0 Loop time of 1.64365 on 1 procs for 847 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 = -3566.69154133 -3566.6944575 -3566.6944575 Force two-norm initial, final = 4.19373 6.09992e-10 Force max component initial, final = 3.83877 3.83959e-10 Final line search alpha, max atom move = 1 3.83959e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 74.82 Neigh | 0.17207 | 0.17207 | 0.17207 | 0.0 | 10.47 Comm | 0.066932 | 0.066932 | 0.066932 | 0.0 | 4.07 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.1737 | | | 10.57 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: 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 = 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 : 1892929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892929 -3567.2529 -3567.2529 -2650.9749 1767.2656 -2225.6145 -7494.5757 -3567.2529 0 1893000 -3567.266 -3567.266 19.305995 -10.448852 57.068132 11.298706 -3567.266 0 1893100 -3567.2663 -3567.2663 -4.7916004 -6.2512648 -12.810814 4.6872775 -3567.2663 0 1893200 -3567.2663 -3567.2663 -0.10877807 -2.0574782 0.44365112 1.2874929 -3567.2663 0 1893300 -3567.2663 -3567.2663 0.60479446 0.92256165 0.33054159 0.56128013 -3567.2663 0 1893400 -3567.2663 -3567.2663 0.22057742 1.6272717 1.0816607 -2.0472001 -3567.2663 0 1893500 -3567.2663 -3567.2663 0.078326977 0.010604833 0.23500186 -0.010625766 -3567.2663 0 1893600 -3567.2663 -3567.2663 0.054306223 0.052868567 0.068693183 0.041356919 -3567.2663 0 1893700 -3567.2663 -3567.2663 -0.0060016883 -0.0091271684 -0.0069735823 -0.0019043141 -3567.2663 0 1893800 -3567.2663 -3567.2663 1.570685e-05 -2.0302912e-05 9.8150133e-06 5.7608448e-05 -3567.2663 0 1893900 -3567.2663 -3567.2663 -3.0717999e-07 -2.8486402e-07 -2.8106262e-07 -3.5561334e-07 -3567.2663 0 1894000 -3567.2663 -3567.2663 -2.3123117e-07 2.3150624e-07 -2.5349825e-07 -6.7170152e-07 -3567.2663 0 1894014 -3567.2663 -3567.2663 -1.7188673e-07 -4.0115316e-07 3.7559724e-08 -1.5206675e-07 -3567.2663 0 Loop time of 2.04917 on 1 procs for 1085 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 = -3567.25290813 -3567.2662959 -3567.2662959 Force two-norm initial, final = 8.80065 4.63068e-10 Force max component initial, final = 7.92688 4.2423e-10 Final line search alpha, max atom move = 1 4.2423e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5414 | 1.5414 | 1.5414 | 0.0 | 75.22 Neigh | 0.23068 | 0.23068 | 0.23068 | 0.0 | 11.26 Comm | 0.083342 | 0.083342 | 0.083342 | 0.0 | 4.07 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.06 Other | | 0.1923 | | | 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: 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 = 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 : 1894014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894014 -3568.0994 -3568.0994 -3973.0967 2622.0046 -3420.4601 -11120.835 -3568.0994 0 1894100 -3568.129 -3568.129 -72.695178 -114.67968 -103.71002 0.30416472 -3568.129 0 1894200 -3568.1296 -3568.1296 -58.322381 -97.421345 -39.077045 -38.468754 -3568.1296 0 1894300 -3568.1296 -3568.1296 -2.7840505 -9.7436573 17.10804 -15.716534 -3568.1296 0 1894400 -3568.1296 -3568.1296 -23.120161 8.2176216 -63.456934 -14.121172 -3568.1296 0 1894500 -3568.1296 -3568.1296 -2.8064194 0.90502751 0.30264129 -9.626927 -3568.1296 0 1894600 -3568.1296 -3568.1296 -0.065171942 -0.030577172 0.14884511 -0.31378376 -3568.1296 0 1894700 -3568.1296 -3568.1296 0.20872035 0.023050202 0.2191488 0.38396204 -3568.1296 0 1894800 -3568.1296 -3568.1296 -0.021393151 0.028546946 -0.21205865 0.11933225 -3568.1296 0 1894900 -3568.1296 -3568.1296 0.0012500625 0.0011308174 0.0027514452 -0.00013207511 -3568.1296 0 1895000 -3568.1296 -3568.1296 8.2513918e-05 0.0001967735 5.0546081e-05 2.2217027e-07 -3568.1296 0 1895081 -3568.1296 -3568.1296 -3.3094238e-07 -3.8814796e-07 -1.553328e-07 -4.4934638e-07 -3568.1296 0 Loop time of 2.49394 on 1 procs for 1067 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 = -3568.09942691 -3568.1296345 -3568.1296345 Force two-norm initial, final = 13.0978 9.27374e-09 Force max component initial, final = 11.761 1.78591e-09 Final line search alpha, max atom move = 1 1.78591e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9099 | 1.9099 | 1.9099 | 0.0 | 76.58 Neigh | 0.29891 | 0.29891 | 0.29891 | 0.0 | 11.99 Comm | 0.073142 | 0.073142 | 0.073142 | 0.0 | 2.93 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 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: 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 = 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 : 1895081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895081 -3569.1966 -3569.1966 -5215.035 3310.3514 -4637.7191 -14317.737 -3569.1966 0 1895100 -3569.2399 -3569.2399 -518.73102 -670.0791 -459.05025 -427.0637 -3569.2399 0 1895200 -3569.2469 -3569.2469 -44.436177 3.9028599 -0.2660821 -136.94531 -3569.2469 0 1895300 -3569.2471 -3569.2471 -19.751521 13.640626 -38.86564 -34.029549 -3569.2471 0 1895400 -3569.2471 -3569.2471 -3.1506684 -12.968503 9.1710527 -5.6545552 -3569.2471 0 1895500 -3569.2471 -3569.2471 -1.6237348 -2.1909924 0.086898546 -2.7671104 -3569.2471 0 1895600 -3569.2471 -3569.2471 -1.4040039 -4.5093495 1.1981554 -0.90081745 -3569.2471 0 1895700 -3569.2471 -3569.2471 -0.11881894 -0.25676148 0.062279534 -0.16197487 -3569.2471 0 1895772 -3569.2471 -3569.2471 -0.070029679 -0.15895022 -0.0090359054 -0.042102917 -3569.2471 0 Loop time of 1.88016 on 1 procs for 691 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 = -3569.19655238 -3569.24712242 -3569.24712242 Force two-norm initial, final = 16.9112 0.000176898 Force max component initial, final = 15.1393 0.000168019 Final line search alpha, max atom move = 1 0.000168019 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 64.38 Neigh | 0.38801 | 0.38801 | 0.38801 | 0.0 | 20.64 Comm | 0.095781 | 0.095781 | 0.095781 | 0.0 | 5.09 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.05 Other | | 0.1848 | | | 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: 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 = 258 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895772 -3570.4805 -3570.4805 -5780.0407 4341.3455 -5660.6692 -16020.798 -3570.4805 0 1895800 -3570.541 -3570.541 454.04694 451.08835 481.85981 429.19264 -3570.541 0 1895900 -3570.548 -3570.548 191.46413 -251.34696 108.26084 717.47852 -3570.548 0 1896000 -3570.5481 -3570.5481 14.614711 -65.708632 38.706731 70.846036 -3570.5481 0 1896100 -3570.5481 -3570.5481 -2.519125 -10.822877 5.4218551 -2.156353 -3570.5481 0 1896200 -3570.5481 -3570.5481 0.46058976 -1.0390212 0.78828143 1.6325091 -3570.5481 0 1896300 -3570.5481 -3570.5481 0.8943779 0.98470875 0.79725773 0.90116722 -3570.5481 0 1896400 -3570.5481 -3570.5481 0.042766813 0.38413421 -0.56861981 0.31278603 -3570.5481 0 1896500 -3570.5481 -3570.5481 -0.00043602354 0.021755759 0.0072912659 -0.030355095 -3570.5481 0 1896600 -3570.5481 -3570.5481 2.2617576e-07 3.6965713e-07 7.1413841e-07 -4.0526826e-07 -3570.5481 0 1896678 -3570.5481 -3570.5481 -1.4844728e-07 -1.4714716e-07 -1.6597895e-07 -1.3221573e-07 -3570.5481 0 Loop time of 1.69055 on 1 procs for 906 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 = -3570.48048499 -3570.54811198 -3570.54811198 Force two-norm initial, final = 19.259 3.28373e-10 Force max component initial, final = 16.9362 1.7543e-10 Final line search alpha, max atom move = 1 1.7543e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2436 | 1.2436 | 1.2436 | 0.0 | 73.56 Neigh | 0.24459 | 0.24459 | 0.24459 | 0.0 | 14.47 Comm | 0.062099 | 0.062099 | 0.062099 | 0.0 | 3.67 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.07 Other | | 0.1389 | | | 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: 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 = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896678 -3571.8337 -3571.8337 -6103.6885 5261.5033 -6755.765 -16816.804 -3571.8337 0 1896700 -3571.9001 -3571.9001 -926.61695 -868.74972 326.85099 -2237.9521 -3571.9001 0 1896800 -3571.9067 -3571.9067 646.66218 814.04975 420.55014 705.38664 -3571.9067 0 1896900 -3571.9071 -3571.9071 65.575547 138.69432 31.784423 26.247895 -3571.9071 0 1897000 -3571.9071 -3571.9071 -6.7796155 -15.368403 -4.227547 -0.74289609 -3571.9071 0 1897100 -3571.9071 -3571.9071 -2.0485322 4.7803519 2.0605686 -12.986517 -3571.9071 0 1897200 -3571.9071 -3571.9071 -0.20021587 -0.66027694 0.54940381 -0.48977449 -3571.9071 0 1897300 -3571.9071 -3571.9071 -0.28120414 -0.27728956 -0.33424796 -0.23207491 -3571.9071 0 1897400 -3571.9071 -3571.9071 -0.0033173864 0.050433881 -0.041414582 -0.018971459 -3571.9071 0 1897500 -3571.9071 -3571.9071 6.3066597e-05 -0.00067218024 0.00065298681 0.00020839322 -3571.9071 0 1897591 -3571.9071 -3571.9071 -7.3670915e-06 -7.3817878e-05 -0.0001239849 0.0001757015 -3571.9071 0 Loop time of 1.92031 on 1 procs for 913 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 = -3571.83371224 -3571.90712562 -3571.90712562 Force two-norm initial, final = 20.6709 2.42891e-07 Force max component initial, final = 17.7732 1.85705e-07 Final line search alpha, max atom move = 1 1.85705e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2665 | 1.2665 | 1.2665 | 0.0 | 65.95 Neigh | 0.39821 | 0.39821 | 0.39821 | 0.0 | 20.74 Comm | 0.071398 | 0.071398 | 0.071398 | 0.0 | 3.72 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.06 Other | | 0.1828 | | | 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: 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 = 330 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897591 -3573.0584 -3573.0584 -5377.4675 6343.2539 -7536.9339 -14938.723 -3573.0584 0 1897600 -3573.0991 -3573.0991 -3034.3822 -857.42127 -4577.8907 -3667.8346 -3573.0991 0 1897700 -3573.117 -3573.117 -449.22583 75.749951 -1697.05 273.62252 -3573.117 0 1897800 -3573.1173 -3573.1173 25.801859 12.913679 21.218242 43.273655 -3573.1173 0 1897900 -3573.1173 -3573.1173 -7.9266127 -2.9902077 -12.539058 -8.250572 -3573.1173 0 1898000 -3573.1173 -3573.1173 0.56867434 -0.094900004 1.2123434 0.58857968 -3573.1173 0 1898100 -3573.1173 -3573.1173 0.0053031899 0.0025661202 0.010262558 0.0030808917 -3573.1173 0 1898123 -3573.1173 -3573.1173 -0.0001108899 -0.00010730454 -0.00038112977 0.00015576459 -3573.1173 0 Loop time of 1.48589 on 1 procs for 532 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 = -3573.05838538 -3573.11727623 -3573.11727623 Force two-norm initial, final = 19.5223 2.82222e-06 Force max component initial, final = 15.7842 5.45604e-07 Final line search alpha, max atom move = 1 5.45604e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 67.65 Neigh | 0.28042 | 0.28042 | 0.28042 | 0.0 | 18.87 Comm | 0.073641 | 0.073641 | 0.073641 | 0.0 | 4.96 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.1258 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1898123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898123 -3573.863 -3573.863 -3456.3565 7233.5454 -7925.9941 -9676.6208 -3573.863 0 1898200 -3573.8883 -3573.8883 49.272768 57.245963 55.426435 35.145906 -3573.8883 0 1898300 -3573.8888 -3573.8888 -15.979104 -44.188204 49.345769 -53.094876 -3573.8888 0 1898400 -3573.8888 -3573.8888 -11.749096 0.13011595 -29.156737 -6.2206653 -3573.8888 0 1898500 -3573.8888 -3573.8888 0.364137 0.014413223 0.29183136 0.78616643 -3573.8888 0 1898600 -3573.8888 -3573.8888 0.55329294 0.42327358 0.4178285 0.81877675 -3573.8888 0 1898689 -3573.8888 -3573.8888 -0.2081353 -0.29979582 -0.38043437 0.055824305 -3573.8888 0 Loop time of 1.29353 on 1 procs for 566 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 = -3573.86296369 -3573.88878958 -3573.88878958 Force two-norm initial, final = 15.5901 0.000538305 Force max component initial, final = 10.2221 0.000401904 Final line search alpha, max atom move = 1 0.000401904 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87115 | 0.87115 | 0.87115 | 0.0 | 67.35 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 18.54 Comm | 0.046181 | 0.046181 | 0.046181 | 0.0 | 3.57 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.1355 | | | 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: 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 = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898689 -3573.906 -3573.906 5.6084344 8037.3915 -7628.1429 -392.42332 -3573.906 0 1898700 -3573.9079 -3573.9079 -146.44958 -77.751258 -235.42923 -126.16824 -3573.9079 0 1898800 -3573.9079 -3573.9079 -0.91008387 -2.8778879 20.405774 -20.258138 -3573.9079 0 1898900 -3573.9079 -3573.9079 -0.63176558 -4.9218659 -1.2112648 4.237834 -3573.9079 0 1899000 -3573.9079 -3573.9079 -0.055574616 -0.31647758 0.39763307 -0.24787933 -3573.9079 0 1899100 -3573.9079 -3573.9079 -0.0065247326 -0.0028613682 -0.0044032117 -0.012309618 -3573.9079 0 1899200 -3573.9079 -3573.9079 6.0041212e-05 0.0020012912 -0.0010891529 -0.0007320147 -3573.9079 0 1899300 -3573.9079 -3573.9079 3.6361873e-07 1.960125e-07 3.4651516e-06 -2.5703079e-06 -3573.9079 0 1899400 -3573.9079 -3573.9079 -4.5048666e-07 -5.6116824e-07 2.3868311e-08 -8.1416004e-07 -3573.9079 0 1899408 -3573.9079 -3573.9079 -3.699904e-07 -6.8811671e-07 -8.0481223e-08 -3.4137326e-07 -3573.9079 0 Loop time of 1.42669 on 1 procs for 719 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 = -3573.90599997 -3573.90790514 -3573.90790514 Force two-norm initial, final = 11.7121 8.56126e-10 Force max component initial, final = 8.4893 7.2664e-10 Final line search alpha, max atom move = 1 7.2664e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 77.13 Neigh | 0.13694 | 0.13694 | 0.13694 | 0.0 | 9.60 Comm | 0.061732 | 0.061732 | 0.061732 | 0.0 | 4.33 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.06 Other | | 0.1261 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 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 : 1899408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899408 -3572.9348 -3572.9348 4553.1141 8082.1589 -6665.9765 12243.16 -3572.9348 0 1899500 -3572.9713 -3572.9713 82.345337 73.616493 111.39132 62.028195 -3572.9713 0 1899600 -3572.9717 -3572.9717 1.4140812 -1.1482109 13.871519 -8.4810646 -3572.9717 0 1899700 -3572.9717 -3572.9717 -8.6716232 -15.422325 14.098487 -24.691032 -3572.9717 0 1899800 -3572.9717 -3572.9717 1.0235422 2.6156761 0.64505877 -0.19010841 -3572.9717 0 1899900 -3572.9717 -3572.9717 -2.1003807 -3.0563884 -3.3774018 0.13264811 -3572.9717 0 1900000 -3572.9717 -3572.9717 -0.046138314 -0.052408946 -0.31880546 0.23279946 -3572.9717 0 1900100 -3572.9717 -3572.9717 -0.35039517 -0.28178545 0.041129183 -0.81052923 -3572.9717 0 1900200 -3572.9717 -3572.9717 0.023561639 -0.2057316 0.046257764 0.23015875 -3572.9717 0 1900300 -3572.9717 -3572.9717 -0.081182059 0.12577825 -0.090723749 -0.27860068 -3572.9717 0 1900400 -3572.9717 -3572.9717 0.008385836 -0.0035293417 0.0012855173 0.027401332 -3572.9717 0 1900500 -3572.9717 -3572.9717 -8.5786731e-05 9.8494049e-05 -0.00026039278 -9.546146e-05 -3572.9717 0 1900600 -3572.9717 -3572.9717 1.0041899e-07 -7.8692006e-08 1.6143391e-07 2.1851506e-07 -3572.9717 0 1900632 -3572.9717 -3572.9717 4.7702571e-08 2.6560645e-07 2.3077301e-07 -3.5327174e-07 -3572.9717 0 Loop time of 2.39205 on 1 procs for 1224 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 = -3572.93476037 -3572.97173358 -3572.97173358 Force two-norm initial, final = 17.4903 7.35171e-10 Force max component initial, final = 12.9315 3.73117e-10 Final line search alpha, max atom move = 1 3.73117e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8357 | 1.8357 | 1.8357 | 0.0 | 76.74 Neigh | 0.24865 | 0.24865 | 0.24865 | 0.0 | 10.39 Comm | 0.089978 | 0.089978 | 0.089978 | 0.0 | 3.76 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.06 Other | | 0.216 | | | 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: 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 = 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 : 1900632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900632 -3570.9717 -3570.9717 9296.789 7299.6081 -5127.4725 25718.232 -3570.9717 0 1900700 -3571.1177 -3571.1177 335.20614 1035.5965 -185.72331 155.74523 -3571.1177 0 1900800 -3571.1202 -3571.1202 7.0248195 25.52231 111.87396 -116.32181 -3571.1202 0 1900900 -3571.1202 -3571.1202 -43.520922 -173.07897 6.5194848 35.996724 -3571.1202 0 1901000 -3571.1202 -3571.1202 -9.6361376 -2.1730096 -13.398897 -13.336506 -3571.1202 0 1901100 -3571.1202 -3571.1202 0.17297854 0.53683729 -1.0622352 1.0443336 -3571.1202 0 1901200 -3571.1202 -3571.1202 0.015243884 0.056403898 -0.060714317 0.050042071 -3571.1202 0 1901300 -3571.1202 -3571.1202 0.021760296 0.039082108 0.01049561 0.01570317 -3571.1202 0 1901400 -3571.1202 -3571.1202 4.7275041e-05 4.7432263e-05 4.2793696e-05 5.1599163e-05 -3571.1202 0 1901461 -3571.1202 -3571.1202 -3.5248457e-07 2.805811e-06 -2.6043493e-06 -1.2589154e-06 -3571.1202 0 Loop time of 1.93385 on 1 procs for 829 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 = -3570.97167131 -3571.12022983 -3571.12022983 Force two-norm initial, final = 29.9655 4.368e-09 Force max component initial, final = 27.1689 2.96497e-09 Final line search alpha, max atom move = 1 2.96497e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 67.58 Neigh | 0.37729 | 0.37729 | 0.37729 | 0.0 | 19.51 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 5.27 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.05 Other | | 0.1464 | | | 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: 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 = 287 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 : 1901461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901461 -3568.3324 -3568.3324 13016.752 5753.7983 -3441.9848 36738.443 -3568.3324 0 1901500 -3568.5971 -3568.5971 1626.8525 4246.8262 -3217.5544 3851.2855 -3568.5971 0 1901600 -3568.6151 -3568.6151 -94.56665 74.572014 64.241738 -422.5137 -3568.6151 0 1901700 -3568.6159 -3568.6159 12.663421 6.0233005 -3.7871153 35.754077 -3568.6159 0 1901800 -3568.616 -3568.616 2.600948 0.26445934 2.3465912 5.1917934 -3568.616 0 1901900 -3568.616 -3568.616 -4.9739669 -3.1585985 -6.6782646 -5.0850377 -3568.616 0 1902000 -3568.616 -3568.616 0.47017035 1.6797083 0.79820074 -1.067398 -3568.616 0 1902100 -3568.616 -3568.616 -0.67191207 -0.31347986 -1.0009459 -0.7013105 -3568.616 0 1902200 -3568.616 -3568.616 -0.42107914 -0.37630231 -0.55223966 -0.33469547 -3568.616 0 1902300 -3568.616 -3568.616 -0.013516806 -0.01955345 -0.014352009 -0.0066449596 -3568.616 0 1902400 -3568.616 -3568.616 -2.7150944e-06 -2.948303e-06 -2.0722784e-06 -3.1247017e-06 -3568.616 0 1902446 -3568.616 -3568.616 -3.3374207e-06 -1.8867173e-05 -8.1886001e-07 9.6737706e-06 -3568.616 0 Loop time of 2.14176 on 1 procs for 985 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 = -3568.3324477 -3568.61597554 -3568.61597554 Force two-norm initial, final = 41.2223 2.25626e-08 Force max component initial, final = 38.8239 1.99488e-08 Final line search alpha, max atom move = 1 1.99488e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4942 | 1.4942 | 1.4942 | 0.0 | 69.77 Neigh | 0.39814 | 0.39814 | 0.39814 | 0.0 | 18.59 Comm | 0.075466 | 0.075466 | 0.075466 | 0.0 | 3.52 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.05 Other | | 0.1725 | | | 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: 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 = 326 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902446 -3565.4271 -3565.4271 15054.005 3820.3903 -2034.4717 43376.096 -3565.4271 0 1902500 -3565.791 -3565.791 1657.6675 2421.1651 -1933.5561 4485.3936 -3565.791 0 1902600 -3565.8017 -3565.8017 -261.01811 -698.4943 -379.63512 295.07508 -3565.8017 0 1902700 -3565.802 -3565.802 2.1088789 -10.884559 -115.08181 132.293 -3565.802 0 1902800 -3565.802 -3565.802 11.455898 14.024806 6.7093602 13.633527 -3565.802 0 1902900 -3565.8021 -3565.8021 8.5074061 19.419971 9.0044106 -2.9021634 -3565.8021 0 1903000 -3565.8021 -3565.8021 1.3287228 1.0825804 2.9639201 -0.060332176 -3565.8021 0 1903100 -3565.8021 -3565.8021 -1.0431445 -0.51781509 -2.2323666 -0.37925198 -3565.8021 0 1903200 -3565.8021 -3565.8021 0.00129668 -0.012695209 0.036133729 -0.01954848 -3565.8021 0 1903300 -3565.8021 -3565.8021 1.299099e-05 -0.0093899539 -0.00024144065 0.0096703676 -3565.8021 0 1903358 -3565.8021 -3565.8021 8.3947585e-05 -0.0010152832 0.00040060609 0.00086651989 -3565.8021 0 Loop time of 1.94904 on 1 procs for 912 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 = -3565.42710032 -3565.80205744 -3565.80205744 Force two-norm initial, final = 48.1174 1.47897e-06 Force max component initial, final = 45.8604 1.07415e-06 Final line search alpha, max atom move = 1 1.07415e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 67.87 Neigh | 0.35321 | 0.35321 | 0.35321 | 0.0 | 18.12 Comm | 0.083241 | 0.083241 | 0.083241 | 0.0 | 4.27 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.06 Other | | 0.1885 | | | 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: 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 = 296 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 : 1903358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903358 -3562.5633 -3562.5633 15312.198 1670.7525 -1034.4024 45300.245 -3562.5633 0 1903400 -3562.9461 -3562.9461 -303.38242 740.06737 -2485.0436 834.82896 -3562.9461 0 1903500 -3562.9611 -3562.9611 -0.402729 -0.85955721 -25.229916 24.881286 -3562.9611 0 1903600 -3562.9612 -3562.9612 -83.633097 -196.70161 74.303583 -128.50126 -3562.9612 0 1903700 -3562.9612 -3562.9612 -12.760771 -21.747446 -7.2119506 -9.3229173 -3562.9612 0 1903800 -3562.9612 -3562.9612 49.520734 16.194384 57.91899 74.448827 -3562.9612 0 1903900 -3562.9612 -3562.9612 -0.45308474 -1.7519795 2.3286668 -1.9359415 -3562.9612 0 1904000 -3562.9612 -3562.9612 -0.33466289 -0.9137969 0.17017295 -0.26036472 -3562.9612 0 1904100 -3562.9612 -3562.9612 -0.045031464 -0.026033176 -0.071033698 -0.038027519 -3562.9612 0 1904135 -3562.9612 -3562.9612 -0.12179243 -0.016578545 -0.22888362 -0.11991513 -3562.9612 0 Loop time of 2.02452 on 1 procs for 777 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 = -3562.5632902 -3562.96124914 -3562.96124914 Force two-norm initial, final = 50.0379 0.000277239 Force max component initial, final = 47.922 0.000242266 Final line search alpha, max atom move = 1 0.000242266 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 68.67 Neigh | 0.42175 | 0.42175 | 0.42175 | 0.0 | 20.83 Comm | 0.076704 | 0.076704 | 0.076704 | 0.0 | 3.79 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.05 Other | | 0.1346 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 1904135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904135 -3559.9132 -3559.9132 14621.514 142.0759 -358.32338 44080.788 -3559.9132 0 1904200 -3560.2725 -3560.2725 -1848.2677 1120.9872 -4020.5536 -2645.2367 -3560.2725 0 1904300 -3560.2826 -3560.2826 -34.458182 -8.9892692 -53.802443 -40.582833 -3560.2826 0 1904400 -3560.2826 -3560.2826 -11.183315 -19.996059 5.3837038 -18.93759 -3560.2826 0 1904500 -3560.2827 -3560.2827 -8.9214599 -3.0016677 -8.0462976 -15.716415 -3560.2827 0 1904600 -3560.2827 -3560.2827 -1.417877 -1.9844583 -1.0228948 -1.2462777 -3560.2827 0 1904700 -3560.2827 -3560.2827 -0.33466555 -0.37802165 2.7876723 -3.4136473 -3560.2827 0 1904800 -3560.2827 -3560.2827 0.5544275 0.23605507 1.1839263 0.24330109 -3560.2827 0 1904900 -3560.2827 -3560.2827 -0.013282815 -0.029382358 -0.025747439 0.015281352 -3560.2827 0 1905000 -3560.2827 -3560.2827 -0.014106081 -0.008228759 -0.00078051493 -0.033308969 -3560.2827 0 1905100 -3560.2827 -3560.2827 -0.00316265 -0.0036665892 -0.0039890345 -0.0018323261 -3560.2827 0 1905200 -3560.2827 -3560.2827 5.8547363e-05 6.9748683e-05 2.2603863e-05 8.3289543e-05 -3560.2827 0 1905286 -3560.2827 -3560.2827 2.0780851e-08 1.2109413e-07 -1.545671e-08 -4.3294871e-08 -3560.2827 0 Loop time of 2.89148 on 1 procs for 1151 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 = -3559.91324255 -3560.28266816 -3560.28266816 Force two-norm initial, final = 48.6085 3.52569e-10 Force max component initial, final = 46.6602 1.28272e-10 Final line search alpha, max atom move = 1 1.28272e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0232 | 2.0232 | 2.0232 | 0.0 | 69.97 Neigh | 0.5497 | 0.5497 | 0.5497 | 0.0 | 19.01 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 3.86 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.05 Other | | 0.2054 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 333 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 : 1905286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905286 -3557.5503 -3557.5503 13281.464 -773.6002 -98.608092 40716.599 -3557.5503 0 1905300 -3557.8152 -3557.8152 -9994.6966 -10823.86 -19063.309 -96.92089 -3557.8152 0 1905400 -3557.8614 -3557.8614 266.55054 558.00357 -103.75739 345.40544 -3557.8614 0 1905500 -3557.8629 -3557.8629 -16.493542 -118.9826 65.113756 4.3882135 -3557.8629 0 1905600 -3557.8629 -3557.8629 -6.536233 -4.7584684 -12.986353 -1.8638773 -3557.8629 0 1905700 -3557.8629 -3557.8629 2.0117863 2.8529942 2.9889889 0.19337584 -3557.8629 0 1905800 -3557.8629 -3557.8629 0.14616358 -4.0942906 5.6795885 -1.1468072 -3557.8629 0 1905900 -3557.8629 -3557.8629 -0.97790362 -0.22080639 -1.8689902 -0.84391431 -3557.8629 0 1906000 -3557.8629 -3557.8629 0.023058861 0.011367547 0.046605406 0.011203629 -3557.8629 0 1906100 -3557.8629 -3557.8629 0.068866101 0.019950389 0.086411842 0.10023607 -3557.8629 0 1906200 -3557.8629 -3557.8629 0.0073601895 0.00022966999 -0.011901738 0.033752636 -3557.8629 0 1906300 -3557.8629 -3557.8629 0.0012713997 -0.0011544571 0.0061757727 -0.0012071165 -3557.8629 0 1906400 -3557.8629 -3557.8629 9.7668059e-06 -0.00017667396 0.00020276582 3.2085624e-06 -3557.8629 0 1906460 -3557.8629 -3557.8629 -3.8198864e-07 -4.1588937e-07 -2.7309696e-07 -4.5697958e-07 -3557.8629 0 Loop time of 2.52901 on 1 procs for 1174 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 = -3557.5503057 -3557.86294763 -3557.86294763 Force two-norm initial, final = 44.8775 2.46627e-09 Force max component initial, final = 43.1251 4.83996e-10 Final line search alpha, max atom move = 1 4.83996e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8596 | 1.8596 | 1.8596 | 0.0 | 73.53 Neigh | 0.33626 | 0.33626 | 0.33626 | 0.0 | 13.30 Comm | 0.086021 | 0.086021 | 0.086021 | 0.0 | 3.40 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.06 Other | | 0.2454 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 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 : 1906460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906460 -3555.4969 -3555.4969 11873.311 -1179.8877 167.34558 36632.475 -3555.4969 0 1906500 -3555.7325 -3555.7325 -1122.6652 328.84445 -4411.3641 714.52392 -3555.7325 0 1906600 -3555.747 -3555.747 -17.854626 -6.7735375 -27.146418 -19.643923 -3555.747 0 1906700 -3555.7471 -3555.7471 29.578258 77.061225 -7.593625 19.267174 -3555.7471 0 1906800 -3555.7471 -3555.7471 -52.79939 13.24384 -85.640886 -86.001123 -3555.7471 0 1906900 -3555.7471 -3555.7471 0.66121854 1.3573004 0.682228 -0.055872808 -3555.7471 0 1907000 -3555.7471 -3555.7471 -0.03236097 0.10370747 -0.040696437 -0.16009394 -3555.7471 0 1907100 -3555.7471 -3555.7471 -0.098453947 -0.14473046 -0.18852784 0.037896459 -3555.7471 0 1907200 -3555.7471 -3555.7471 -0.0010892346 -0.0047846011 -0.0040316513 0.0055485484 -3555.7471 0 1907279 -3555.7471 -3555.7471 2.0390132e-05 1.4667107e-05 1.5841065e-05 3.0662223e-05 -3555.7471 0 Loop time of 2.19696 on 1 procs for 819 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 = -3555.49691137 -3555.74711447 -3555.74711447 Force two-norm initial, final = 40.3403 4.27454e-08 Force max component initial, final = 38.8215 3.2494e-08 Final line search alpha, max atom move = 1 3.2494e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 73.28 Neigh | 0.32924 | 0.32924 | 0.32924 | 0.0 | 14.99 Comm | 0.074658 | 0.074658 | 0.074658 | 0.0 | 3.40 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.04 Other | | 0.1816 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 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 : 1907279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907279 -3553.7573 -3553.7573 9958.1959 -1671.3626 225.98522 31319.965 -3553.7573 0 1907300 -3553.9264 -3553.9264 -3199.339 417.96854 -6359.3497 -3656.6358 -3553.9264 0 1907400 -3553.9429 -3553.9429 -685.69441 -855.97065 -497.57573 -703.53683 -3553.9429 0 1907500 -3553.9435 -3553.9435 -6.2991772 13.606548 -9.0610424 -23.443037 -3553.9435 0 1907600 -3553.9435 -3553.9435 -4.0795464 -28.596514 -1.6375342 17.995409 -3553.9435 0 1907700 -3553.9435 -3553.9435 -0.36552552 -0.50234286 -0.83449934 0.24026565 -3553.9435 0 1907777 -3553.9435 -3553.9435 -0.032655289 0.29500723 -0.13722808 -0.25574502 -3553.9435 0 Loop time of 1.43655 on 1 procs for 498 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 = -3553.75728506 -3553.94353946 -3553.94353946 Force two-norm initial, final = 34.5269 0.000498594 Force max component initial, final = 33.2091 0.000312964 Final line search alpha, max atom move = 1 0.000312964 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84831 | 0.84831 | 0.84831 | 0.0 | 59.05 Neigh | 0.41062 | 0.41062 | 0.41062 | 0.0 | 28.58 Comm | 0.061758 | 0.061758 | 0.061758 | 0.0 | 4.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.04 Other | | 0.1151 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 276 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 : 1907777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907777 -3552.3118 -3552.3118 8155.8109 -1854.4044 130.8106 26191.027 -3552.3118 0 1907800 -3552.43 -3552.43 -81.052163 -45.682278 490.91884 -688.39305 -3552.43 0 1907900 -3552.4433 -3552.4433 -318.09126 -272.49414 43.142691 -724.92234 -3552.4433 0 1908000 -3552.4435 -3552.4435 -45.435444 -59.53058 -23.748994 -53.026758 -3552.4435 0 1908100 -3552.4435 -3552.4435 1.5281589 -1.6522761 8.9341988 -2.697446 -3552.4435 0 1908200 -3552.4435 -3552.4435 -1.1556427 -1.5619375 0.15801165 -2.0630021 -3552.4435 0 1908300 -3552.4435 -3552.4435 -0.13901332 0.24956182 -0.36776804 -0.29883374 -3552.4435 0 1908400 -3552.4435 -3552.4435 -0.19414089 -0.54753072 -0.09728759 0.062395649 -3552.4435 0 1908500 -3552.4435 -3552.4435 -0.22719623 -0.18908997 -0.23165429 -0.26084444 -3552.4435 0 1908600 -3552.4435 -3552.4435 -0.003488752 -0.0029134728 -0.0034266159 -0.0041261671 -3552.4435 0 1908700 -3552.4435 -3552.4435 -5.090163e-06 -8.6280698e-06 -3.0857606e-07 -6.3338432e-06 -3552.4435 0 1908800 -3552.4435 -3552.4435 -3.8059588e-07 -4.2266632e-07 -5.1697457e-07 -2.0214675e-07 -3552.4435 0 1908807 -3552.4435 -3552.4435 1.2748794e-07 8.0394829e-07 -3.1774992e-07 -1.0373455e-07 -3552.4435 0 Loop time of 2.10808 on 1 procs for 1030 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 = -3552.3117527 -3552.44354854 -3552.44354854 Force two-norm initial, final = 28.8951 1.00747e-09 Force max component initial, final = 27.7837 8.53209e-10 Final line search alpha, max atom move = 1 8.53209e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 74.68 Neigh | 0.29828 | 0.29828 | 0.29828 | 0.0 | 14.15 Comm | 0.072758 | 0.072758 | 0.072758 | 0.0 | 3.45 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.06 Other | | 0.1612 | | | 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: 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 = 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 : 1908807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908807 -3551.1472 -3551.1472 6664.9017 -1551.5632 267.65819 21278.61 -3551.1472 0 1908900 -3551.2331 -3551.2331 63.572301 102.4761 95.927214 -7.6864089 -3551.2331 0 1909000 -3551.2349 -3551.2349 -24.309749 7.1813312 -62.17235 -17.938227 -3551.2349 0 1909100 -3551.235 -3551.235 -16.958678 -37.826674 -13.927239 0.87787814 -3551.235 0 1909200 -3551.235 -3551.235 0.50862723 1.078852 0.062745866 0.38428383 -3551.235 0 1909300 -3551.235 -3551.235 -0.13289266 0.42382609 -0.23054775 -0.59195631 -3551.235 0 1909400 -3551.235 -3551.235 -0.0026273248 -0.0045201975 0.0061266946 -0.0094884715 -3551.235 0 1909500 -3551.235 -3551.235 -5.7211539e-05 -7.8200611e-05 0.000142725 -0.000236159 -3551.235 0 1909594 -3551.235 -3551.235 2.5340869e-07 2.8410227e-07 4.0625386e-07 6.986993e-08 -3551.235 0 Loop time of 2.36776 on 1 procs for 787 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 = -3551.14716922 -3551.23495205 -3551.23495205 Force two-norm initial, final = 23.47 7.40241e-10 Force max component initial, final = 22.5814 4.31255e-10 Final line search alpha, max atom move = 1 4.31255e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.53 | 1.53 | 1.53 | 0.0 | 64.62 Neigh | 0.54231 | 0.54231 | 0.54231 | 0.0 | 22.90 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 5.29 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.1687 | | | 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 = 268 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909594 -3550.25 -3550.25 4953.515 -1557.3292 162.1721 16255.702 -3550.25 0 1909600 -3550.284 -3550.284 -654.75016 -493.30106 469.18306 -1940.1325 -3550.284 0 1909700 -3550.3022 -3550.3022 -109.42111 -144.92595 -81.496695 -101.8407 -3550.3022 0 1909800 -3550.3025 -3550.3025 28.221912 73.835023 32.589905 -21.759191 -3550.3025 0 1909900 -3550.3025 -3550.3025 -48.689214 -56.76986 -30.46487 -58.832913 -3550.3025 0 1910000 -3550.3025 -3550.3025 -0.73091406 -1.6020426 -0.00086412577 -0.58983541 -3550.3025 0 1910100 -3550.3025 -3550.3025 0.0044079133 0.00040430042 -0.010164934 0.022984373 -3550.3025 0 1910200 -3550.3025 -3550.3025 0.00042077156 0.00034278507 0.00040802102 0.00051150859 -3550.3025 0 1910300 -3550.3025 -3550.3025 7.7779016e-05 7.6687494e-05 8.2087062e-05 7.4562493e-05 -3550.3025 0 1910362 -3550.3025 -3550.3025 1.3115149e-06 2.700228e-06 2.067774e-07 1.0275392e-06 -3550.3025 0 Loop time of 1.48974 on 1 procs for 768 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.24996634 -3550.30253837 -3550.30253837 Force two-norm initial, final = 17.9676 3.81677e-09 Force max component initial, final = 17.2567 2.8673e-09 Final line search alpha, max atom move = 1 2.8673e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 71.38 Neigh | 0.23246 | 0.23246 | 0.23246 | 0.0 | 15.60 Comm | 0.059038 | 0.059038 | 0.059038 | 0.0 | 3.96 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.07 Other | | 0.1336 | | | 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: 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 = 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 : 1910362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910362 -3549.6073 -3549.6073 3594.0947 -1036.0426 117.29418 11701.033 -3549.6073 0 1910400 -3549.6334 -3549.6334 -132.53626 -46.417743 -176.1813 -175.00973 -3549.6334 0 1910500 -3549.6348 -3549.6348 2.1948307 36.295009 -26.191738 -3.5187787 -3549.6348 0 1910600 -3549.6348 -3549.6348 1.3647908 1.9529163 -2.4263355 4.5677915 -3549.6348 0 1910700 -3549.6348 -3549.6348 4.0368816 -6.3640834 4.9616263 13.513102 -3549.6348 0 1910800 -3549.6348 -3549.6348 0.03384711 0.021238237 -0.27406561 0.3543687 -3549.6348 0 1910900 -3549.6348 -3549.6348 0.032253814 0.16086447 -0.22562387 0.16152084 -3549.6348 0 1911000 -3549.6348 -3549.6348 0.10556909 0.015794725 0.13399243 0.16692012 -3549.6348 0 1911100 -3549.6348 -3549.6348 -0.00071848993 -0.011998417 0.01442669 -0.0045837424 -3549.6348 0 1911200 -3549.6348 -3549.6348 -0.00014981081 -0.0019169037 0.0010073862 0.00046008507 -3549.6348 0 1911300 -3549.6348 -3549.6348 9.9385405e-06 1.3732071e-05 1.8106784e-05 -2.0232337e-06 -3549.6348 0 1911400 -3549.6348 -3549.6348 2.042075e-07 3.4018396e-07 -1.8439332e-08 2.9087787e-07 -3549.6348 0 1911424 -3549.6348 -3549.6348 -2.9200636e-08 -6.2691021e-08 -2.2555679e-08 -2.355208e-09 -3549.6348 0 Loop time of 2.23275 on 1 procs for 1062 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 = -3549.60731535 -3549.63484495 -3549.63484495 Force two-norm initial, final = 12.9181 9.24739e-11 Force max component initial, final = 12.4247 6.6582e-11 Final line search alpha, max atom move = 1 6.6582e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7157 | 1.7157 | 1.7157 | 0.0 | 76.84 Neigh | 0.24012 | 0.24012 | 0.24012 | 0.0 | 10.75 Comm | 0.075042 | 0.075042 | 0.075042 | 0.0 | 3.36 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.06 Other | | 0.2003 | | | 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: 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 = 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 : 1911424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911424 -3549.2106 -3549.2106 2195.5277 -659.19494 28.207035 7217.571 -3549.2106 0 1911500 -3549.2209 -3549.2209 189.81601 68.666904 272.3316 228.44953 -3549.2209 0 1911600 -3549.2211 -3549.2211 -5.1851485 -4.5643086 -8.5877585 -2.4033784 -3549.2211 0 1911700 -3549.2211 -3549.2211 -0.5398233 0.18893592 -2.6393157 0.83090985 -3549.2211 0 1911800 -3549.2211 -3549.2211 -0.61558675 -1.8887399 -0.5233715 0.56535115 -3549.2211 0 1911891 -3549.2211 -3549.2211 -0.29542399 -0.44761546 -0.41668881 -0.021967704 -3549.2211 0 Loop time of 1.17569 on 1 procs for 467 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 = -3549.21056302 -3549.22113612 -3549.22113612 Force two-norm initial, final = 7.96758 0.000694619 Force max component initial, final = 7.66542 0.00047545 Final line search alpha, max atom move = 1 0.00047545 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78495 | 0.78495 | 0.78495 | 0.0 | 66.76 Neigh | 0.23429 | 0.23429 | 0.23429 | 0.0 | 19.93 Comm | 0.05568 | 0.05568 | 0.05568 | 0.0 | 4.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.1 | | | 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: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 162 Dangerous builds = 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 : 1911891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911891 -3549.0542 -3549.0542 852.83863 -210.27434 -12.223494 2781.0137 -3549.0542 0 1911900 -3549.0554 -3549.0554 -464.13204 -319.43504 -2203.2102 1130.2491 -3549.0554 0 1912000 -3549.0558 -3549.0558 -26.175282 2.9765796 -24.280703 -57.221722 -3549.0558 0 1912100 -3549.0558 -3549.0558 7.6651493 0.19480506 17.122705 5.6779382 -3549.0558 0 1912200 -3549.0558 -3549.0558 0.76379384 1.0046347 0.95046738 0.33627947 -3549.0558 0 1912300 -3549.0558 -3549.0558 0.10707141 -0.26675456 0.29047775 0.29749105 -3549.0558 0 1912400 -3549.0558 -3549.0558 -0.0051764871 -0.01216004 0.0082461359 -0.011615557 -3549.0558 0 1912407 -3549.0558 -3549.0558 0.0020559148 0.0046413399 -0.0045925404 0.0061189449 -3549.0558 0 Loop time of 1.06047 on 1 procs for 516 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 = -3549.05417596 -3549.05584057 -3549.05584057 Force two-norm initial, final = 3.07215 1.23327e-05 Force max component initial, final = 2.95393 6.49941e-06 Final line search alpha, max atom move = 1 6.49941e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7707 | 0.7707 | 0.7707 | 0.0 | 72.68 Neigh | 0.14604 | 0.14604 | 0.14604 | 0.0 | 13.77 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 3.66 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.06 Other | | 0.1041 | | | 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: 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 = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912407 -3549.1363 -3549.1363 -310.21368 274.29524 -3.150616 -1201.7857 -3549.1363 0 1912500 -3549.1366 -3549.1366 -22.831303 -33.737075 15.454392 -50.211226 -3549.1366 0 1912600 -3549.1366 -3549.1366 1.2397069 1.5688011 0.26762217 1.8826975 -3549.1366 0 1912700 -3549.1366 -3549.1366 -0.045450603 -1.6885631 2.0671114 -0.51490014 -3549.1366 0 1912800 -3549.1366 -3549.1366 0.029628403 0.10011019 0.075562963 -0.086787944 -3549.1366 0 1912900 -3549.1366 -3549.1366 -6.6673615e-05 -2.0821495e-05 -4.3981291e-05 -0.00013521806 -3549.1366 0 1913000 -3549.1366 -3549.1366 3.7908547e-07 5.9954999e-07 1.5241971e-07 3.852867e-07 -3549.1366 0 1913089 -3549.1366 -3549.1366 1.3681193e-08 -7.4315071e-09 2.1465343e-08 2.7009744e-08 -3549.1366 0 Loop time of 1.50516 on 1 procs for 682 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 = -3549.13626581 -3549.13661875 -3549.13661875 Force two-norm initial, final = 1.36323 7.74601e-11 Force max component initial, final = 1.27657 2.86905e-11 Final line search alpha, max atom move = 1 2.86905e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 82.03 Neigh | 0.10583 | 0.10583 | 0.10583 | 0.0 | 7.03 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 3.00 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.1185 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 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 : 1913089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913089 -3549.4568 -3549.4568 -1685.757 417.60895 -2.5440735 -5472.3358 -3549.4568 0 1913100 -3549.4619 -3549.4619 -143.59067 -1149.0744 -361.58323 1079.8856 -3549.4619 0 1913200 -3549.4632 -3549.4632 -56.228564 -174.57402 -31.876248 37.764579 -3549.4632 0 1913300 -3549.4632 -3549.4632 8.952042 -21.65852 26.537124 21.977522 -3549.4632 0 1913400 -3549.4632 -3549.4632 -1.5803116 2.0204745 -5.541502 -1.2199073 -3549.4632 0 1913500 -3549.4632 -3549.4632 0.21689254 4.27362 1.2394618 -4.8624042 -3549.4632 0 1913600 -3549.4632 -3549.4632 0.089109728 -0.19258876 0.16726583 0.29265211 -3549.4632 0 1913700 -3549.4632 -3549.4632 -0.045077763 -0.33123824 -0.032968783 0.22897374 -3549.4632 0 1913800 -3549.4632 -3549.4632 -0.0003724666 -0.0050220374 0.0036558065 0.00024883106 -3549.4632 0 1913900 -3549.4632 -3549.4632 -0.00030221412 -0.00043184617 -0.00012753233 -0.00034726386 -3549.4632 0 1913997 -3549.4632 -3549.4632 -7.2354246e-08 -7.9952832e-08 -4.7389892e-08 -8.9720013e-08 -3549.4632 0 Loop time of 2.72495 on 1 procs for 908 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 = -3549.45678557 -3549.46319054 -3549.46319054 Force two-norm initial, final = 6.03324 2.18335e-10 Force max component initial, final = 5.81275 9.53009e-11 Final line search alpha, max atom move = 1 9.53009e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9948 | 1.9948 | 1.9948 | 0.0 | 73.21 Neigh | 0.37483 | 0.37483 | 0.37483 | 0.0 | 13.76 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 4.41 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.04 Other | | 0.2338 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 174 Dangerous builds = 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 : 1913997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913997 -3550.0201 -3550.0201 -2934.3869 819.05474 -122.06666 -9500.1487 -3550.0201 0 1914000 -3550.0229 -3550.0229 373.97472 -5419.3368 -2556.3896 9097.6506 -3550.0229 0 1914100 -3550.0396 -3550.0396 -62.621376 67.458468 -116.69222 -138.63038 -3550.0396 0 1914200 -3550.0398 -3550.0398 0.045257835 -0.49487607 7.2874077 -6.6567582 -3550.0398 0 1914300 -3550.0398 -3550.0398 1.8944649 1.4518335 2.106845 2.1247162 -3550.0398 0 1914400 -3550.0398 -3550.0398 1.2834655 0.20372065 0.7019131 2.9447627 -3550.0398 0 1914500 -3550.0398 -3550.0398 0.040874325 0.36660315 -0.24649508 0.0025149041 -3550.0398 0 1914600 -3550.0398 -3550.0398 -0.43649147 0.11172591 -1.227611 -0.19358936 -3550.0398 0 1914700 -3550.0398 -3550.0398 -0.039718957 0.037479547 -0.045598812 -0.1110376 -3550.0398 0 1914800 -3550.0398 -3550.0398 0.0010857205 0.0016524795 0.00054567143 0.0010590106 -3550.0398 0 1914900 -3550.0398 -3550.0398 -3.9003499e-06 -1.8338459e-06 -6.4943169e-06 -3.3728869e-06 -3550.0398 0 1914981 -3550.0398 -3550.0398 -4.2115871e-07 -4.3065496e-07 -9.2625031e-07 9.3429134e-08 -3550.0398 0 Loop time of 1.76771 on 1 procs for 984 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 = -3550.02010675 -3550.03980801 -3550.03980801 Force two-norm initial, final = 10.4835 1.1612e-09 Force max component initial, final = 10.0902 9.83631e-10 Final line search alpha, max atom move = 1 9.83631e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2865 | 1.2865 | 1.2865 | 0.0 | 72.78 Neigh | 0.24745 | 0.24745 | 0.24745 | 0.0 | 14.00 Comm | 0.064028 | 0.064028 | 0.064028 | 0.0 | 3.62 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.07 Other | | 0.1683 | | | 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: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 204 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914981 -3550.8354 -3550.8354 -4178.5999 1115.7122 -186.99342 -13464.518 -3550.8354 0 1915000 -3550.8695 -3550.8695 -247.18835 -280.49302 -419.71978 -41.352252 -3550.8695 0 1915100 -3550.8756 -3550.8756 -391.83565 -306.38247 -315.85178 -553.2727 -3550.8756 0 1915200 -3550.8758 -3550.8758 -18.459344 -4.3348841 -23.820259 -27.222888 -3550.8758 0 1915300 -3550.8758 -3550.8758 13.004375 -11.477422 2.0175362 48.473011 -3550.8758 0 1915400 -3550.8758 -3550.8758 -5.6587392 -5.5642755 -6.9263284 -4.4856138 -3550.8758 0 1915402 -3550.8758 -3550.8758 0.32115187 0.2603397 0.30591508 0.39720084 -3550.8758 0 Loop time of 0.990497 on 1 procs for 421 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 = -3550.83539235 -3550.87578421 -3550.87578421 Force two-norm initial, final = 14.8561 0.000914114 Force max component initial, final = 14.2984 0.000421798 Final line search alpha, max atom move = 1 0.000421798 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55831 | 0.55831 | 0.55831 | 0.0 | 56.37 Neigh | 0.31034 | 0.31034 | 0.31034 | 0.0 | 31.33 Comm | 0.040293 | 0.040293 | 0.040293 | 0.0 | 4.07 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.08079 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 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 : 1915402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915402 -3551.9156 -3551.9156 -5345.6655 1376.7239 -159.85683 -17253.863 -3551.9156 0 1915500 -3551.9836 -3551.9836 -366.2256 -1037.4027 -95.191723 33.917644 -3551.9836 0 1915600 -3551.9839 -3551.9839 72.913738 92.070634 23.711562 102.95902 -3551.9839 0 1915700 -3551.9839 -3551.9839 -50.355884 -52.646628 -11.498595 -86.922428 -3551.9839 0 1915800 -3551.9839 -3551.9839 20.836759 29.831501 26.638781 6.0399951 -3551.9839 0 1915900 -3551.9839 -3551.9839 0.56528639 0.99766253 -0.11096609 0.80916275 -3551.9839 0 1916000 -3551.9839 -3551.9839 0.085476526 0.13518262 -0.011352365 0.13259933 -3551.9839 0 1916100 -3551.9839 -3551.9839 0.01142185 0.0067177148 0.012077302 0.015470533 -3551.9839 0 1916200 -3551.9839 -3551.9839 -0.0012798291 -0.0013141807 -0.0014471735 -0.001078133 -3551.9839 0 1916300 -3551.9839 -3551.9839 -7.0948802e-06 -5.0422751e-06 -8.3535727e-06 -7.8887928e-06 -3551.9839 0 1916400 -3551.9839 -3551.9839 2.8736589e-07 9.4793883e-08 5.1922578e-07 2.48078e-07 -3551.9839 0 1916500 -3551.9839 -3551.9839 1.2573272e-07 6.295545e-08 2.7110768e-07 4.3135034e-08 -3551.9839 0 1916510 -3551.9839 -3551.9839 2.839974e-07 2.1586089e-07 4.0497119e-07 2.3116014e-07 -3551.9839 0 Loop time of 2.85339 on 1 procs for 1108 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 = -3551.91555484 -3551.98388033 -3551.98388033 Force two-norm initial, final = 19.0424 5.66835e-10 Force max component initial, final = 18.3181 4.29835e-10 Final line search alpha, max atom move = 1 4.29835e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0145 | 2.0145 | 2.0145 | 0.0 | 70.60 Neigh | 0.4224 | 0.4224 | 0.4224 | 0.0 | 14.80 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 3.70 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.05 Other | | 0.3092 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 270 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916510 -3553.2729 -3553.2729 -6706.2283 1359.0634 -258.99379 -21218.755 -3553.2729 0 1916600 -3553.3766 -3553.3766 -20.061257 -3.1033543 -103.96119 46.880779 -3553.3766 0 1916700 -3553.3776 -3553.3776 9.0558537 -28.901615 -37.053156 93.122332 -3553.3776 0 1916800 -3553.3776 -3553.3776 -2.1565433 18.015962 -16.446715 -8.0388771 -3553.3776 0 1916900 -3553.3776 -3553.3776 -4.9180258 17.37258 -6.8355951 -25.291062 -3553.3776 0 1917000 -3553.3776 -3553.3776 0.8359967 -0.89261839 1.9242703 1.4763382 -3553.3776 0 1917100 -3553.3776 -3553.3776 0.1669849 -0.36156694 0.77148817 0.091033465 -3553.3776 0 1917200 -3553.3776 -3553.3776 0.022695249 -0.001499487 0.075651048 -0.0060658139 -3553.3776 0 1917300 -3553.3776 -3553.3776 0.0047853399 -0.00094878977 0.0065994201 0.0087053894 -3553.3776 0 1917400 -3553.3776 -3553.3776 3.1873498e-06 5.4437037e-05 -4.9161844e-06 -3.9958803e-05 -3553.3776 0 1917404 -3553.3776 -3553.3776 3.0405058e-06 7.2241054e-05 -1.6306955e-05 -4.6812582e-05 -3553.3776 0 Loop time of 2.21132 on 1 procs for 894 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 = -3553.27294321 -3553.37764596 -3553.37764596 Force two-norm initial, final = 23.3893 9.33441e-08 Force max component initial, final = 22.5208 7.66424e-08 Final line search alpha, max atom move = 1 7.66424e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 67.87 Neigh | 0.43587 | 0.43587 | 0.43587 | 0.0 | 19.71 Comm | 0.09312 | 0.09312 | 0.09312 | 0.0 | 4.21 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.06 Other | | 0.18 | | | 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: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 290 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917404 -3554.9222 -3554.9222 -7984.8634 1360.9397 -329.53839 -24985.992 -3554.9222 0 1917500 -3555.0693 -3555.0693 -336.68946 870.93069 -577.52996 -1303.4691 -3555.0693 0 1917600 -3555.0705 -3555.0705 -3.7509459 -34.823915 6.9976621 16.573415 -3555.0705 0 1917700 -3555.0705 -3555.0705 -1.8043005 3.3978808 -2.0386501 -6.7721322 -3555.0705 0 1917800 -3555.0705 -3555.0705 -0.10383294 0.1075941 -0.46266876 0.043575848 -3555.0705 0 1917900 -3555.0705 -3555.0705 1.730345 2.1369513 0.94353016 2.1105535 -3555.0705 0 1918000 -3555.0705 -3555.0705 0.072700091 0.034395595 0.11785374 0.065850936 -3555.0705 0 1918100 -3555.0705 -3555.0705 -0.10373722 -0.079371471 -0.17472636 -0.057113835 -3555.0705 0 1918200 -3555.0705 -3555.0705 -2.9009425e-05 1.9741499e-05 -0.00012861154 2.1841765e-05 -3555.0705 0 1918217 -3555.0705 -3555.0705 0.0012521444 0.0041870622 0.0029393056 -0.0033699346 -3555.0705 0 Loop time of 2.29687 on 1 procs for 813 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 = -3554.9221763 -3555.07049384 -3555.07049384 Force two-norm initial, final = 27.533 6.51091e-06 Force max component initial, final = 26.5093 4.44013e-06 Final line search alpha, max atom move = 1 4.44013e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 72.45 Neigh | 0.35483 | 0.35483 | 0.35483 | 0.0 | 15.45 Comm | 0.084043 | 0.084043 | 0.084043 | 0.0 | 3.66 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.05 Other | | 0.1926 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1918217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918217 -3556.8741 -3556.8741 -9160.7343 1179.6987 -168.29711 -28493.604 -3556.8741 0 1918300 -3557.0679 -3557.0679 -135.52253 11.571122 -176.22575 -241.91296 -3557.0679 0 1918400 -3557.0718 -3557.0718 21.321599 21.234347 27.157524 15.572925 -3557.0718 0 1918500 -3557.0719 -3557.0719 2.8530356 6.2013575 2.2629867 0.0947625 -3557.0719 0 1918600 -3557.0719 -3557.0719 -6.6563948 2.4904832 -9.982656 -12.477012 -3557.0719 0 1918700 -3557.0719 -3557.0719 4.4817813 8.6391753 -1.765011 6.5711796 -3557.0719 0 1918800 -3557.0719 -3557.0719 -1.0737265 2.0102202 -3.844937 -1.3864627 -3557.0719 0 1918896 -3557.0719 -3557.0719 -0.039027837 -0.048989979 -0.21770717 0.14961364 -3557.0719 0 Loop time of 1.77236 on 1 procs for 679 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 = -3556.87414694 -3557.07188376 -3557.07188376 Force two-norm initial, final = 31.391 0.00045832 Force max component initial, final = 30.2173 0.000230775 Final line search alpha, max atom move = 1 0.000230775 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 66.34 Neigh | 0.36345 | 0.36345 | 0.36345 | 0.0 | 20.51 Comm | 0.093649 | 0.093649 | 0.093649 | 0.0 | 5.28 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.05 Other | | 0.1385 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 284 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 : 1918896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918896 -3559.1309 -3559.1309 -10405.423 742.56059 -4.4763787 -31954.352 -3559.1309 0 1918900 -3559.2735 -3559.2735 11316.958 19223.323 24261.792 -9534.2422 -3559.2735 0 1919000 -3559.3804 -3559.3804 333.23027 452.87486 520.58008 26.23587 -3559.3804 0 1919100 -3559.3824 -3559.3824 -38.539136 -53.015275 -58.151078 -4.4510547 -3559.3824 0 1919200 -3559.3824 -3559.3824 -3.9423441 -41.281725 42.163037 -12.708345 -3559.3824 0 1919300 -3559.3824 -3559.3824 -0.71767549 1.5171356 2.5687508 -6.2389129 -3559.3824 0 1919400 -3559.3824 -3559.3824 -1.8845752 -6.0384263 6.4651778 -6.0804772 -3559.3824 0 1919500 -3559.3824 -3559.3824 0.0038539107 -0.014655495 0.018622094 0.0075951331 -3559.3824 0 1919600 -3559.3824 -3559.3824 1.2875002e-06 -7.9354532e-05 -6.9652511e-05 0.00015286954 -3559.3824 0 1919700 -3559.3824 -3559.3824 1.5811197e-08 9.4531157e-08 -4.4687876e-08 -2.40969e-09 -3559.3824 0 1919800 -3559.3824 -3559.3824 -2.3047724e-08 -1.2731708e-08 -1.612735e-08 -4.0284115e-08 -3559.3824 0 1919813 -3559.3824 -3559.3824 7.0479007e-08 1.5370892e-09 9.9922443e-08 1.0997749e-07 -3559.3824 0 Loop time of 2.16486 on 1 procs for 917 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 = -3559.13090732 -3559.38242719 -3559.38242719 Force two-norm initial, final = 35.1778 1.62813e-10 Force max component initial, final = 33.8705 1.16575e-10 Final line search alpha, max atom move = 1 1.16575e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 69.93 Neigh | 0.36826 | 0.36826 | 0.36826 | 0.0 | 17.01 Comm | 0.080572 | 0.080572 | 0.080572 | 0.0 | 3.72 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.06 Other | | 0.2006 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 264 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 : 1919813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919813 -3561.6717 -3561.6717 -11325.15 87.023362 173.15185 -34235.624 -3561.6717 0 1919900 -3561.9697 -3561.9697 -56.698916 -394.66026 29.648679 194.91483 -3561.9697 0 1920000 -3561.9712 -3561.9712 -4.1207408 -4.8839512 -7.6657985 0.18752725 -3561.9712 0 1920100 -3561.9713 -3561.9713 5.4925916 -0.38281153 8.2811107 8.5794757 -3561.9713 0 1920200 -3561.9713 -3561.9713 -1.4655198 -0.55233138 -1.5311946 -2.3130335 -3561.9713 0 1920300 -3561.9713 -3561.9713 -1.5791401 -5.2373719 0.67822975 -0.17827811 -3561.9713 0 1920400 -3561.9713 -3561.9713 0.094897501 0.24182339 0.91588227 -0.87301315 -3561.9713 0 1920500 -3561.9713 -3561.9713 0.21381407 2.8455085 -0.10507024 -2.0989961 -3561.9713 0 1920600 -3561.9713 -3561.9713 0.015253735 -0.012188499 0.051042274 0.0069074301 -3561.9713 0 1920700 -3561.9713 -3561.9713 0.025283689 0.036367063 0.031197493 0.008286512 -3561.9713 0 1920800 -3561.9713 -3561.9713 0.0020357248 -0.011174242 0.0060340177 0.011247399 -3561.9713 0 1920900 -3561.9713 -3561.9713 0.0023339561 0.0019281019 0.0018244622 0.0032493041 -3561.9713 0 1921000 -3561.9713 -3561.9713 6.9888605e-07 1.7801395e-06 4.028257e-09 3.1249037e-07 -3561.9713 0 1921100 -3561.9713 -3561.9713 1.053577e-07 7.1120365e-07 1.6261271e-08 -4.1139183e-07 -3561.9713 0 1921104 -3561.9713 -3561.9713 -8.67709e-08 1.7333619e-08 -2.5891959e-07 -1.8726724e-08 -3561.9713 0 Loop time of 3.10687 on 1 procs for 1291 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 = -3561.67172951 -3561.97133143 -3561.97133143 Force two-norm initial, final = 37.7222 3.08168e-10 Force max component initial, final = 36.2683 2.74147e-10 Final line search alpha, max atom move = 1 2.74147e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3048 | 2.3048 | 2.3048 | 0.0 | 74.19 Neigh | 0.43445 | 0.43445 | 0.43445 | 0.0 | 13.98 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 3.86 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.05 Other | | 0.2456 | | | 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: 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 = 257 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 : 1921104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921104 -3564.43 -3564.43 -12054.025 -916.82419 615.83626 -35861.088 -3564.43 0 1921200 -3564.7609 -3564.7609 -2045.9879 -4599.8057 -1718.0033 179.84532 -3564.7609 0 1921300 -3564.7635 -3564.7635 -75.513651 -130.24299 -37.684561 -58.613397 -3564.7635 0 1921400 -3564.7636 -3564.7636 3.2356493 6.6290109 7.3708434 -4.2929065 -3564.7636 0 1921500 -3564.7636 -3564.7636 -14.764682 -30.489078 -15.395551 1.5905833 -3564.7636 0 1921600 -3564.7636 -3564.7636 -0.73593472 -3.8121511 3.1064974 -1.5021505 -3564.7636 0 1921700 -3564.7636 -3564.7636 -0.41507704 -0.42986469 -0.82536941 0.010002987 -3564.7636 0 1921800 -3564.7636 -3564.7636 0.5187182 0.23438236 0.18348639 1.1382859 -3564.7636 0 1921900 -3564.7636 -3564.7636 -6.451088e-05 -0.0003612805 -0.00025603153 0.00042377939 -3564.7636 0 1922000 -3564.7636 -3564.7636 -1.9692803e-06 -8.586271e-07 -2.5524705e-06 -2.4967432e-06 -3564.7636 0 1922059 -3564.7636 -3564.7636 3.404902e-07 4.1915056e-07 5.5442262e-07 4.7897419e-08 -3564.7636 0 Loop time of 2.8294 on 1 procs for 955 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 = -3564.43002955 -3564.76356574 -3564.76356574 Force two-norm initial, final = 39.5385 7.46751e-10 Force max component initial, final = 37.9676 5.86662e-10 Final line search alpha, max atom move = 1 5.86662e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8632 | 1.8632 | 1.8632 | 0.0 | 65.85 Neigh | 0.62271 | 0.62271 | 0.62271 | 0.0 | 22.01 Comm | 0.13097 | 0.13097 | 0.13097 | 0.0 | 4.63 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.06 Other | | 0.2107 | | | 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: 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 = 285 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 : 1922059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922059 -3567.2732 -3567.2732 -12062.603 -2335.6018 1338.4146 -35190.621 -3567.2732 0 1922100 -3567.5841 -3567.5841 -1336.5927 851.02137 -2367.9633 -2492.8361 -3567.5841 0 1922200 -3567.6043 -3567.6043 -79.172052 -243.94706 166.7857 -160.3548 -3567.6043 0 1922300 -3567.6045 -3567.6045 6.089242 21.674281 -0.63779519 -2.7687599 -3567.6045 0 1922400 -3567.6045 -3567.6045 3.8441333 5.2886 11.516224 -5.2724244 -3567.6045 0 1922500 -3567.6045 -3567.6045 -5.5400934 -14.22092 0.33031536 -2.7296759 -3567.6045 0 1922600 -3567.6045 -3567.6045 -0.14667427 -2.0507016 -0.65976549 2.2704443 -3567.6045 0 1922700 -3567.6045 -3567.6045 0.084684016 0.049016266 0.34085429 -0.13581851 -3567.6045 0 1922800 -3567.6045 -3567.6045 0.00066497974 0.0024363658 0.0069518469 -0.0073932735 -3567.6045 0 1922900 -3567.6045 -3567.6045 0.00040033985 0.00049824745 0.00034506919 0.0003577029 -3567.6045 0 1923000 -3567.6045 -3567.6045 1.3022309e-07 2.472365e-07 2.6820959e-07 -1.247768e-07 -3567.6045 0 1923086 -3567.6045 -3567.6045 9.3955857e-09 1.7001493e-08 -1.3879442e-08 2.5064706e-08 -3567.6045 0 Loop time of 2.21504 on 1 procs for 1027 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 = -3567.27319126 -3567.60451808 -3567.60451808 Force two-norm initial, final = 38.9384 1.29151e-10 Force max component initial, final = 37.235 3.56404e-11 Final line search alpha, max atom move = 1 3.56404e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5165 | 1.5165 | 1.5165 | 0.0 | 68.46 Neigh | 0.42867 | 0.42867 | 0.42867 | 0.0 | 19.35 Comm | 0.092808 | 0.092808 | 0.092808 | 0.0 | 4.19 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.06 Other | | 0.1756 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 316 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 : 1923086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923086 -3569.9647 -3569.9647 -11377.784 -3993.0042 2249.1556 -32389.504 -3569.9647 0 1923100 -3570.1911 -3570.1911 -4028.2912 3450.1552 -16181.851 646.82225 -3570.1911 0 1923200 -3570.2431 -3570.2431 -245.0153 187.55201 337.1915 -1259.7894 -3570.2431 0 1923300 -3570.2444 -3570.2444 -87.714106 -69.042933 -60.448388 -133.651 -3570.2444 0 1923400 -3570.2444 -3570.2444 -3.8094726 -5.5758808 -0.51677791 -5.3357592 -3570.2444 0 1923500 -3570.2444 -3570.2444 8.9171955 12.195384 3.0283933 11.52781 -3570.2444 0 1923600 -3570.2444 -3570.2444 -1.4287299 -0.0079993952 -3.7022657 -0.57592454 -3570.2444 0 1923700 -3570.2444 -3570.2444 0.76379014 6.5454428 -1.7499797 -2.5040926 -3570.2444 0 1923800 -3570.2444 -3570.2444 0.04801619 0.54128453 0.21925474 -0.61649071 -3570.2444 0 1923834 -3570.2444 -3570.2444 0.0080579655 0.039772463 -0.0068355594 -0.0087630069 -3570.2444 0 Loop time of 1.58957 on 1 procs for 748 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.96466252 -3570.24444564 -3570.24444564 Force two-norm initial, final = 36.0737 4.46919e-05 Force max component initial, final = 34.2511 4.20334e-05 Final line search alpha, max atom move = 1 4.20334e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 64.06 Neigh | 0.38463 | 0.38463 | 0.38463 | 0.0 | 24.20 Comm | 0.061982 | 0.061982 | 0.061982 | 0.0 | 3.90 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1235 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 312 Dangerous builds = 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 : 1923834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923834 -3572.1764 -3572.1764 -9151.3405 -5693.8192 3779.8438 -25540.046 -3572.1764 0 1923900 -3572.3443 -3572.3443 484.35127 -204.17205 761.06459 896.16128 -3572.3443 0 1924000 -3572.3512 -3572.3512 30.152801 20.965394 128.22857 -58.735558 -3572.3512 0 1924100 -3572.3513 -3572.3513 5.4108065 1.6784912 6.3756388 8.1782895 -3572.3513 0 1924200 -3572.3513 -3572.3513 -2.1308747 -12.344444 -0.4739468 6.4257669 -3572.3513 0 1924300 -3572.3513 -3572.3513 5.6767372 5.4244114 -3.4693876 15.075188 -3572.3513 0 1924400 -3572.3513 -3572.3513 0.62465087 0.77161093 0.69466073 0.40768095 -3572.3513 0 1924500 -3572.3513 -3572.3513 0.42844464 0.25394935 0.43878483 0.59259974 -3572.3513 0 1924600 -3572.3513 -3572.3513 0.01655396 0.20155083 -0.16961525 0.0177263 -3572.3513 0 1924615 -3572.3513 -3572.3513 0.021286061 0.028139465 0.012875366 0.022843353 -3572.3513 0 Loop time of 2.51133 on 1 procs for 781 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 = -3572.17635701 -3572.35133645 -3572.35133645 Force two-norm initial, final = 29.1358 4.68882e-05 Force max component initial, final = 26.994 2.97297e-05 Final line search alpha, max atom move = 1 2.97297e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6933 | 1.6933 | 1.6933 | 0.0 | 67.43 Neigh | 0.49724 | 0.49724 | 0.49724 | 0.0 | 19.80 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 4.90 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.04 Other | | 0.1964 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 266 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 : 1924615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924615 -3573.5541 -3573.5541 -5916.3612 -7395.2208 5530.9599 -15884.823 -3573.5541 0 1924700 -3573.6178 -3573.6178 96.216044 65.861194 63.711143 159.0758 -3573.6178 0 1924800 -3573.6187 -3573.6187 234.11953 224.59402 58.965966 418.79859 -3573.6187 0 1924900 -3573.6188 -3573.6188 0.18852864 8.7319708 -39.310795 31.14441 -3573.6188 0 1925000 -3573.6188 -3573.6188 5.3100896 23.805618 -9.9263559 2.0510065 -3573.6188 0 1925100 -3573.6188 -3573.6188 -1.8593884 -1.4244431 -3.0020743 -1.1516478 -3573.6188 0 1925200 -3573.6188 -3573.6188 -1.0441327 -0.086856471 -0.1464537 -2.8990879 -3573.6188 0 1925300 -3573.6188 -3573.6188 -0.37758447 -0.1664875 -0.39604922 -0.5702167 -3573.6188 0 1925400 -3573.6188 -3573.6188 -0.016124258 -0.16052148 0.40316686 -0.29101815 -3573.6188 0 1925500 -3573.6188 -3573.6188 0.018389969 0.014040323 0.026585876 0.014543707 -3573.6188 0 1925600 -3573.6188 -3573.6188 -0.00037578172 0.0017488839 0.0030472506 -0.0059234797 -3573.6188 0 1925700 -3573.6188 -3573.6188 -0.00023068251 -0.00072029963 -0.00031157788 0.00033982997 -3573.6188 0 1925708 -3573.6188 -3573.6188 -0.00031027611 -0.00032745501 -0.00031478074 -0.00028859257 -3573.6188 0 Loop time of 2.40363 on 1 procs for 1093 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 = -3573.55407557 -3573.61877611 -3573.61877611 Force two-norm initial, final = 20.0647 8.52264e-07 Force max component initial, final = 16.7825 3.45918e-07 Final line search alpha, max atom move = 1 3.45918e-07 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7342 | 1.7342 | 1.7342 | 0.0 | 72.15 Neigh | 0.37037 | 0.37037 | 0.37037 | 0.0 | 15.41 Comm | 0.090195 | 0.090195 | 0.090195 | 0.0 | 3.75 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.06 Other | | 0.2071 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 274 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 : 1925708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925708 -3573.9154 -3573.9154 -1357.5644 -8019.1573 7458.6027 -3512.1387 -3573.9154 0 1925800 -3573.9204 -3573.9204 18.031904 8.981841 18.037845 27.076025 -3573.9204 0 1925900 -3573.9204 -3573.9204 3.0487422 -27.430645 7.1307047 29.446167 -3573.9204 0 1926000 -3573.9204 -3573.9204 -0.58996215 6.4185001 0.50479917 -8.6931857 -3573.9204 0 1926100 -3573.9204 -3573.9204 0.11797169 0.48536724 -0.84679608 0.71534393 -3573.9204 0 1926200 -3573.9204 -3573.9204 -0.19566151 -0.24262954 -0.29639023 -0.047964753 -3573.9204 0 1926300 -3573.9204 -3573.9204 -0.073884249 -0.092455547 -0.0067128719 -0.12248433 -3573.9204 0 1926400 -3573.9204 -3573.9204 -0.023817904 -0.14470458 -0.016178093 0.089428957 -3573.9204 0 1926500 -3573.9204 -3573.9204 0.003470745 -0.0039469008 0.0047928137 0.009566322 -3573.9204 0 1926600 -3573.9204 -3573.9204 0.0021346082 0.006382233 0.0084005827 -0.0083789912 -3573.9204 0 1926639 -3573.9204 -3573.9204 -0.0001205367 -0.0015035209 0.001308762 -0.00016685122 -3573.9204 0 Loop time of 2.21656 on 1 procs for 931 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 = -3573.91540722 -3573.92041387 -3573.92041387 Force two-norm initial, final = 12.2061 2.48765e-06 Force max component initial, final = 8.47028 1.58835e-06 Final line search alpha, max atom move = 1 1.58835e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 71.31 Neigh | 0.35031 | 0.35031 | 0.35031 | 0.0 | 15.80 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 4.76 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.05 Other | | 0.1785 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1926639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926639 -3573.3672 -3573.3672 2598.1412 -7920.8057 8407.6294 7307.5999 -3573.3672 0 1926700 -3573.3813 -3573.3813 -82.588985 -194.68323 -155.23173 102.14801 -3573.3813 0 1926800 -3573.3818 -3573.3818 13.731367 1.9042029 28.985229 10.30467 -3573.3818 0 1926900 -3573.3818 -3573.3818 -1.6982277 -6.8438711 -8.3239508 10.073139 -3573.3818 0 1927000 -3573.3818 -3573.3818 -0.31365489 -1.7995376 -0.38248103 1.241054 -3573.3818 0 1927100 -3573.3818 -3573.3818 -1.5937471 -1.062449 -0.2105594 -3.508233 -3573.3818 0 1927200 -3573.3818 -3573.3818 0.63872738 0.3309143 -0.11681276 1.7020806 -3573.3818 0 1927300 -3573.3818 -3573.3818 0.2325766 -0.73699491 0.84267303 0.59205168 -3573.3818 0 1927400 -3573.3818 -3573.3818 0.035488102 0.049617315 0.068408377 -0.011561386 -3573.3818 0 1927500 -3573.3818 -3573.3818 7.4163203e-05 0.00013919718 0.00010371919 -2.0426754e-05 -3573.3818 0 1927600 -3573.3818 -3573.3818 2.9891254e-05 6.5872819e-05 -3.5100167e-05 5.890111e-05 -3573.3818 0 1927700 -3573.3818 -3573.3818 2.1093223e-07 4.2531186e-07 2.5634511e-07 -4.8860279e-08 -3573.3818 0 1927800 -3573.3818 -3573.3818 -4.5345613e-08 -3.6782011e-08 -5.3845709e-07 4.3920226e-07 -3573.3818 0 1927852 -3573.3818 -3573.3818 -4.5502598e-07 -5.9242308e-07 -3.0925453e-07 -4.6340034e-07 -3573.3818 0 Loop time of 2.5239 on 1 procs for 1213 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 = -3573.36717868 -3573.38180517 -3573.38180517 Force two-norm initial, final = 14.6317 9.12821e-10 Force max component initial, final = 8.88013 6.25931e-10 Final line search alpha, max atom move = 1 6.25931e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 75.29 Neigh | 0.27004 | 0.27004 | 0.27004 | 0.0 | 10.70 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 4.29 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.06 Other | | 0.2437 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 198 Dangerous builds = 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 : 1927852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927852 -3574.3305 -3574.3305 -4736.6447 -939.21734 -809.19655 -12461.52 -3574.3305 0 1927900 -3574.3676 -3574.3676 -474.95311 -35.531755 -890.13139 -499.19617 -3574.3676 0 1928000 -3574.3694 -3574.3694 97.486935 213.87006 -44.438894 123.02964 -3574.3694 0 1928100 -3574.3694 -3574.3694 -14.679642 -1.9071931 -40.577483 -1.5542496 -3574.3694 0 1928200 -3574.3694 -3574.3694 -8.41624 -7.6529722 -1.9333738 -15.662374 -3574.3694 0 1928300 -3574.3694 -3574.3694 14.111981 12.681056 31.735801 -2.0809121 -3574.3694 0 1928400 -3574.3694 -3574.3694 0.6391409 -2.0160215 1.7382954 2.1951487 -3574.3694 0 1928500 -3574.3694 -3574.3694 -0.075994038 -0.035467209 -0.12115662 -0.071358282 -3574.3694 0 1928600 -3574.3694 -3574.3694 0.0032311336 -0.0038494885 -0.0229594 0.03650229 -3574.3694 0 1928700 -3574.3694 -3574.3694 0.0012271624 0.0033943202 -0.0049467009 0.0052338678 -3574.3694 0 1928716 -3574.3694 -3574.3694 0.0024490855 0.0021857954 0.0038312218 0.0013302395 -3574.3694 0 Loop time of 2.2589 on 1 procs for 864 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 = -3574.33046471 -3574.36940973 -3574.36940973 Force two-norm initial, final = 13.817 5.28042e-06 Force max component initial, final = 13.1631 4.04603e-06 Final line search alpha, max atom move = 1 4.04603e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 63.15 Neigh | 0.51689 | 0.51689 | 0.51689 | 0.0 | 22.88 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 4.93 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.2028 | | | 8.98 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: 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 = 268 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928716 -3573.39 -3573.39 4758.4439 -7762.6482 9368.1662 12669.814 -3573.39 0 1928800 -3573.4286 -3573.4286 -238.83341 -186.54472 -401.18715 -128.76837 -3573.4286 0 1928900 -3573.4291 -3573.4291 163.12078 31.516684 300.81697 157.02868 -3573.4291 0 1929000 -3573.4291 -3573.4291 -3.1410865 -2.9616548 3.3890473 -9.850652 -3573.4291 0 1929100 -3573.4291 -3573.4291 0.37159398 0.95026578 0.19278295 -0.028266797 -3573.4291 0 1929191 -3573.4291 -3573.4291 0.17141961 -0.22904071 0.5391999 0.20409964 -3573.4291 0 Loop time of 0.995659 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 = -3573.39004616 -3573.42906898 -3573.42906898 Force two-norm initial, final = 19.0019 0.000675104 Force max component initial, final = 13.3807 0.000569439 Final line search alpha, max atom move = 1 0.000569439 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65438 | 0.65438 | 0.65438 | 0.0 | 65.72 Neigh | 0.2144 | 0.2144 | 0.2144 | 0.0 | 21.53 Comm | 0.041627 | 0.041627 | 0.041627 | 0.0 | 4.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.08451 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1929191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929191 -3572.12 -3572.12 6272.1896 -6620.407 8555.771 16881.205 -3572.12 0 1929200 -3572.1661 -3572.1661 -293.92017 -178.03816 2845.9287 -3549.651 -3572.1661 0 1929300 -3572.186 -3572.186 -107.49185 -568.34657 456.23067 -210.35964 -3572.186 0 1929400 -3572.1862 -3572.1862 16.709664 21.991273 16.922017 11.215703 -3572.1862 0 1929500 -3572.1862 -3572.1862 -2.4479698 -7.0779576 -1.5973972 1.3314453 -3572.1862 0 1929600 -3572.1862 -3572.1862 -2.2853288 -7.5042004 -2.809729 3.4579429 -3572.1862 0 1929700 -3572.1862 -3572.1862 0.0013106892 -1.1800455 1.4759373 -0.29195973 -3572.1862 0 1929800 -3572.1862 -3572.1862 -0.25147591 -0.44305392 0.056976833 -0.36835064 -3572.1862 0 1929900 -3572.1862 -3572.1862 -0.014142613 -0.016244707 -0.013124917 -0.013058215 -3572.1862 0 1930000 -3572.1862 -3572.1862 0.0028775803 0.00054883795 0.0042759351 0.0038079678 -3572.1862 0 1930100 -3572.1862 -3572.1862 -1.108875e-05 -0.00011410385 0.00017300607 -9.2168469e-05 -3572.1862 0 1930200 -3572.1862 -3572.1862 -3.6097666e-07 1.5659362e-07 -4.8961411e-07 -7.4990951e-07 -3572.1862 0 1930241 -3572.1862 -3572.1862 6.6004633e-07 1.0680809e-06 5.6240639e-08 8.5581744e-07 -3572.1862 0 Loop time of 2.29523 on 1 procs for 1050 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 = -3572.11999827 -3572.18620055 -3572.18620055 Force two-norm initial, final = 21.8781 1.97677e-09 Force max component initial, final = 17.8314 1.12868e-09 Final line search alpha, max atom move = 1 1.12868e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 71.43 Neigh | 0.31773 | 0.31773 | 0.31773 | 0.0 | 13.84 Comm | 0.093512 | 0.093512 | 0.093512 | 0.0 | 4.07 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.06 Other | | 0.2427 | | | 10.58 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: 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 = 262 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 : 1930241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930241 -3570.8265 -3570.8265 6578.7397 -5536.0163 7534.3099 17737.925 -3570.8265 0 1930300 -3570.8943 -3570.8943 1184.8978 1847.0374 1937.0303 -229.37426 -3570.8943 0 1930400 -3570.8972 -3570.8972 -77.59319 45.541599 -204.96414 -73.357028 -3570.8972 0 1930500 -3570.8973 -3570.8973 -11.957734 -29.710445 12.656391 -18.819146 -3570.8973 0 1930600 -3570.8973 -3570.8973 -15.086965 -32.107539 -7.1159928 -6.0373619 -3570.8973 0 1930700 -3570.8973 -3570.8973 -0.49019068 -4.399062 -0.79738159 3.7258716 -3570.8973 0 1930800 -3570.8973 -3570.8973 -0.073163371 -0.47596358 -0.048222016 0.30469548 -3570.8973 0 1930900 -3570.8973 -3570.8973 -0.035673463 0.065323321 -0.072422026 -0.099921683 -3570.8973 0 1931000 -3570.8973 -3570.8973 -0.023667791 0.019985964 -0.044575535 -0.046413801 -3570.8973 0 1931100 -3570.8973 -3570.8973 0.011019282 0.0078758366 0.014060165 0.011121844 -3570.8973 0 1931200 -3570.8973 -3570.8973 -0.0027040191 -0.0040945673 0.0024767311 -0.0064942211 -3570.8973 0 1931300 -3570.8973 -3570.8973 2.2670315e-05 0.001812754 -0.0020239096 0.00027916653 -3570.8973 0 1931400 -3570.8973 -3570.8973 -1.8233601e-06 -4.5383043e-06 -2.5919018e-06 1.6601259e-06 -3570.8973 0 1931500 -3570.8973 -3570.8973 -4.4022401e-08 -4.4429798e-08 -9.0430551e-09 -7.8594351e-08 -3570.8973 0 1931502 -3570.8973 -3570.8973 -2.1652061e-08 -1.4173875e-07 -2.225728e-08 9.9039849e-08 -3570.8973 0 Loop time of 2.72264 on 1 procs for 1261 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 = -3570.82646586 -3570.89729802 -3570.89729802 Force two-norm initial, final = 21.9422 1.9183e-10 Force max component initial, final = 18.7407 1.4981e-10 Final line search alpha, max atom move = 1 1.4981e-10 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 72.90 Neigh | 0.40214 | 0.40214 | 0.40214 | 0.0 | 14.77 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 4.32 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.05 Other | | 0.2164 | | | 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 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 : 1931502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931502 -3569.6722 -3569.6722 5997.7561 -4312.0737 6260.7166 16044.625 -3569.6722 0 1931600 -3569.7291 -3569.7291 -388.45511 282.317 -1535.3409 87.658561 -3569.7291 0 1931700 -3569.7302 -3569.7302 -7.9618288 -13.174002 -11.058178 0.34669378 -3569.7302 0 1931800 -3569.7303 -3569.7303 12.695055 16.821314 5.4326581 15.831193 -3569.7303 0 1931900 -3569.7303 -3569.7303 0.4356656 0.84085886 0.58192066 -0.11578273 -3569.7303 0 1932000 -3569.7303 -3569.7303 0.24036803 0.57216242 0.016544168 0.1323975 -3569.7303 0 1932100 -3569.7303 -3569.7303 -0.031615343 0.03217209 -0.085404009 -0.04161411 -3569.7303 0 1932200 -3569.7303 -3569.7303 -0.015778683 0.089471446 -0.097274534 -0.03953296 -3569.7303 0 1932300 -3569.7303 -3569.7303 0.00076956303 0.0042898295 -0.026715974 0.024734833 -3569.7303 0 1932400 -3569.7303 -3569.7303 0.0004871321 -0.0026394274 0.0044334195 -0.0003325958 -3569.7303 0 1932500 -3569.7303 -3569.7303 0.00051654395 0.00092144525 -4.9673151e-05 0.00067785976 -3569.7303 0 1932543 -3569.7303 -3569.7303 -2.9569068e-05 -8.1209456e-05 0.00020005347 -0.00020755122 -3569.7303 0 Loop time of 1.99761 on 1 procs for 1041 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 = -3569.67218503 -3569.73025509 -3569.73025509 Force two-norm initial, final = 19.4612 6.22858e-07 Force max component initial, final = 16.9559 2.19331e-07 Final line search alpha, max atom move = 1 2.19331e-07 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4586 | 1.4586 | 1.4586 | 0.0 | 73.02 Neigh | 0.28412 | 0.28412 | 0.28412 | 0.0 | 14.22 Comm | 0.071534 | 0.071534 | 0.071534 | 0.0 | 3.58 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.06 Other | | 0.1818 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 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 : 1932543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932543 -3568.7474 -3568.7474 4745.2173 -3265.7694 4614.8177 12886.604 -3568.7474 0 1932600 -3568.7836 -3568.7836 -1424.0809 -2692.8378 -1919.1865 339.78149 -3568.7836 0 1932700 -3568.7852 -3568.7852 9.5308697 -32.463949 40.105244 20.951314 -3568.7852 0 1932800 -3568.7853 -3568.7853 -4.7923402 -1.6831304 -4.4334043 -8.2604858 -3568.7853 0 1932900 -3568.7853 -3568.7853 -0.92934244 1.713399 -6.4070605 1.9056341 -3568.7853 0 1933000 -3568.7853 -3568.7853 -0.098839446 -0.44303791 0.33053067 -0.1840111 -3568.7853 0 1933100 -3568.7853 -3568.7853 -0.22462471 -0.53689938 0.016823243 -0.153798 -3568.7853 0 1933200 -3568.7853 -3568.7853 0.10590084 0.20632162 -0.16237713 0.27375805 -3568.7853 0 1933300 -3568.7853 -3568.7853 0.033342267 0.065060241 0.055283796 -0.020317237 -3568.7853 0 1933400 -3568.7853 -3568.7853 -0.0068230161 -0.0075147565 -0.015663745 0.0027094535 -3568.7853 0 1933500 -3568.7853 -3568.7853 -0.00052797728 0.0033633957 -0.0029484996 -0.0019988279 -3568.7853 0 1933600 -3568.7853 -3568.7853 0.0026989212 0.0027379905 0.0027534243 0.0026053488 -3568.7853 0 1933653 -3568.7853 -3568.7853 -3.7247052e-08 -3.4075951e-06 3.7482314e-07 2.9210308e-06 -3568.7853 0 Loop time of 2.15447 on 1 procs for 1110 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 = -3568.74738329 -3568.78527449 -3568.78527449 Force two-norm initial, final = 15.4446 2.12944e-08 Force max component initial, final = 13.6216 5.92328e-09 Final line search alpha, max atom move = 1 5.92328e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6278 | 1.6278 | 1.6278 | 0.0 | 75.55 Neigh | 0.24769 | 0.24769 | 0.24769 | 0.0 | 11.50 Comm | 0.073289 | 0.073289 | 0.073289 | 0.0 | 3.40 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.06 Other | | 0.2041 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 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 : 1933653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933653 -3568.0976 -3568.0976 3346.9775 -2132.005 3049.349 9123.5884 -3568.0976 0 1933700 -3568.1159 -3568.1159 421.18652 347.77849 550.09931 365.68177 -3568.1159 0 1933800 -3568.1166 -3568.1166 -65.431561 20.126411 -181.02176 -35.399336 -3568.1166 0 1933900 -3568.1166 -3568.1166 4.4506811 6.5241367 4.6387658 2.189141 -3568.1166 0 1934000 -3568.1166 -3568.1166 -1.6872951 -1.4142093 -1.7319337 -1.9157422 -3568.1166 0 1934100 -3568.1166 -3568.1166 13.607951 8.1361315 12.460225 20.227496 -3568.1166 0 1934200 -3568.1166 -3568.1166 0.43206597 0.8380859 0.31643517 0.14167686 -3568.1166 0 1934300 -3568.1166 -3568.1166 0.038136109 -0.005295575 -0.044647297 0.1643512 -3568.1166 0 1934400 -3568.1166 -3568.1166 -0.027888987 0.002448062 -0.066476893 -0.019638129 -3568.1166 0 1934500 -3568.1166 -3568.1166 -0.012906816 -0.040789415 0.0007500428 0.0013189235 -3568.1166 0 1934600 -3568.1166 -3568.1166 -0.0044829031 -0.0032594091 -0.0099076995 -0.00028160088 -3568.1166 0 1934700 -3568.1166 -3568.1166 -0.011678961 -4.3027673e-06 0.0062461647 -0.041278744 -3568.1166 0 Loop time of 1.98968 on 1 procs for 1047 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 = -3568.09756147 -3568.11661398 -3568.11661398 Force two-norm initial, final = 10.8188 4.90994e-05 Force max component initial, final = 9.64577 4.36405e-05 Final line search alpha, max atom move = 1 4.36405e-05 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4507 | 1.4507 | 1.4507 | 0.0 | 72.91 Neigh | 0.28997 | 0.28997 | 0.28997 | 0.0 | 14.57 Comm | 0.068187 | 0.068187 | 0.068187 | 0.0 | 3.43 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.06 Other | | 0.1794 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 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 : 1934700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934700 -3567.7476 -3567.7476 1898.4681 -1159.971 1771.3077 5084.0677 -3567.7476 0 1934800 -3567.7533 -3567.7533 135.70846 -2.6647985 348.2674 61.522786 -3567.7533 0 1934900 -3567.7534 -3567.7534 -43.032144 -7.4292656 -19.963937 -101.70323 -3567.7534 0 1935000 -3567.7534 -3567.7534 -3.4875222 -9.0959881 -0.81763451 -0.5489441 -3567.7534 0 1935100 -3567.7534 -3567.7534 -0.036917271 -0.40412417 0.29462509 -0.0012527324 -3567.7534 0 1935116 -3567.7534 -3567.7534 -0.25035761 -0.16149391 -0.068038914 -0.52154 -3567.7534 0 Loop time of 0.88235 on 1 procs for 416 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 = -3567.74756676 -3567.75338207 -3567.75338207 Force two-norm initial, final = 6.03633 0.000719141 Force max component initial, final = 5.37578 0.00055146 Final line search alpha, max atom move = 1 0.00055146 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56875 | 0.56875 | 0.56875 | 0.0 | 64.46 Neigh | 0.19034 | 0.19034 | 0.19034 | 0.0 | 21.57 Comm | 0.034322 | 0.034322 | 0.034322 | 0.0 | 3.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.08829 | | | 10.01 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935116 -3567.7056 -3567.7056 253.58346 -158.6049 230.65981 688.69547 -3567.7056 0 1935200 -3567.7057 -3567.7057 18.355991 29.089576 12.797903 13.180495 -3567.7057 0 1935300 -3567.7057 -3567.7057 1.6550876 2.5857502 3.1428785 -0.76336589 -3567.7057 0 1935333 -3567.7057 -3567.7057 0.19454596 0.065644737 0.46981266 0.048180488 -3567.7057 0 Loop time of 0.480284 on 1 procs for 217 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 = -3567.70560946 -3567.70572657 -3567.70572657 Force two-norm initial, final = 0.818443 0.00055849 Force max component initial, final = 0.728268 0.000496813 Final line search alpha, max atom move = 1 0.000496813 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33998 | 0.33998 | 0.33998 | 0.0 | 70.79 Neigh | 0.087868 | 0.087868 | 0.087868 | 0.0 | 18.30 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 3.61 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.06 Other | | 0.03476 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1935333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935333 -3567.9713 -3567.9713 -1415.2166 604.002 -1211.7644 -3637.8875 -3567.9713 0 1935400 -3567.9742 -3567.9742 -16.911514 17.755168 88.289294 -156.779 -3567.9742 0 1935500 -3567.9743 -3567.9743 2.4370858 25.222144 22.032028 -39.942914 -3567.9743 0 1935600 -3567.9743 -3567.9743 8.0761969 18.107264 20.001568 -13.880242 -3567.9743 0 1935627 -3567.9743 -3567.9743 -0.92966788 -0.86164526 -0.025114248 -1.9022441 -3567.9743 0 Loop time of 0.644885 on 1 procs for 294 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.97132786 -3567.97429612 -3567.97429612 Force two-norm initial, final = 4.25203 0.00246911 Force max component initial, final = 3.84696 0.00201158 Final line search alpha, max atom move = 1 0.00201158 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38084 | 0.38084 | 0.38084 | 0.0 | 59.06 Neigh | 0.19376 | 0.19376 | 0.19376 | 0.0 | 30.05 Comm | 0.025716 | 0.025716 | 0.025716 | 0.0 | 3.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.05 Other | | 0.04417 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 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 : 1935627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935627 -3568.5392 -3568.5392 -2679.7392 1892.6032 -2489.2171 -7442.6037 -3568.5392 0 1935700 -3568.5522 -3568.5522 -73.462677 -176.53415 -28.017763 -15.836118 -3568.5522 0 1935800 -3568.5526 -3568.5526 -51.470356 -29.090122 -79.333639 -45.987306 -3568.5526 0 1935900 -3568.5526 -3568.5526 1.2201769 0.95624761 1.3606464 1.3436367 -3568.5526 0 1936000 -3568.5526 -3568.5526 0.80091093 4.3738362 -3.5288867 1.5577833 -3568.5526 0 1936100 -3568.5526 -3568.5526 -0.04937596 -0.0097663208 -0.09628634 -0.042075219 -3568.5526 0 1936200 -3568.5526 -3568.5526 -0.0021327729 -0.0046184093 0.0021388906 -0.0039188001 -3568.5526 0 1936300 -3568.5526 -3568.5526 -7.9267947e-05 0.00039044581 0.00078857693 -0.0014168266 -3568.5526 0 1936360 -3568.5526 -3568.5526 0.00015842601 0.00015109836 -6.9611169e-06 0.00033114079 -3568.5526 0 Loop time of 1.56412 on 1 procs for 733 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 = -3568.53919741 -3568.55256992 -3568.55256992 Force two-norm initial, final = 8.85737 3.89345e-07 Force max component initial, final = 7.86988 3.50158e-07 Final line search alpha, max atom move = 1 3.50158e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 72.60 Neigh | 0.23362 | 0.23362 | 0.23362 | 0.0 | 14.94 Comm | 0.061393 | 0.061393 | 0.061393 | 0.0 | 3.93 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1325 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936360 -3569.3897 -3569.3897 -4069.1528 2733.0999 -3860.6769 -11079.881 -3569.3897 0 1936400 -3569.4181 -3569.4181 201.16308 -268.29432 358.80979 512.97376 -3569.4181 0 1936500 -3569.4196 -3569.4196 -56.050104 -145.71608 -101.77001 79.335781 -3569.4196 0 1936600 -3569.4197 -3569.4197 7.6594007 -26.897467 25.748195 24.127475 -3569.4197 0 1936700 -3569.4197 -3569.4197 3.5927219 4.1424412 2.2996122 4.3361122 -3569.4197 0 1936800 -3569.4197 -3569.4197 2.0200516 0.1911026 5.6259007 0.24315158 -3569.4197 0 1936900 -3569.4197 -3569.4197 -0.31655824 -0.27099933 -0.44176357 -0.23691182 -3569.4197 0 1937000 -3569.4197 -3569.4197 -0.65985707 -0.43156482 -0.83567323 -0.71233316 -3569.4197 0 1937100 -3569.4197 -3569.4197 0.0016587409 0.03386566 0.0025459197 -0.031435357 -3569.4197 0 1937200 -3569.4197 -3569.4197 -0.0049599739 -0.018557706 -0.013696629 0.017374413 -3569.4197 0 1937300 -3569.4197 -3569.4197 6.3720732e-05 9.1928354e-05 6.601242e-05 3.3221422e-05 -3569.4197 0 1937354 -3569.4197 -3569.4197 2.3190596e-07 7.694893e-06 -4.2404558e-06 -2.7587193e-06 -3569.4197 0 Loop time of 2.18642 on 1 procs for 994 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 = -3569.38967749 -3569.41965845 -3569.41965845 Force two-norm initial, final = 13.2126 2.38443e-08 Force max component initial, final = 11.7146 8.13387e-09 Final line search alpha, max atom move = 1 8.13387e-09 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.626 | 1.626 | 1.626 | 0.0 | 74.37 Neigh | 0.31566 | 0.31566 | 0.31566 | 0.0 | 14.44 Comm | 0.081416 | 0.081416 | 0.081416 | 0.0 | 3.72 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.06 Other | | 0.1619 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 213 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 : 1937354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937354 -3570.4829 -3570.4829 -5106.3445 3682.1136 -5114.9942 -13886.153 -3570.4829 0 1937400 -3570.5293 -3570.5293 -553.34206 -692.89711 -124.95307 -842.176 -3570.5293 0 1937500 -3570.5314 -3570.5314 -102.40208 -195.47868 -62.792876 -48.934682 -3570.5314 0 1937600 -3570.5315 -3570.5315 -15.966212 -12.120603 -5.544012 -30.234021 -3570.5315 0 1937700 -3570.5315 -3570.5315 3.4729925 6.0916299 0.80475932 3.5225881 -3570.5315 0 1937800 -3570.5315 -3570.5315 -15.577515 -24.37517 -4.6444043 -17.712972 -3570.5315 0 1937900 -3570.5315 -3570.5315 0.12141149 0.18641517 0.6402773 -0.462458 -3570.5315 0 1938000 -3570.5315 -3570.5315 0.0046557201 0.0019955914 0.0090853502 0.0028862188 -3570.5315 0 1938100 -3570.5315 -3570.5315 -0.00018028281 -0.00017352084 -0.00017654354 -0.00019078404 -3570.5315 0 1938178 -3570.5315 -3570.5315 8.9542045e-08 1.1442467e-07 8.5470969e-08 6.8730496e-08 -3570.5315 0 Loop time of 2.05959 on 1 procs for 824 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 = -3570.4828783 -3570.53147329 -3570.53147329 Force two-norm initial, final = 16.7244 2.14347e-10 Force max component initial, final = 14.6792 1.20923e-10 Final line search alpha, max atom move = 1 1.20923e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 72.78 Neigh | 0.28944 | 0.28944 | 0.28944 | 0.0 | 14.05 Comm | 0.090417 | 0.090417 | 0.090417 | 0.0 | 4.39 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.1795 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 226 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938178 -3571.7407 -3571.7407 -5848.9785 4671.0981 -6279.7005 -15938.333 -3571.7407 0 1938200 -3571.7968 -3571.7968 -305.30468 -454.96764 -340.02282 -120.92358 -3571.7968 0 1938300 -3571.8045 -3571.8045 56.786428 193.28057 -17.373807 -5.5474796 -3571.8045 0 1938400 -3571.8045 -3571.8045 -12.638339 2.3274185 -34.787642 -5.4547939 -3571.8045 0 1938500 -3571.8045 -3571.8045 -16.713194 -17.644832 -27.099839 -5.3949101 -3571.8045 0 1938600 -3571.8045 -3571.8045 0.27025465 0.26246128 -1.1337384 1.682041 -3571.8045 0 1938700 -3571.8045 -3571.8045 0.46284447 0.65537691 -0.12094206 0.85409856 -3571.8045 0 1938800 -3571.8045 -3571.8045 -1.353033 -3.633686 -0.11553626 -0.30987669 -3571.8045 0 1938900 -3571.8045 -3571.8045 0.54961605 0.4661728 0.96077653 0.22189882 -3571.8045 0 1939000 -3571.8045 -3571.8045 -0.090911366 0.32767778 -0.049240505 -0.55117138 -3571.8045 0 1939100 -3571.8045 -3571.8045 -0.11428453 -0.028109115 -0.18298195 -0.13176252 -3571.8045 0 1939169 -3571.8045 -3571.8045 0.10598631 0.20213222 0.054853425 0.060973282 -3571.8045 0 Loop time of 1.93712 on 1 procs for 991 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 = -3571.74068993 -3571.8044902 -3571.8044902 Force two-norm initial, final = 19.4383 0.000242361 Force max component initial, final = 16.8449 0.00021355 Final line search alpha, max atom move = 1 0.00021355 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 74.80 Neigh | 0.25727 | 0.25727 | 0.25727 | 0.0 | 13.28 Comm | 0.067409 | 0.067409 | 0.067409 | 0.0 | 3.48 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.06 Other | | 0.1619 | | | 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: 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 = 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 : 1939169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939169 -3573.031 -3573.031 -5899.9728 5720.8819 -7401.3219 -16019.479 -3573.031 0 1939200 -3573.0907 -3573.0907 -1670.2645 -676.04589 -2549.2855 -1785.4619 -3573.0907 0 1939300 -3573.0965 -3573.0965 -64.838488 2.5228185 -239.3288 42.290515 -3573.0965 0 1939400 -3573.0967 -3573.0967 7.3008881 1.6460565 11.596154 8.6604535 -3573.0967 0 1939500 -3573.0967 -3573.0967 -3.8386757 -5.2472335 -2.5979237 -3.6708699 -3573.0967 0 1939600 -3573.0967 -3573.0967 8.424217 -0.32595299 2.5167451 23.081859 -3573.0967 0 1939700 -3573.0967 -3573.0967 0.25171014 0.52877036 0.054778896 0.17158117 -3573.0967 0 1939800 -3573.0967 -3573.0967 -0.1597757 -0.092214645 -0.16338096 -0.22373148 -3573.0967 0 1939900 -3573.0967 -3573.0967 0.023314729 0.034024932 0.060300995 -0.02438174 -3573.0967 0 1939923 -3573.0967 -3573.0967 0.061984868 0.13711161 0.0022797315 0.046563261 -3573.0967 0 Loop time of 1.67947 on 1 procs for 754 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 = -3573.03099317 -3573.09670481 -3573.09670481 Force two-norm initial, final = 20.2614 0.000181785 Force max component initial, final = 16.9266 0.000144815 Final line search alpha, max atom move = 1 0.000144815 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 65.34 Neigh | 0.3632 | 0.3632 | 0.3632 | 0.0 | 21.63 Comm | 0.096308 | 0.096308 | 0.096308 | 0.0 | 5.73 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.06 Other | | 0.1214 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 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 : 1939923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939923 -3574.1322 -3574.1322 -4833.9871 6932.1338 -8223.9427 -13210.152 -3574.1322 0 1940000 -3574.1785 -3574.1785 -156.19286 -927.24281 226.01748 232.64674 -3574.1785 0 1940100 -3574.1791 -3574.1791 -13.155196 -33.398678 -15.375596 9.3086852 -3574.1791 0 1940200 -3574.1791 -3574.1791 -9.5852466 -8.5690703 -15.099934 -5.0867355 -3574.1791 0 1940300 -3574.1791 -3574.1791 -2.7263219 -0.76644122 -5.5206162 -1.8919082 -3574.1791 0 1940400 -3574.1791 -3574.1791 -0.076768318 0.071918615 -0.073257373 -0.2289662 -3574.1791 0 1940500 -3574.1791 -3574.1791 0.0045301214 0.0073715326 0.0058559044 0.00036292706 -3574.1791 0 1940600 -3574.1791 -3574.1791 -0.00094996374 -0.0029645824 0.0016636664 -0.0015489752 -3574.1791 0 1940700 -3574.1791 -3574.1791 4.3180914e-07 5.7403449e-07 1.8046806e-06 -1.0832877e-06 -3574.1791 0 1940800 -3574.1791 -3574.1791 6.5042794e-08 1.0226608e-07 -8.4032454e-08 1.7689476e-07 -3574.1791 0 1940851 -3574.1791 -3574.1791 -2.3509002e-08 8.3066721e-08 6.7030329e-10 -1.5426403e-07 -3574.1791 0 Loop time of 2.10613 on 1 procs for 928 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 = -3574.13220016 -3574.17908923 -3574.17908923 Force two-norm initial, final = 18.5088 2.12123e-10 Force max component initial, final = 13.9548 1.6297e-10 Final line search alpha, max atom move = 1 1.6297e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5354 | 1.5354 | 1.5354 | 0.0 | 72.90 Neigh | 0.3137 | 0.3137 | 0.3137 | 0.0 | 14.89 Comm | 0.084104 | 0.084104 | 0.084104 | 0.0 | 3.99 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.05 Other | | 0.1716 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1940851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940851 -3574.7323 -3574.7323 -2541.2408 8067.7642 -8618.3108 -7073.1759 -3574.7323 0 1940900 -3574.7466 -3574.7466 101.69655 158.48237 23.041795 123.56549 -3574.7466 0 1941000 -3574.7473 -3574.7473 -32.814911 -94.486537 1.1151946 -5.0733897 -3574.7473 0 1941100 -3574.7473 -3574.7473 -1.0492784 -0.21954103 -0.55532443 -2.3729698 -3574.7473 0 1941200 -3574.7473 -3574.7473 -0.31560553 -0.99269898 0.42987582 -0.38399344 -3574.7473 0 1941300 -3574.7473 -3574.7473 2.2358575 3.9167651 0.10102389 2.6897834 -3574.7473 0 1941400 -3574.7473 -3574.7473 0.004899706 0.018379832 0.019006874 -0.022687588 -3574.7473 0 1941486 -3574.7473 -3574.7473 -0.00021276306 -0.0041008635 0.0009340005 0.0025285738 -3574.7473 0 Loop time of 1.34617 on 1 procs for 635 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 = -3574.73225223 -3574.74726577 -3574.74726577 Force two-norm initial, final = 14.7212 5.61682e-06 Force max component initial, final = 9.10241 4.32967e-06 Final line search alpha, max atom move = 1 4.32967e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92727 | 0.92727 | 0.92727 | 0.0 | 68.88 Neigh | 0.25831 | 0.25831 | 0.25831 | 0.0 | 19.19 Comm | 0.05185 | 0.05185 | 0.05185 | 0.0 | 3.85 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1078 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1941486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941486 -3574.4923 -3574.4923 1246.1939 8858.2451 -8209.078 3089.4146 -3574.4923 0 1941500 -3574.4964 -3574.4964 -472.16308 -42.434532 -86.047033 -1288.0077 -3574.4964 0 1941600 -3574.4968 -3574.4968 -6.3470365 -7.0775209 -6.221063 -5.7425257 -3574.4968 0 1941700 -3574.4968 -3574.4968 2.2011819 4.5116424 1.4120487 0.67985442 -3574.4968 0 1941800 -3574.4968 -3574.4968 0.27483394 0.40724964 0.25201705 0.16523512 -3574.4968 0 1941900 -3574.4968 -3574.4968 0.45654491 -0.01905896 0.48121206 0.90748162 -3574.4968 0 1942000 -3574.4968 -3574.4968 0.064118429 -0.022120102 0.20990905 0.0045663424 -3574.4968 0 1942100 -3574.4968 -3574.4968 0.027597544 0.022355909 0.061589467 -0.0011527445 -3574.4968 0 1942200 -3574.4968 -3574.4968 0.02098236 -0.067224318 0.089692046 0.040479351 -3574.4968 0 1942246 -3574.4968 -3574.4968 -0.0012658984 -0.0041972962 -0.0034970033 0.0038966044 -3574.4968 0 Loop time of 1.57369 on 1 procs for 760 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 = -3574.49234403 -3574.49680889 -3574.49680889 Force two-norm initial, final = 13.2045 1.82643e-05 Force max component initial, final = 9.35491 4.43179e-06 Final line search alpha, max atom move = 1 4.43179e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 73.02 Neigh | 0.19828 | 0.19828 | 0.19828 | 0.0 | 12.60 Comm | 0.063506 | 0.063506 | 0.063506 | 0.0 | 4.04 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.06 Other | | 0.1616 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 156 Dangerous builds = 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 : 1942246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942246 -3573.2072 -3573.2072 5991.675 8824.076 -7076.0752 16227.024 -3573.2072 0 1942300 -3573.267 -3573.267 108.68694 64.954978 117.46057 143.64528 -3573.267 0 1942400 -3573.2701 -3573.2701 -90.186118 -408.84565 180.51683 -42.22953 -3573.2701 0 1942500 -3573.2702 -3573.2702 -13.652488 -56.289419 21.562091 -6.2301356 -3573.2702 0 1942600 -3573.2702 -3573.2702 -5.0894213 -6.4152996 -18.428469 9.5755047 -3573.2702 0 1942700 -3573.2702 -3573.2702 -3.8343916 5.286808 -8.2328312 -8.5571517 -3573.2702 0 1942800 -3573.2702 -3573.2702 -0.25892652 1.024082 -1.8700614 0.069199862 -3573.2702 0 1942900 -3573.2702 -3573.2702 0.94453714 1.0531882 1.4290652 0.351358 -3573.2702 0 1942927 -3573.2702 -3573.2702 0.39719066 0.038273187 0.59273001 0.5605688 -3573.2702 0 Loop time of 1.7879 on 1 procs for 681 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 = -3573.20715259 -3573.27023386 -3573.27023386 Force two-norm initial, final = 21.5669 0.000972648 Force max component initial, final = 17.1376 0.000626259 Final line search alpha, max atom move = 1 0.000626259 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 64.22 Neigh | 0.39674 | 0.39674 | 0.39674 | 0.0 | 22.19 Comm | 0.074614 | 0.074614 | 0.074614 | 0.0 | 4.17 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.05 Other | | 0.1671 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 238 Dangerous builds = 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 : 1942927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942927 -3570.9719 -3570.9719 10795.527 7950.9732 -5343.2342 29778.841 -3570.9719 0 1943000 -3571.1626 -3571.1626 -1299.1665 -425.80082 -2362.6382 -1109.0604 -3571.1626 0 1943100 -3571.1649 -3571.1649 18.746291 25.362472 19.251798 11.624601 -3571.1649 0 1943200 -3571.165 -3571.165 -5.6673579 -3.0232373 -10.066694 -3.9121425 -3571.165 0 1943300 -3571.165 -3571.165 1.7526418 4.2197076 -0.73149354 1.7697113 -3571.165 0 1943400 -3571.165 -3571.165 8.088261 7.5617241 4.1736875 12.529371 -3571.165 0 1943500 -3571.165 -3571.165 0.024451196 0.017908584 -0.099858085 0.15530309 -3571.165 0 1943600 -3571.165 -3571.165 0.042069378 0.016263818 -0.15821054 0.26815485 -3571.165 0 1943700 -3571.165 -3571.165 0.098118312 -0.067582356 0.05405258 0.30788471 -3571.165 0 1943800 -3571.165 -3571.165 0.001041401 0.00078495093 0.0015594997 0.00077975244 -3571.165 0 1943843 -3571.165 -3571.165 -0.00018504031 -0.0001259522 -0.00022345475 -0.00020571399 -3571.165 0 Loop time of 2.11865 on 1 procs for 916 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 = -3570.97189941 -3571.16500642 -3571.16500642 Force two-norm initial, final = 34.4358 4.54076e-07 Force max component initial, final = 31.4567 2.36168e-07 Final line search alpha, max atom move = 1 2.36168e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.536 | 1.536 | 1.536 | 0.0 | 72.50 Neigh | 0.31964 | 0.31964 | 0.31964 | 0.0 | 15.09 Comm | 0.077965 | 0.077965 | 0.077965 | 0.0 | 3.68 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.07 Other | | 0.1834 | | | 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: 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 = 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 : 1943843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943843 -3568.1503 -3568.1503 14151.586 6054.4931 -3592.8661 39993.132 -3568.1503 0 1943900 -3568.4634 -3568.4634 1400.2408 -855.99553 1975.9632 3080.7546 -3568.4634 0 1944000 -3568.4784 -3568.4784 -208.48033 -181.7811 -10.877812 -432.78207 -3568.4784 0 1944100 -3568.4798 -3568.4798 -7.7332422 -17.686725 7.1022676 -12.615269 -3568.4798 0 1944200 -3568.4798 -3568.4798 -5.738881 3.3971859 -4.6794785 -15.93435 -3568.4798 0 1944300 -3568.4798 -3568.4798 34.275015 -13.015053 86.293194 29.546905 -3568.4798 0 1944400 -3568.4798 -3568.4798 -1.2921242 -2.0315813 -0.55132473 -1.2934667 -3568.4798 0 1944500 -3568.4798 -3568.4798 0.0060098789 0.0058347536 0.017532543 -0.0053376596 -3568.4798 0 1944600 -3568.4798 -3568.4798 -6.7502084e-05 0.00046721947 -0.00063542745 -3.4298279e-05 -3568.4798 0 1944700 -3568.4798 -3568.4798 5.6401306e-07 -6.4535752e-07 1.3937174e-06 9.4367932e-07 -3568.4798 0 1944800 -3568.4798 -3568.4798 -5.1648426e-08 -1.7948557e-07 -2.0698296e-08 4.5238584e-08 -3568.4798 0 1944844 -3568.4798 -3568.4798 8.5345334e-10 1.3801051e-08 -6.0368315e-08 4.9127623e-08 -3568.4798 0 Loop time of 2.55824 on 1 procs for 1001 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 = -3568.1503374 -3568.47980237 -3568.47980237 Force two-norm initial, final = 44.8052 9.13195e-11 Force max component initial, final = 42.2628 6.38309e-11 Final line search alpha, max atom move = 1 6.38309e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7326 | 1.7326 | 1.7326 | 0.0 | 67.73 Neigh | 0.48154 | 0.48154 | 0.48154 | 0.0 | 18.82 Comm | 0.091203 | 0.091203 | 0.091203 | 0.0 | 3.57 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.05 Other | | 0.2512 | | | 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: 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 = 310 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 : 1944844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944844 -3565.1476 -3565.1476 15738.649 4021.3635 -2193.6805 45388.265 -3565.1476 0 1944900 -3565.5355 -3565.5355 195.76219 -3.0798378 922.23676 -331.87035 -3565.5355 0 1945000 -3565.5544 -3565.5544 -130.59975 -118.79334 -141.79273 -131.21318 -3565.5544 0 1945100 -3565.5545 -3565.5545 11.038095 -4.9582456 354.90783 -316.8353 -3565.5545 0 1945200 -3565.5545 -3565.5545 0.55840341 0.86592451 0.40228145 0.40700426 -3565.5545 0 1945300 -3565.5545 -3565.5545 -1.2578562 -2.0140155 -0.47512167 -1.2844313 -3565.5545 0 1945400 -3565.5545 -3565.5545 -0.19420032 -0.34225497 0.030357941 -0.27070392 -3565.5545 0 1945500 -3565.5545 -3565.5545 0.21880562 0.20677543 0.15778471 0.29185671 -3565.5545 0 1945600 -3565.5545 -3565.5545 0.0033673123 -0.061946673 0.051649476 0.020399134 -3565.5545 0 1945700 -3565.5545 -3565.5545 -1.2548681e-05 -6.0792404e-06 -2.6056377e-05 -5.5104252e-06 -3565.5545 0 1945800 -3565.5545 -3565.5545 1.5006304e-07 1.0360354e-06 -3.5118847e-07 -2.3465776e-07 -3565.5545 0 1945834 -3565.5545 -3565.5545 -4.1153759e-08 -7.7317436e-08 -7.3182169e-09 -3.8825624e-08 -3565.5545 0 Loop time of 2.01094 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3565.14756663 -3565.55447343 -3565.55447343 Force two-norm initial, final = 50.3527 1.39208e-10 Force max component initial, final = 47.989 8.1805e-11 Final line search alpha, max atom move = 1 8.1805e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 74.28 Neigh | 0.24495 | 0.24495 | 0.24495 | 0.0 | 12.18 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 3.83 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.07 Other | | 0.1936 | | | 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: 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 = 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 : 1945834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945834 -3562.239 -3562.239 15700.788 1785.4477 -1183.5217 46500.438 -3562.239 0 1945900 -3562.6454 -3562.6454 554.42781 2268.6392 1159.4788 -1764.8345 -3562.6454 0 1946000 -3562.6554 -3562.6554 -19.372588 45.975948 -124.93358 20.839866 -3562.6554 0 1946100 -3562.6559 -3562.6559 -167.22921 -300.77502 -268.58762 67.675002 -3562.6559 0 1946200 -3562.656 -3562.656 24.878459 23.549396 24.039027 27.046953 -3562.656 0 1946300 -3562.656 -3562.656 -2.7514622 -5.2569913 -4.8639928 1.8665976 -3562.656 0 1946400 -3562.656 -3562.656 -0.005796134 0.0108773 0.019641726 -0.047907428 -3562.656 0 1946500 -3562.656 -3562.656 -0.0072282592 0.097332262 -0.072635549 -0.04638149 -3562.656 0 1946600 -3562.656 -3562.656 7.0399268e-05 -0.00043075435 -2.1911344e-05 0.0006638635 -3562.656 0 1946700 -3562.656 -3562.656 -2.0626528e-08 -5.3142947e-08 5.7894363e-08 -6.6631001e-08 -3562.656 0 1946800 -3562.656 -3562.656 8.7111039e-08 1.6306192e-07 -4.5025555e-08 1.4329675e-07 -3562.656 0 1946818 -3562.656 -3562.656 -1.205619e-07 -3.6106134e-07 -5.3321879e-08 5.269751e-08 -3562.656 0 Loop time of 2.1538 on 1 procs for 984 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.23904446 -3562.65596453 -3562.65596453 Force two-norm initial, final = 51.3655 3.99096e-10 Force max component initial, final = 49.1941 3.82261e-10 Final line search alpha, max atom move = 1 3.82261e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5182 | 1.5182 | 1.5182 | 0.0 | 70.49 Neigh | 0.34575 | 0.34575 | 0.34575 | 0.0 | 16.05 Comm | 0.086046 | 0.086046 | 0.086046 | 0.0 | 4.00 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.07 Other | | 0.202 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1946818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946818 -3559.5752 -3559.5752 14753.707 217.29991 -524.114 44567.935 -3559.5752 0 1946900 -3559.95 -3559.95 -1842.9561 -793.45511 -2753.5741 -1981.839 -3559.95 0 1947000 -3559.9521 -3559.9521 -76.541408 1.765413 21.708746 -253.09838 -3559.9521 0 1947100 -3559.9522 -3559.9522 -14.756046 -22.985263 -12.947008 -8.3358664 -3559.9522 0 1947200 -3559.9522 -3559.9522 -2.5665086 -1.8080733 -1.6132385 -4.2782139 -3559.9522 0 1947300 -3559.9522 -3559.9522 -0.6021741 -0.9784907 4.7974651 -5.6254967 -3559.9522 0 1947400 -3559.9522 -3559.9522 0.23212311 0.28705493 0.25642519 0.15288921 -3559.9522 0 1947500 -3559.9522 -3559.9522 -0.011669088 0.11804283 0.03016452 -0.18321461 -3559.9522 0 1947600 -3559.9522 -3559.9522 0.0029223407 0.003300509 0.0033380603 0.0021284528 -3559.9522 0 1947602 -3559.9522 -3559.9522 0.00067677185 -0.0026092992 -0.0014401483 0.006079763 -3559.9522 0 Loop time of 1.86672 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.57518166 -3559.95222587 -3559.95222587 Force two-norm initial, final = 49.1556 7.34164e-06 Force max component initial, final = 47.1792 6.43566e-06 Final line search alpha, max atom move = 1 6.43566e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 64.13 Neigh | 0.42893 | 0.42893 | 0.42893 | 0.0 | 22.98 Comm | 0.077867 | 0.077867 | 0.077867 | 0.0 | 4.17 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 0.10 Other | | 0.1607 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 327 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 : 1947602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947602 -3557.2099 -3557.2099 13386.086 -690.72677 -174.69018 41023.674 -3557.2099 0 1947700 -3557.52 -3557.52 -75.709217 -238.89655 56.643367 -44.874466 -3557.52 0 1947800 -3557.5261 -3557.5261 -104.72393 -185.12905 -205.71562 76.672864 -3557.5261 0 1947900 -3557.5262 -3557.5262 -4.0471286 -4.8786857 -3.2859339 -3.9767661 -3557.5262 0 1948000 -3557.5262 -3557.5262 -19.314735 -18.40374 -13.227918 -26.312547 -3557.5262 0 1948100 -3557.5262 -3557.5262 0.28716183 2.0171138 -0.49485132 -0.66077699 -3557.5262 0 1948200 -3557.5262 -3557.5262 -0.067638846 -0.099178201 0.091367979 -0.19510632 -3557.5262 0 1948300 -3557.5262 -3557.5262 0.0027709998 -0.035875782 0.012686964 0.031501818 -3557.5262 0 1948400 -3557.5262 -3557.5262 2.4159759e-05 2.2186869e-05 -0.00054861959 0.000598912 -3557.5262 0 1948419 -3557.5262 -3557.5262 -4.7497386e-06 -1.5647039e-05 -8.1388254e-06 9.5366486e-06 -3557.5262 0 Loop time of 1.855 on 1 procs for 817 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.20990115 -3557.52619084 -3557.52619084 Force two-norm initial, final = 45.2109 3.38062e-08 Force max component initial, final = 43.4536 1.65849e-08 Final line search alpha, max atom move = 1 1.65849e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 66.28 Neigh | 0.38236 | 0.38236 | 0.38236 | 0.0 | 20.61 Comm | 0.076551 | 0.076551 | 0.076551 | 0.0 | 4.13 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.06 Other | | 0.1651 | | | 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: 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 = 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 : 1948419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948419 -3555.1632 -3555.1632 11913.392 -1073.7536 4.0119798 36809.917 -3555.1632 0 1948500 -3555.4121 -3555.4121 142.34134 -267.76625 878.46964 -183.67935 -3555.4121 0 1948600 -3555.4141 -3555.4141 168.13866 196.23606 178.03113 130.14878 -3555.4141 0 1948700 -3555.4142 -3555.4142 -6.4402752 -101.49621 -35.062079 117.23747 -3555.4142 0 1948800 -3555.4142 -3555.4142 -1.4909564 2.4122831 -0.76635719 -6.118795 -3555.4142 0 1948900 -3555.4142 -3555.4142 0.8262036 1.0933066 -2.9331755 4.3184797 -3555.4142 0 1949000 -3555.4142 -3555.4142 0.10384881 0.087758823 0.13590355 0.08788406 -3555.4142 0 1949100 -3555.4142 -3555.4142 -0.0063494034 -0.02069555 -0.066682092 0.068329432 -3555.4142 0 1949200 -3555.4142 -3555.4142 -1.8861171e-05 -2.0351494e-05 -1.938796e-05 -1.6844059e-05 -3555.4142 0 1949288 -3555.4142 -3555.4142 1.1492685e-07 1.0414196e-07 1.4807872e-07 9.2559873e-08 -3555.4142 0 Loop time of 1.95 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 = -3555.16320389 -3555.41419263 -3555.41419263 Force two-norm initial, final = 40.5239 2.82283e-10 Force max component initial, final = 39.0127 1.57015e-10 Final line search alpha, max atom move = 1 1.57015e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 68.73 Neigh | 0.34814 | 0.34814 | 0.34814 | 0.0 | 17.85 Comm | 0.078805 | 0.078805 | 0.078805 | 0.0 | 4.04 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.07 Other | | 0.1812 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 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 : 1949288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949288 -3553.4327 -3553.4327 9940.0781 -1630.2905 130.29768 31320.227 -3553.4327 0 1949300 -3553.5828 -3553.5828 141.22025 0.27019179 965.14534 -541.75477 -3553.5828 0 1949400 -3553.6179 -3553.6179 -415.19251 -363.02021 -1287.2633 404.70597 -3553.6179 0 1949500 -3553.6186 -3553.6186 -5.9365858 -15.710358 1.2274623 -3.3268617 -3553.6186 0 1949600 -3553.6186 -3553.6186 -0.81588124 -7.2622428 -0.19593051 5.0105296 -3553.6186 0 1949700 -3553.6186 -3553.6186 5.9333727 9.6070776 1.8119398 6.3811007 -3553.6186 0 1949800 -3553.6186 -3553.6186 -0.00038867187 0.013468061 0.031923538 -0.046557615 -3553.6186 0 1949900 -3553.6186 -3553.6186 -0.0025046268 -0.00071781929 -0.0031672683 -0.0036287928 -3553.6186 0 1949984 -3553.6186 -3553.6186 -0.00062909473 -0.00032322541 -0.00084507735 -0.00071898143 -3553.6186 0 Loop time of 1.52407 on 1 procs for 696 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.43272316 -3553.61863393 -3553.61863393 Force two-norm initial, final = 34.522 1.2277e-06 Force max component initial, final = 33.2122 8.96496e-07 Final line search alpha, max atom move = 1 8.96496e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 69.31 Neigh | 0.26545 | 0.26545 | 0.26545 | 0.0 | 17.42 Comm | 0.061467 | 0.061467 | 0.061467 | 0.0 | 4.03 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.07 Other | | 0.1396 | | | 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: 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 = 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 : 1949984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949984 -3551.9964 -3551.9964 8179.6784 -1795.9565 157.11689 26177.875 -3551.9964 0 1950000 -3552.1094 -3552.1094 4289.8493 7220.3789 3106.488 2542.681 -3552.1094 0 1950100 -3552.1274 -3552.1274 -30.30677 -221.23949 -186.48721 316.8064 -3552.1274 0 1950200 -3552.1277 -3552.1277 -52.870935 -97.425015 19.381673 -80.569465 -3552.1277 0 1950300 -3552.1277 -3552.1277 -25.340197 -9.5820209 -18.377369 -48.0612 -3552.1277 0 1950400 -3552.1277 -3552.1277 -0.010052263 -1.2678226 0.50073512 0.73693074 -3552.1277 0 1950500 -3552.1277 -3552.1277 -0.27437382 -1.2986684 1.5635153 -1.0879683 -3552.1277 0 1950600 -3552.1277 -3552.1277 -0.054342424 -0.23510417 -0.24056387 0.31264077 -3552.1277 0 1950681 -3552.1277 -3552.1277 -0.038232572 -0.26247544 -0.09738909 0.24516681 -3552.1277 0 Loop time of 1.57141 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.99643076 -3552.12773318 -3552.12773318 Force two-norm initial, final = 28.8726 0.000450481 Force max component initial, final = 27.7721 0.000278582 Final line search alpha, max atom move = 1 0.000278582 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 66.91 Neigh | 0.31423 | 0.31423 | 0.31423 | 0.0 | 20.00 Comm | 0.064577 | 0.064577 | 0.064577 | 0.0 | 4.11 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.07 Other | | 0.1398 | | | 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: 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 = 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 : 1950681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950681 -3550.8407 -3550.8407 6630.036 -1521.6313 208.10115 21203.638 -3550.8407 0 1950700 -3550.9163 -3550.9163 1182.7259 1885.6734 1386.1637 276.34064 -3550.9163 0 1950800 -3550.927 -3550.927 -55.99759 -93.161327 -75.591486 0.76004456 -3550.927 0 1950900 -3550.9277 -3550.9277 -35.555617 -66.522926 -44.950577 4.8066527 -3550.9277 0 1951000 -3550.9278 -3550.9278 -16.809721 -18.805189 -0.49559749 -31.128375 -3550.9278 0 1951100 -3550.9278 -3550.9278 0.2619205 -0.20651309 1.2081442 -0.21586963 -3550.9278 0 1951200 -3550.9278 -3550.9278 -0.0010679951 -0.056414265 -0.030041562 0.083251842 -3550.9278 0 1951300 -3550.9278 -3550.9278 -0.048501189 0.016177913 -0.085901364 -0.075780116 -3550.9278 0 1951400 -3550.9278 -3550.9278 -0.0043641913 -0.006358877 -0.0059402288 -0.00079346805 -3550.9278 0 1951485 -3550.9278 -3550.9278 8.5038707e-07 7.6070209e-07 8.3503868e-07 9.5542044e-07 -3550.9278 0 Loop time of 1.72076 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 = -3550.84069953 -3550.92776747 -3550.92776747 Force two-norm initial, final = 23.3834 1.73282e-09 Force max component initial, final = 22.5038 1.01401e-09 Final line search alpha, max atom move = 1 1.01401e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 70.20 Neigh | 0.28446 | 0.28446 | 0.28446 | 0.0 | 16.53 Comm | 0.068439 | 0.068439 | 0.068439 | 0.0 | 3.98 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.07 Other | | 0.1585 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 224 Dangerous builds = 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 : 1951485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951485 -3549.9516 -3549.9516 4946.3413 -1447.0941 26.273937 16259.844 -3549.9516 0 1951500 -3549.9948 -3549.9948 -1880.9562 4786.6975 -5167.4662 -5262.0999 -3549.9948 0 1951600 -3550.0037 -3550.0037 50.994252 160.47514 147.5577 -155.05008 -3550.0037 0 1951700 -3550.0038 -3550.0038 24.790227 47.585334 -48.466014 75.25136 -3550.0038 0 1951800 -3550.0038 -3550.0038 -13.499503 -12.167513 -19.561241 -8.7697547 -3550.0038 0 1951900 -3550.0038 -3550.0038 -4.1770665 -20.039101 -4.0699846 11.577886 -3550.0038 0 1952000 -3550.0038 -3550.0038 -0.45840096 -0.99342344 -0.80331299 0.42153355 -3550.0038 0 1952100 -3550.0038 -3550.0038 -0.15247275 -0.17144244 -0.14678507 -0.13919074 -3550.0038 0 1952200 -3550.0038 -3550.0038 0.0011326736 -0.012428496 0.009358367 0.0064681501 -3550.0038 0 1952300 -3550.0038 -3550.0038 0.0005800844 0.00030221561 0.00081280139 0.0006252362 -3550.0038 0 1952400 -3550.0038 -3550.0038 9.4585047e-06 0.0001613445 -0.00023380471 0.00010083573 -3550.0038 0 1952446 -3550.0038 -3550.0038 3.940049e-06 1.3060139e-06 -3.095959e-06 1.3610092e-05 -3550.0038 0 Loop time of 2.0494 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.95163936 -3550.0037746 -3550.0037746 Force two-norm initial, final = 17.9539 1.50583e-08 Force max component initial, final = 17.2626 1.44494e-08 Final line search alpha, max atom move = 1 1.44494e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 71.10 Neigh | 0.31614 | 0.31614 | 0.31614 | 0.0 | 15.43 Comm | 0.081909 | 0.081909 | 0.081909 | 0.0 | 4.00 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.02 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.07 Other | | 0.1926 | | | 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: 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 = 248 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 : 1952446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952446 -3549.3153 -3549.3153 3537.6568 -1032.8223 103.81437 11541.978 -3549.3153 0 1952500 -3549.3409 -3549.3409 -128.73305 -15.162513 -467.05921 96.022584 -3549.3409 0 1952600 -3549.3422 -3549.3422 5.7708323 -73.800128 74.251193 16.861432 -3549.3422 0 1952700 -3549.3422 -3549.3422 -20.114364 6.0077699 -32.024837 -34.326025 -3549.3422 0 1952800 -3549.3422 -3549.3422 -1.68784 -0.19900767 -2.6878844 -2.1766279 -3549.3422 0 1952900 -3549.3422 -3549.3422 0.38318561 -0.26294032 0.30217684 1.1103203 -3549.3422 0 1953000 -3549.3422 -3549.3422 -0.8440407 -0.59701935 -0.97451818 -0.96058457 -3549.3422 0 1953100 -3549.3422 -3549.3422 0.17512588 0.21720273 0.19058708 0.11758783 -3549.3422 0 1953200 -3549.3422 -3549.3422 -0.027627056 -0.15162126 0.084999277 -0.016259184 -3549.3422 0 1953300 -3549.3422 -3549.3422 1.3536781e-05 -9.6344493e-05 9.0843032e-05 4.6111804e-05 -3549.3422 0 1953400 -3549.3422 -3549.3422 1.4951665e-05 1.3864474e-05 1.4676948e-05 1.6313573e-05 -3549.3422 0 1953442 -3549.3422 -3549.3422 -1.2953977e-06 -1.7599925e-06 -1.0558095e-06 -1.0703911e-06 -3549.3422 0 Loop time of 2.03237 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 = -3549.3153025 -3549.34221449 -3549.34221449 Force two-norm initial, final = 12.7485 3.25678e-09 Force max component initial, final = 12.2569 1.86938e-09 Final line search alpha, max atom move = 1 1.86938e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4824 | 1.4824 | 1.4824 | 0.0 | 72.94 Neigh | 0.27469 | 0.27469 | 0.27469 | 0.0 | 13.52 Comm | 0.079352 | 0.079352 | 0.079352 | 0.0 | 3.90 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.02 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.07 Other | | 0.1942 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 221 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 : 1953442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953442 -3548.9231 -3548.9231 2063.1585 -796.08915 -11.882361 6997.447 -3548.9231 0 1953500 -3548.9331 -3548.9331 -47.139661 -26.188472 -54.032859 -61.197652 -3548.9331 0 1953600 -3548.9333 -3548.9333 -2.081825 -2.0386669 -2.1707012 -2.036107 -3548.9333 0 1953700 -3548.9333 -3548.9333 -0.77178222 0.076140416 -1.112407 -1.2790801 -3548.9333 0 1953800 -3548.9333 -3548.9333 -0.20776071 -0.40739105 -0.085416555 -0.13047453 -3548.9333 0 1953900 -3548.9333 -3548.9333 0.10241761 0.38733636 0.23432937 -0.31441291 -3548.9333 0 1954000 -3548.9333 -3548.9333 0.0073766207 0.0064814428 0.0024379103 0.013210509 -3548.9333 0 1954100 -3548.9333 -3548.9333 0.0002695819 -1.3248267e-05 0.001761507 -0.00093951305 -3548.9333 0 1954200 -3548.9333 -3548.9333 -9.1976643e-07 -8.8437103e-06 -4.0994899e-06 1.0183901e-05 -3548.9333 0 1954296 -3548.9333 -3548.9333 -8.4553444e-08 -1.6975641e-07 -5.8859502e-08 -2.5044424e-08 -3548.9333 0 Loop time of 1.72183 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.9231325 -3548.93332969 -3548.93332969 Force two-norm initial, final = 7.75061 2.794e-10 Force max component initial, final = 7.43225 1.80327e-10 Final line search alpha, max atom move = 1 1.80327e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 75.65 Neigh | 0.17923 | 0.17923 | 0.17923 | 0.0 | 10.41 Comm | 0.06666 | 0.06666 | 0.06666 | 0.0 | 3.87 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.07 Other | | 0.172 | | | 9.99 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: 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 = 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 : 1954296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954296 -3548.7708 -3548.7708 915.39091 -117.26628 12.907452 2850.5316 -3548.7708 0 1954300 -3548.7712 -3548.7712 -2127.6106 -3398.4664 -3440.8924 456.52692 -3548.7712 0 1954400 -3548.7725 -3548.7725 -12.8215 -34.073737 -27.933169 23.542406 -3548.7725 0 1954500 -3548.7725 -3548.7725 0.1521952 1.3301184 -0.042628666 -0.83090417 -3548.7725 0 1954600 -3548.7725 -3548.7725 -0.54481331 -0.4374306 -2.1423341 0.94532478 -3548.7725 0 1954700 -3548.7725 -3548.7725 0.55737398 1.2568387 0.090673216 0.32461008 -3548.7725 0 1954800 -3548.7725 -3548.7725 0.011087202 0.0094419068 0.016598749 0.0072209493 -3548.7725 0 1954900 -3548.7725 -3548.7725 0.00044847854 0.001122411 -0.00031114531 0.00053416998 -3548.7725 0 1955000 -3548.7725 -3548.7725 1.5888045e-06 -0.00012403546 0.0003416508 -0.00021284892 -3548.7725 0 1955092 -3548.7725 -3548.7725 5.6719059e-08 1.8518399e-07 -1.9286008e-07 1.7783327e-07 -3548.7725 0 Loop time of 1.5376 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.77083006 -3548.77248516 -3548.77248516 Force two-norm initial, final = 3.13476 3.57178e-10 Force max component initial, final = 3.028 2.04877e-10 Final line search alpha, max atom move = 1 2.04877e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 75.29 Neigh | 0.16167 | 0.16167 | 0.16167 | 0.0 | 10.51 Comm | 0.061255 | 0.061255 | 0.061255 | 0.0 | 3.98 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.08 Other | | 0.1555 | | | 10.11 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: 59457 ave 59457 max 59457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59457 Ave neighs/atom = 512.56 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 : 1955092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955092 -3548.8543 -3548.8543 -294.3472 242.5163 112.94539 -1238.5033 -3548.8543 0 1955100 -3548.8546 -3548.8546 40.859654 52.596404 51.989377 17.993182 -3548.8546 0 1955200 -3548.8547 -3548.8547 -9.0729734 -12.407057 -3.9523546 -10.859509 -3548.8547 0 1955300 -3548.8547 -3548.8547 0.49104996 1.1918931 -0.4040396 0.68529643 -3548.8547 0 1955400 -3548.8547 -3548.8547 -0.26929265 -0.79309884 -0.068440486 0.053661378 -3548.8547 0 1955500 -3548.8547 -3548.8547 0.0012751747 0.10121893 0.0086029325 -0.10599633 -3548.8547 0 1955600 -3548.8547 -3548.8547 0.065564465 0.10491831 0.043563083 0.048212001 -3548.8547 0 1955700 -3548.8547 -3548.8547 -0.016161721 -0.010318697 -0.02708495 -0.011081515 -3548.8547 0 1955800 -3548.8547 -3548.8547 -0.00042594142 0.0038787737 -0.027338032 0.022181434 -3548.8547 0 1955900 -3548.8547 -3548.8547 1.0299123e-05 4.8466494e-05 1.6214298e-05 -3.3783422e-05 -3548.8547 0 1956000 -3548.8547 -3548.8547 2.177604e-07 -1.1059982e-06 2.3005229e-06 -5.4124349e-07 -3548.8547 0 1956033 -3548.8547 -3548.8547 3.7517533e-08 5.8376587e-08 -8.7671522e-08 1.4184753e-07 -3548.8547 0 Loop time of 1.84504 on 1 procs for 941 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 = -3548.85430633 -3548.85469137 -3548.85469137 Force two-norm initial, final = 1.40126 2.0556e-10 Force max component initial, final = 1.31567 1.50686e-10 Final line search alpha, max atom move = 1 1.50686e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 76.83 Neigh | 0.16615 | 0.16615 | 0.16615 | 0.0 | 9.01 Comm | 0.070659 | 0.070659 | 0.070659 | 0.0 | 3.83 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.07 Other | | 0.189 | | | 10.25 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: 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 = 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 : 1956033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956033 -3549.175 -3549.175 -1611.0284 464.71316 15.492442 -5313.2909 -3549.175 0 1956100 -3549.1811 -3549.1811 -126.41987 -115.1702 -261.21237 -2.8770519 -3549.1811 0 1956200 -3549.1813 -3549.1813 23.581841 24.829364 26.559989 19.35617 -3549.1813 0 1956300 -3549.1813 -3549.1813 2.1985611 2.4718752 2.1767329 1.947075 -3549.1813 0 1956400 -3549.1813 -3549.1813 3.9031978 1.4843133 6.1614701 4.06381 -3549.1813 0 1956500 -3549.1813 -3549.1813 -0.25699537 -0.10643441 -0.26696369 -0.397588 -3549.1813 0 1956600 -3549.1813 -3549.1813 -0.0087819887 0.1437499 -0.099815294 -0.070280567 -3549.1813 0 1956630 -3549.1813 -3549.1813 -0.011021648 -0.011778366 -0.012108167 -0.0091784103 -3549.1813 0 Loop time of 1.30123 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.17501426 -3549.18134342 -3549.18134342 Force two-norm initial, final = 5.87564 2.04648e-05 Force max component initial, final = 5.64425 1.28613e-05 Final line search alpha, max atom move = 1 1.28613e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88404 | 0.88404 | 0.88404 | 0.0 | 67.94 Neigh | 0.24612 | 0.24612 | 0.24612 | 0.0 | 18.91 Comm | 0.052639 | 0.052639 | 0.052639 | 0.0 | 4.05 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1174 | | | 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: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 190 Dangerous builds = 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 : 1956630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956630 -3549.7376 -3549.7376 -2991.8242 765.05314 -175.68235 -9564.8435 -3549.7376 0 1956700 -3549.7569 -3549.7569 -28.195805 -43.371567 19.043866 -60.259716 -3549.7569 0 1956800 -3549.7574 -3549.7574 4.0651289 2.7018075 7.1172432 2.3763361 -3549.7574 0 1956900 -3549.7575 -3549.7575 -1.2077462 -1.4902336 -1.1186489 -1.014356 -3549.7575 0 1957000 -3549.7575 -3549.7575 -3.0541249 -5.585486 -4.6184917 1.0416031 -3549.7575 0 1957100 -3549.7575 -3549.7575 0.2767984 -0.45197034 -0.014437274 1.2968028 -3549.7575 0 1957200 -3549.7575 -3549.7575 -1.0306483 -2.1379404 -0.030615512 -0.92338886 -3549.7575 0 1957300 -3549.7575 -3549.7575 -0.00083125354 0.97682953 -0.20593558 -0.77338771 -3549.7575 0 1957400 -3549.7575 -3549.7575 0.0066023943 0.034912489 -0.017269705 0.002164399 -3549.7575 0 1957432 -3549.7575 -3549.7575 0.007472488 0.014836972 0.0032942606 0.0042862317 -3549.7575 0 Loop time of 1.65826 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.73757048 -3549.75745443 -3549.75745443 Force two-norm initial, final = 10.5481 1.68751e-05 Force max component initial, final = 10.1597 1.57569e-05 Final line search alpha, max atom move = 1 1.57569e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 72.21 Neigh | 0.23351 | 0.23351 | 0.23351 | 0.0 | 14.08 Comm | 0.065496 | 0.065496 | 0.065496 | 0.0 | 3.95 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.07 Other | | 0.1605 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 184 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957432 -3550.5517 -3550.5517 -4097.8491 1157.7115 -85.080556 -13366.178 -3550.5517 0 1957500 -3550.5907 -3550.5907 -249.25649 19.431409 -724.10487 -43.096011 -3550.5907 0 1957600 -3550.5919 -3550.5919 -24.34368 -1.2969485 -83.763529 12.029439 -3550.5919 0 1957700 -3550.5919 -3550.5919 -7.8595716 85.717076 -59.545983 -49.749808 -3550.5919 0 1957800 -3550.5919 -3550.5919 1.5141462 0.91621343 0.8291453 2.7970798 -3550.5919 0 1957851 -3550.5919 -3550.5919 -0.94448713 -1.2905278 -1.2914831 -0.25145053 -3550.5919 0 Loop time of 1.06314 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.5516683 -3550.59189411 -3550.59189411 Force two-norm initial, final = 14.7581 0.00290021 Force max component initial, final = 14.1951 0.00137129 Final line search alpha, max atom move = 1 0.00137129 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63578 | 0.63578 | 0.63578 | 0.0 | 59.80 Neigh | 0.29214 | 0.29214 | 0.29214 | 0.0 | 27.48 Comm | 0.046446 | 0.046446 | 0.046446 | 0.0 | 4.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.07 Other | | 0.0879 | | | 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: 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 = 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 : 1957851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957851 -3551.629 -3551.629 -5399.1929 1305.2796 -137.98039 -17364.878 -3551.629 0 1957900 -3551.6946 -3551.6946 -576.62461 521.8942 -3346.2814 1094.5134 -3551.6946 0 1958000 -3551.6976 -3551.6976 94.976606 45.744196 110.56543 128.6202 -3551.6976 0 1958100 -3551.6977 -3551.6977 34.689849 71.23175 -3.2977556 36.135552 -3551.6977 0 1958200 -3551.6977 -3551.6977 -4.3854401 -5.1493773 -1.7185324 -6.2884107 -3551.6977 0 1958300 -3551.6977 -3551.6977 0.28053279 0.82142613 0.96750376 -0.94733152 -3551.6977 0 1958400 -3551.6977 -3551.6977 0.39284504 0.048302582 0.26289199 0.86734056 -3551.6977 0 1958500 -3551.6977 -3551.6977 0.23429022 0.45500487 0.2093846 0.038481182 -3551.6977 0 1958600 -3551.6977 -3551.6977 0.010183666 0.0068731098 0.034620998 -0.010943109 -3551.6977 0 1958700 -3551.6977 -3551.6977 0.00022125412 0.0006375973 0.00018671565 -0.00016055059 -3551.6977 0 1958800 -3551.6977 -3551.6977 -5.8068885e-07 4.6148475e-05 -1.3516577e-06 -4.6538883e-05 -3551.6977 0 1958900 -3551.6977 -3551.6977 7.6572987e-07 3.5081858e-07 9.351338e-07 1.0112372e-06 -3551.6977 0 1958946 -3551.6977 -3551.6977 -1.5130581e-07 -8.5591173e-08 -2.0603656e-07 -1.6228968e-07 -3551.6977 0 Loop time of 2.16786 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.6289732 -3551.69768001 -3551.69768001 Force two-norm initial, final = 19.1514 2.95896e-10 Force max component initial, final = 18.4375 2.18703e-10 Final line search alpha, max atom move = 1 2.18703e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 73.94 Neigh | 0.26546 | 0.26546 | 0.26546 | 0.0 | 12.25 Comm | 0.084861 | 0.084861 | 0.084861 | 0.0 | 3.91 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.02 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.07 Other | | 0.2126 | | | 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: 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 = 202 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 : 1958946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958946 -3552.9839 -3552.9839 -6734.1278 1355.9092 -273.28896 -21285.004 -3552.9839 0 1959000 -3553.0846 -3553.0846 643.8341 1735.2062 752.50688 -556.21077 -3553.0846 0 1959100 -3553.0884 -3553.0884 522.32432 647.55436 518.35692 401.06169 -3553.0884 0 1959200 -3553.089 -3553.089 -143.01965 -46.128762 -248.989 -133.9412 -3553.089 0 1959300 -3553.089 -3553.089 26.124203 51.364654 2.1971008 24.810853 -3553.089 0 1959400 -3553.089 -3553.089 -15.021699 -2.4161316 -48.447051 5.7980857 -3553.089 0 1959500 -3553.089 -3553.089 2.6563707 2.3499433 2.4725768 3.1465918 -3553.089 0 1959600 -3553.089 -3553.089 -0.0731524 -0.15731766 0.069040521 -0.13118006 -3553.089 0 1959700 -3553.089 -3553.089 0.096936808 0.40244054 -0.28448343 0.17285331 -3553.089 0 1959800 -3553.089 -3553.089 0.030059922 -0.089531808 0.18987776 -0.010166187 -3553.089 0 1959900 -3553.089 -3553.089 -0.0029030234 0.012539967 -0.0066711638 -0.014577874 -3553.089 0 1959998 -3553.089 -3553.089 0.033080799 -0.010895614 0.072458849 0.037679162 -3553.089 0 Loop time of 2.26733 on 1 procs for 1052 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 = -3552.98394441 -3553.0890499 -3553.0890499 Force two-norm initial, final = 23.4587 8.83852e-05 Force max component initial, final = 22.5928 7.68852e-05 Final line search alpha, max atom move = 1 7.68852e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 69.20 Neigh | 0.39777 | 0.39777 | 0.39777 | 0.0 | 17.54 Comm | 0.091377 | 0.091377 | 0.091377 | 0.0 | 4.03 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.07 Other | | 0.2075 | | | 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: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 308 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959998 -3554.632 -3554.632 -7885.9141 1339.177 -62.619759 -24934.3 -3554.632 0 1960000 -3554.6405 -3554.6405 -3877.1478 -5755.2501 -5599.7846 -276.40871 -3554.6405 0 1960100 -3554.7795 -3554.7795 -418.91884 -453.9774 866.52065 -1669.2998 -3554.7795 0 1960200 -3554.7804 -3554.7804 -58.13654 -40.763822 -82.355238 -51.290561 -3554.7804 0 1960300 -3554.7805 -3554.7805 11.19632 25.066763 -7.9964022 16.5186 -3554.7805 0 1960400 -3554.7805 -3554.7805 13.616701 8.8401368 -4.7538599 36.763826 -3554.7805 0 1960500 -3554.7805 -3554.7805 -5.9229991 2.5100962 -2.5869845 -17.692109 -3554.7805 0 1960600 -3554.7805 -3554.7805 3.6470235 0.574772 4.694208 5.6720906 -3554.7805 0 1960700 -3554.7805 -3554.7805 -0.47029274 -0.14569147 -0.80203743 -0.46314933 -3554.7805 0 1960739 -3554.7805 -3554.7805 -0.49988428 -1.2753749 -0.56203401 0.33775608 -3554.7805 0 Loop time of 1.74188 on 1 procs for 741 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 = -3554.63201689 -3554.78051868 -3554.78051868 Force two-norm initial, final = 27.4784 0.00152549 Force max component initial, final = 26.4563 0.00135256 Final line search alpha, max atom move = 1 0.00135256 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 63.31 Neigh | 0.41514 | 0.41514 | 0.41514 | 0.0 | 23.83 Comm | 0.073424 | 0.073424 | 0.073424 | 0.0 | 4.22 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.06 Other | | 0.1492 | | | 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: 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 = 324 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 : 1960739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960739 -3556.5856 -3556.5856 -9024.6432 1241.6697 132.56374 -28448.163 -3556.5856 0 1960800 -3556.7798 -3556.7798 627.52486 3004.2598 1395.2661 -2516.9513 -3556.7798 0 1960900 -3556.7841 -3556.7841 46.559171 78.113541 18.426652 43.137322 -3556.7841 0 1961000 -3556.7842 -3556.7842 8.5307521 -0.72833143 -5.3047122 31.6253 -3556.7842 0 1961100 -3556.7842 -3556.7842 32.058257 18.581829 17.643362 59.94958 -3556.7842 0 1961200 -3556.7842 -3556.7842 -16.562991 -24.970923 -8.2765624 -16.441488 -3556.7842 0 1961300 -3556.7842 -3556.7842 -0.59571085 -1.2990716 1.0528552 -1.5409161 -3556.7842 0 1961400 -3556.7842 -3556.7842 -0.037351749 -0.041640381 -0.1271686 0.056753737 -3556.7842 0 1961413 -3556.7842 -3556.7842 0.032051451 -0.024664876 0.035840064 0.084979166 -3556.7842 0 Loop time of 1.62127 on 1 procs for 674 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.58558697 -3556.78419542 -3556.78419542 Force two-norm initial, final = 31.3521 0.000102859 Force max component initial, final = 30.1713 9.01275e-05 Final line search alpha, max atom move = 1 9.01275e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 63.23 Neigh | 0.38421 | 0.38421 | 0.38421 | 0.0 | 23.70 Comm | 0.069894 | 0.069894 | 0.069894 | 0.0 | 4.31 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.07 Other | | 0.1407 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 292 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 : 1961413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961413 -3558.849 -3558.849 -10459.933 584.79917 116.3459 -32080.945 -3558.849 0 1961500 -3559.1003 -3559.1003 -66.531456 275.3323 -541.71566 66.78899 -3559.1003 0 1961600 -3559.1036 -3559.1036 -31.483322 367.25404 -1.0693375 -460.63467 -3559.1036 0 1961700 -3559.1039 -3559.1039 12.543491 -35.051605 12.3907 60.291376 -3559.1039 0 1961800 -3559.1039 -3559.1039 6.4768004 8.2028346 -6.5125685 17.740135 -3559.1039 0 1961900 -3559.1039 -3559.1039 0.15164096 3.3254371 1.2404918 -4.111006 -3559.1039 0 1962000 -3559.1039 -3559.1039 0.97676327 1.1083722 0.45453761 1.36738 -3559.1039 0 1962100 -3559.1039 -3559.1039 -0.28490494 -0.36787595 -0.37903256 -0.1078063 -3559.1039 0 1962200 -3559.1039 -3559.1039 -0.52505807 -0.41791336 -0.69076591 -0.46649494 -3559.1039 0 1962300 -3559.1039 -3559.1039 -0.20032758 -0.36640334 -0.36562877 0.13104935 -3559.1039 0 1962400 -3559.1039 -3559.1039 -0.083174085 -0.13605243 -0.070218449 -0.043251372 -3559.1039 0 1962500 -3559.1039 -3559.1039 0.015854219 0.0164408 0.029389938 0.0017319176 -3559.1039 0 1962600 -3559.1039 -3559.1039 -0.00078946885 0.013194774 -0.0090707622 -0.0064924187 -3559.1039 0 1962700 -3559.1039 -3559.1039 -7.6453527e-05 -2.2632463e-05 -0.00026135638 5.4628258e-05 -3559.1039 0 1962800 -3559.1039 -3559.1039 -2.5342954e-06 -1.2773231e-06 -3.6412568e-06 -2.6843061e-06 -3559.1039 0 1962829 -3559.1039 -3559.1039 6.5350804e-07 9.0121425e-07 9.2535959e-07 1.3395028e-07 -3559.1039 0 Loop time of 2.67464 on 1 procs for 1416 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 = -3558.84896862 -3559.10393627 -3559.10393627 Force two-norm initial, final = 35.3183 2.11692e-09 Force max component initial, final = 34.007 9.80422e-10 Final line search alpha, max atom move = 1 9.80422e-10 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9478 | 1.9478 | 1.9478 | 0.0 | 72.83 Neigh | 0.37002 | 0.37002 | 0.37002 | 0.0 | 13.83 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 3.95 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.07 Other | | 0.2489 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 300 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962829 -3561.4105 -3561.4105 -11436.873 11.748858 283.13181 -34605.5 -3561.4105 0 1962900 -3561.708 -3561.708 86.41242 1207.7149 -1124.6474 176.16975 -3561.708 0 1963000 -3561.716 -3561.716 -359.24463 -935.15391 -270.65217 128.07217 -3561.716 0 1963100 -3561.7162 -3561.7162 24.609567 -6.2628739 -76.632452 156.72403 -3561.7162 0 1963200 -3561.7163 -3561.7163 -4.9749961 13.27859 -6.7160176 -21.48756 -3561.7163 0 1963300 -3561.7163 -3561.7163 -1.5377298 -2.7324397 0.77704471 -2.6577944 -3561.7163 0 1963400 -3561.7163 -3561.7163 -0.010085285 -2.3546561 1.2519894 1.0724109 -3561.7163 0 1963500 -3561.7163 -3561.7163 0.13729152 0.51752076 0.35302426 -0.45867046 -3561.7163 0 1963600 -3561.7163 -3561.7163 0.084459729 0.17592589 -0.013824438 0.091277731 -3561.7163 0 1963700 -3561.7163 -3561.7163 -0.0076193752 -0.018525055 -0.050746101 0.04641303 -3561.7163 0 1963774 -3561.7163 -3561.7163 0.0017841149 0.0033087785 -0.0018192013 0.0038627676 -3561.7163 0 Loop time of 1.84259 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 = -3561.41046838 -3561.71629104 -3561.71629104 Force two-norm initial, final = 38.1279 8.36744e-06 Force max component initial, final = 36.6624 4.09253e-06 Final line search alpha, max atom move = 1 4.09253e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 68.17 Neigh | 0.35 | 0.35 | 0.35 | 0.0 | 18.99 Comm | 0.074801 | 0.074801 | 0.074801 | 0.0 | 4.06 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.07 Other | | 0.1601 | | | 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: 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 = 286 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963774 -3564.2097 -3564.2097 -12252.465 -1093.0654 653.11488 -36317.443 -3564.2097 0 1963800 -3564.5232 -3564.5232 1873.7519 199.61152 2613.2215 2808.4225 -3564.5232 0 1963900 -3564.5551 -3564.5551 -136.67223 -173.70981 -119.59484 -116.71204 -3564.5551 0 1964000 -3564.5558 -3564.5558 -46.280167 -15.665969 -116.43207 -6.742461 -3564.5558 0 1964100 -3564.5558 -3564.5558 -17.368409 -20.36931 -24.575855 -7.1600615 -3564.5558 0 1964200 -3564.5559 -3564.5559 -13.484817 -53.476105 2.1406877 10.880965 -3564.5559 0 1964300 -3564.5559 -3564.5559 -0.43720078 -1.4851425 0.17574483 -0.0022046674 -3564.5559 0 1964400 -3564.5559 -3564.5559 -0.20782572 -0.32829897 -0.15457509 -0.14060309 -3564.5559 0 1964500 -3564.5559 -3564.5559 0.0012101113 -0.021269379 0.038700608 -0.013800894 -3564.5559 0 1964600 -3564.5559 -3564.5559 -0.00019958226 -0.00018278859 -0.00024050275 -0.00017545542 -3564.5559 0 1964700 -3564.5559 -3564.5559 -7.7393829e-08 -1.2285474e-08 -1.5558798e-08 -2.0433722e-07 -3564.5559 0 1964732 -3564.5559 -3564.5559 2.6449608e-07 3.9020986e-07 -1.0587319e-08 4.1386568e-07 -3564.5559 0 Loop time of 2.04032 on 1 procs for 958 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 = -3564.20971208 -3564.55586922 -3564.55586922 Force two-norm initial, final = 40.059 6.1017e-10 Force max component initial, final = 38.453 4.38229e-10 Final line search alpha, max atom move = 1 4.38229e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 70.06 Neigh | 0.34878 | 0.34878 | 0.34878 | 0.0 | 17.09 Comm | 0.080765 | 0.080765 | 0.080765 | 0.0 | 3.96 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.02 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.07 Other | | 0.1795 | | | 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: 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 = 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 : 1964732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964732 -3567.135 -3567.135 -12444.28 -2408.0712 1392.8379 -36317.608 -3567.135 0 1964800 -3567.4754 -3567.4754 -330.82955 -1360.2086 1381.4845 -1013.7646 -3567.4754 0 1964900 -3567.4868 -3567.4868 -90.4906 -20.323754 -72.064918 -179.08313 -3567.4868 0 1965000 -3567.4869 -3567.4869 -4.9090738 -6.2737892 -21.143173 12.689741 -3567.4869 0 1965100 -3567.487 -3567.487 -12.036361 18.948848 -15.236243 -39.82169 -3567.487 0 1965200 -3567.487 -3567.487 -3.2257211 -3.1238232 -1.2152727 -5.3380675 -3567.487 0 1965300 -3567.487 -3567.487 0.34883686 -0.3291471 0.19077786 1.1848798 -3567.487 0 1965400 -3567.487 -3567.487 0.060716793 0.04635643 0.0082457062 0.12754824 -3567.487 0 1965500 -3567.487 -3567.487 -2.2947039e-06 -1.4572835e-05 -2.9016921e-05 3.6705644e-05 -3567.487 0 1965548 -3567.487 -3567.487 -9.3316492e-06 -9.9973653e-06 -1.2079493e-05 -5.9180897e-06 -3567.487 0 Loop time of 1.71005 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.13504976 -3567.48696075 -3567.48696075 Force two-norm initial, final = 40.1763 3.8394e-08 Force max component initial, final = 38.429 1.27744e-08 Final line search alpha, max atom move = 1 1.27744e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 64.49 Neigh | 0.39167 | 0.39167 | 0.39167 | 0.0 | 22.90 Comm | 0.07181 | 0.07181 | 0.07181 | 0.0 | 4.20 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.07 Other | | 0.1424 | | | 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: 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 = 332 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 : 1965548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965548 -3569.9641 -3569.9641 -11892.26 -4177.8888 2391.0014 -33889.893 -3569.9641 0 1965600 -3570.2555 -3570.2555 -765.62678 -1087.5573 -624.13765 -585.18535 -3570.2555 0 1965700 -3570.2738 -3570.2738 57.133355 18.309181 99.1337 53.957185 -3570.2738 0 1965800 -3570.2741 -3570.2741 17.834696 18.227393 26.358937 8.9177591 -3570.2741 0 1965900 -3570.2741 -3570.2741 -3.4378672 -1.4907842 -5.1741498 -3.6486675 -3570.2741 0 1966000 -3570.2741 -3570.2741 -0.14617555 -0.14129716 -0.14451486 -0.15271464 -3570.2741 0 1966100 -3570.2741 -3570.2741 0.006805511 0.17117453 -0.23455335 0.083795358 -3570.2741 0 1966195 -3570.2741 -3570.2741 0.00031156939 0.00045518711 0.00020139677 0.00027812429 -3570.2741 0 Loop time of 1.40817 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.96409622 -3570.27411602 -3570.27411602 Force two-norm initial, final = 37.7574 7.10802e-07 Force max component initial, final = 35.8385 4.81056e-07 Final line search alpha, max atom move = 1 4.81056e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88696 | 0.88696 | 0.88696 | 0.0 | 62.99 Neigh | 0.34377 | 0.34377 | 0.34377 | 0.0 | 24.41 Comm | 0.060254 | 0.060254 | 0.060254 | 0.0 | 4.28 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.07 Other | | 0.116 | | | 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: 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 = 281 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966195 -3572.3845 -3572.3845 -9989.2332 -6007.1361 3937.1325 -27897.696 -3572.3845 0 1966200 -3572.5262 -3572.5262 3013.5013 2754.0719 9018.3357 -2731.9035 -3572.5262 0 1966300 -3572.5953 -3572.5953 -453.27994 408.31581 -1079.0494 -689.10626 -3572.5953 0 1966400 -3572.5962 -3572.5962 -174.1578 -62.838336 -312.14273 -147.49233 -3572.5962 0 1966500 -3572.5962 -3572.5962 -30.327102 -12.613836 -38.648248 -39.719222 -3572.5962 0 1966600 -3572.5962 -3572.5962 -0.74301298 -0.044423063 -1.5191321 -0.66548373 -3572.5962 0 1966700 -3572.5962 -3572.5962 -0.6252747 0.92026332 -1.7063747 -1.0897127 -3572.5962 0 1966800 -3572.5962 -3572.5962 0.24754491 -0.23625549 0.42162917 0.55726104 -3572.5962 0 1966900 -3572.5962 -3572.5962 -0.15225393 -0.20681206 -0.073034618 -0.1769151 -3572.5962 0 1967000 -3572.5962 -3572.5962 0.078533177 0.11151561 0.4030463 -0.27896238 -3572.5962 0 1967100 -3572.5962 -3572.5962 0.0050482756 0.0053512113 0.0034972023 0.0062964133 -3572.5962 0 1967200 -3572.5962 -3572.5962 6.0432166e-06 -1.3406852e-06 1.4711662e-05 4.7586731e-06 -3572.5962 0 1967293 -3572.5962 -3572.5962 3.3330018e-07 3.4398389e-07 3.169637e-07 3.3895295e-07 -3572.5962 0 Loop time of 2.11598 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.38447103 -3572.59621822 -3572.59621822 Force two-norm initial, final = 31.7526 8.04654e-10 Force max component initial, final = 29.4856 3.63403e-10 Final line search alpha, max atom move = 1 3.63403e-10 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 70.50 Neigh | 0.34709 | 0.34709 | 0.34709 | 0.0 | 16.40 Comm | 0.08481 | 0.08481 | 0.08481 | 0.0 | 4.01 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.02 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.07 Other | | 0.1906 | | | 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: 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 = 288 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 : 1967293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967293 -3574.0328 -3574.0328 -6991.0426 -7854.0362 5761.8447 -18880.936 -3574.0328 0 1967300 -3574.096 -3574.096 -375.87931 -383.84984 -1777.4138 1033.6258 -3574.096 0 1967400 -3574.1256 -3574.1256 154.12807 400.10029 49.538175 12.745748 -3574.1256 0 1967500 -3574.1261 -3574.1261 21.87385 53.184111 21.286737 -8.8492972 -3574.1261 0 1967600 -3574.1261 -3574.1261 -13.564915 -56.152348 -11.151723 26.609324 -3574.1261 0 1967700 -3574.1261 -3574.1261 -3.2042807 -4.6803106 -3.0643844 -1.8681471 -3574.1261 0 1967800 -3574.1261 -3574.1261 -2.5791548 -0.044806428 -2.7658279 -4.92683 -3574.1261 0 1967900 -3574.1261 -3574.1261 0.46338421 -0.13451778 1.2631752 0.26149526 -3574.1261 0 1968000 -3574.1261 -3574.1261 -0.0027699339 -0.13214822 0.12423486 -0.00039644967 -3574.1261 0 1968100 -3574.1261 -3574.1261 -0.00011414077 -0.00016104519 -0.000105239 -7.6138139e-05 -3574.1261 0 1968200 -3574.1261 -3574.1261 5.2274973e-08 1.4017126e-07 6.4496236e-08 -4.7842578e-08 -3574.1261 0 1968248 -3574.1261 -3574.1261 -3.9752358e-08 1.8445018e-07 -3.6412739e-07 6.0420138e-08 -3574.1261 0 Loop time of 1.81996 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.03277519 -3574.12608965 -3574.12608965 Force two-norm initial, final = 23.2489 4.71588e-10 Force max component initial, final = 19.9469 3.84502e-10 Final line search alpha, max atom move = 1 3.84502e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3103 | 1.3103 | 1.3103 | 0.0 | 72.00 Neigh | 0.26728 | 0.26728 | 0.26728 | 0.0 | 14.69 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 4.00 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.07 Other | | 0.168 | | | 9.23 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: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 228 Dangerous builds = 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 : 1968248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968248 -3574.6757 -3574.6757 -2836.3617 -8770.692 7366.9327 -7105.3257 -3574.6757 0 1968300 -3574.6893 -3574.6893 -42.202828 767.8892 -691.27252 -203.22516 -3574.6893 0 1968400 -3574.6899 -3574.6899 -6.1836494 -12.612509 5.0458197 -10.984259 -3574.6899 0 1968500 -3574.69 -3574.69 20.102055 1.008431 37.554933 21.742801 -3574.69 0 1968600 -3574.69 -3574.69 0.30622782 0.32686798 1.1309779 -0.5391624 -3574.69 0 1968700 -3574.69 -3574.69 -0.83947332 -1.0108252 -0.75096269 -0.75663204 -3574.69 0 1968800 -3574.69 -3574.69 -0.46238836 -0.32550418 -0.6984468 -0.36321412 -3574.69 0 1968806 -3574.69 -3574.69 -0.081867668 -0.0062047701 0.14930765 -0.38870588 -3574.69 0 Loop time of 1.25147 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.67569983 -3574.68996896 -3574.68996896 Force two-norm initial, final = 14.4162 0.00056798 Force max component initial, final = 9.26326 0.000410545 Final line search alpha, max atom move = 1 0.000410545 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78096 | 0.78096 | 0.78096 | 0.0 | 62.40 Neigh | 0.31417 | 0.31417 | 0.31417 | 0.0 | 25.10 Comm | 0.053114 | 0.053114 | 0.053114 | 0.0 | 4.24 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.1023 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 264 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 : 1968806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968806 -3574.3547 -3574.3547 1492.2985 -8596.9951 8752.6206 4321.2699 -3574.3547 0 1968900 -3574.3616 -3574.3616 -150.32755 -166.24278 -74.247309 -210.49255 -3574.3616 0 1969000 -3574.3616 -3574.3616 1.2598231 1.243371 2.5007478 0.035350639 -3574.3616 0 1969100 -3574.3616 -3574.3616 1.0642977 2.0110463 2.3595082 -1.1776615 -3574.3616 0 1969170 -3574.3616 -3574.3616 0.87995761 1.3661629 0.80788397 0.46582596 -3574.3616 0 Loop time of 0.825414 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.35472678 -3574.36162396 -3574.36162396 Force two-norm initial, final = 13.8107 0.0018832 Force max component initial, final = 9.24317 0.00144319 Final line search alpha, max atom move = 1 0.00144319 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52339 | 0.52339 | 0.52339 | 0.0 | 63.41 Neigh | 0.19681 | 0.19681 | 0.19681 | 0.0 | 23.84 Comm | 0.035807 | 0.035807 | 0.035807 | 0.0 | 4.34 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.06875 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969170 -3575.0996 -3575.0996 -3513.6576 -633.79995 -582.14752 -9325.0255 -3575.0996 0 1969200 -3575.1205 -3575.1205 -106.09324 -627.72691 -128.97678 438.42397 -3575.1205 0 1969300 -3575.1221 -3575.1221 -80.200216 -133.92066 -148.69661 42.016623 -3575.1221 0 1969400 -3575.1222 -3575.1222 17.882389 10.30535 36.218086 7.123731 -3575.1222 0 1969500 -3575.1222 -3575.1222 30.315912 20.39407 26.911915 43.641752 -3575.1222 0 1969600 -3575.1222 -3575.1222 1.4444099 7.7527192 -9.1874261 5.7679366 -3575.1222 0 1969700 -3575.1222 -3575.1222 -1.3372938 -2.2673565 -4.1224959 2.3779711 -3575.1222 0 1969800 -3575.1222 -3575.1222 0.67246501 0.72367225 0.89721363 0.39650914 -3575.1222 0 1969900 -3575.1222 -3575.1222 -0.56778107 -1.439878 -1.102395 0.83892969 -3575.1222 0 1970000 -3575.1222 -3575.1222 0.26982346 0.48710749 0.24319825 0.079164621 -3575.1222 0 1970027 -3575.1222 -3575.1222 0.032708708 0.015890564 -0.12563588 0.20787144 -3575.1222 0 Loop time of 1.71955 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.09964095 -3575.12219908 -3575.12219908 Force two-norm initial, final = 10.3566 0.000267283 Force max component initial, final = 9.84823 0.000219544 Final line search alpha, max atom move = 1 0.000219544 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 70.29 Neigh | 0.28458 | 0.28458 | 0.28458 | 0.0 | 16.55 Comm | 0.069485 | 0.069485 | 0.069485 | 0.0 | 4.04 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.07 Other | | 0.1554 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 238 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970027 -3574.2691 -3574.2691 4042.1466 -8349.3542 9793.697 10682.097 -3574.2691 0 1970100 -3574.2983 -3574.2983 146.49474 -243.93073 -86.460325 769.87526 -3574.2983 0 1970200 -3574.2987 -3574.2987 -10.258923 -20.685363 -9.2261647 -0.86524132 -3574.2987 0 1970300 -3574.2987 -3574.2987 -12.436683 -24.064299 13.227224 -26.472975 -3574.2987 0 1970400 -3574.2987 -3574.2987 -1.1989419 -2.635782 1.8313955 -2.7924391 -3574.2987 0 1970500 -3574.2987 -3574.2987 -0.34955188 0.94088894 -0.8198509 -1.1696937 -3574.2987 0 1970600 -3574.2987 -3574.2987 -0.0075311585 0.0052972523 -0.0085196297 -0.019371098 -3574.2987 0 1970700 -3574.2987 -3574.2987 -0.001585938 -0.00079794144 -0.00058439749 -0.003375475 -3574.2987 0 1970800 -3574.2987 -3574.2987 2.3435336e-08 -2.7708909e-07 3.1875743e-07 2.8637661e-08 -3574.2987 0 1970837 -3574.2987 -3574.2987 1.276611e-07 1.6954432e-07 -9.5718449e-08 3.0915743e-07 -3574.2987 0 Loop time of 1.49869 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.26911752 -3574.2987007 -3574.2987007 Force two-norm initial, final = 18.0122 4.14558e-10 Force max component initial, final = 11.2799 3.26445e-10 Final line search alpha, max atom move = 1 3.26445e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 74.00 Neigh | 0.18696 | 0.18696 | 0.18696 | 0.0 | 12.48 Comm | 0.059176 | 0.059176 | 0.059176 | 0.0 | 3.95 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.08 Other | | 0.1422 | | | 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: 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 = 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 : 1970837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970837 -3573.067 -3573.067 6104.9059 -6925.1409 9428.0276 15811.831 -3573.067 0 1970900 -3573.1237 -3573.1237 -54.410535 257.00633 -618.01747 197.77954 -3573.1237 0 1971000 -3573.1254 -3573.1254 0.27537159 -199.16473 188.73362 11.257224 -3573.1254 0 1971100 -3573.1255 -3573.1255 -24.45608 -15.025685 -54.529077 -3.8134774 -3573.1255 0 1971200 -3573.1255 -3573.1255 -0.62046472 -3.902621 -0.012082839 2.0533097 -3573.1255 0 1971300 -3573.1255 -3573.1255 0.0074716461 0.030143846 -0.0060386324 -0.0016902749 -3573.1255 0 1971339 -3573.1255 -3573.1255 -0.00041600309 -0.00087771274 -0.00038474359 1.4447076e-05 -3573.1255 0 Loop time of 1.07396 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.06699511 -3573.12545914 -3573.12545914 Force two-norm initial, final = 21.3944 1.99326e-06 Force max component initial, final = 16.6992 9.27368e-07 Final line search alpha, max atom move = 1 9.27368e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6857 | 0.6857 | 0.6857 | 0.0 | 63.85 Neigh | 0.25512 | 0.25512 | 0.25512 | 0.0 | 23.75 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 4.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.08756 | | | 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: 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 = 209 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971339 -3571.8072 -3571.8072 6357.5454 -5954.3164 8078.3547 16948.598 -3571.8072 0 1971400 -3571.871 -3571.871 -84.56068 804.28989 64.043245 -1122.0152 -3571.871 0 1971500 -3571.8734 -3571.8734 -3.1439049 1.0051398 -11.71711 1.2802557 -3571.8734 0 1971600 -3571.8734 -3571.8734 25.376761 22.356944 44.932408 8.8409303 -3571.8734 0 1971700 -3571.8734 -3571.8734 14.68185 15.430792 -1.0690178 29.683776 -3571.8734 0 1971800 -3571.8734 -3571.8734 0.39526974 0.33092157 -1.8071548 2.6620425 -3571.8734 0 1971900 -3571.8734 -3571.8734 0.037358285 0.025905692 0.086197367 -2.8205207e-05 -3571.8734 0 1971934 -3571.8734 -3571.8734 0.015263363 0.034312448 0.016198924 -0.0047212822 -3571.8734 0 Loop time of 1.25752 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.8072251 -3571.87342082 -3571.87342082 Force two-norm initial, final = 21.5185 5.15056e-05 Force max component initial, final = 17.9037 3.62604e-05 Final line search alpha, max atom move = 1 3.62604e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83874 | 0.83874 | 0.83874 | 0.0 | 66.70 Neigh | 0.2576 | 0.2576 | 0.2576 | 0.0 | 20.48 Comm | 0.05236 | 0.05236 | 0.05236 | 0.0 | 4.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.1079 | | | 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: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 Neighbor list builds = 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 : 1971934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971934 -3570.669 -3570.669 5903.4191 -4570.3155 6729.0281 15551.545 -3570.669 0 1972000 -3570.7232 -3570.7232 -444.55557 -870.62791 -510.28924 47.250448 -3570.7232 0 1972100 -3570.7243 -3570.7243 26.760612 60.534536 -22.817925 42.565226 -3570.7243 0 1972200 -3570.7244 -3570.7244 -5.3071094 2.0816882 5.2548026 -23.257819 -3570.7244 0 1972300 -3570.7244 -3570.7244 -2.9667292 -2.7506755 -1.7174724 -4.4320398 -3570.7244 0 1972400 -3570.7244 -3570.7244 0.43434801 0.72616047 0.31289232 0.26399123 -3570.7244 0 1972500 -3570.7244 -3570.7244 0.0045151341 0.010304182 -0.0089567017 0.012197922 -3570.7244 0 1972600 -3570.7244 -3570.7244 0.00032715402 0.00032785632 0.00025122969 0.00040237605 -3570.7244 0 1972700 -3570.7244 -3570.7244 9.0748784e-08 1.4386015e-06 -7.9895307e-07 -3.6740205e-07 -3570.7244 0 1972717 -3570.7244 -3570.7244 2.5402042e-07 -2.2257767e-06 -3.6299469e-07 3.3508327e-06 -3570.7244 0 Loop time of 1.51778 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.66898175 -3570.72438375 -3570.72438375 Force two-norm initial, final = 19.2158 4.36275e-09 Force max component initial, final = 16.4318 3.54037e-09 Final line search alpha, max atom move = 1 3.54037e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 70.24 Neigh | 0.25445 | 0.25445 | 0.25445 | 0.0 | 16.76 Comm | 0.061521 | 0.061521 | 0.061521 | 0.0 | 4.05 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.08 Other | | 0.1344 | | | 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: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 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 : 1972717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972717 -3569.7493 -3569.7493 4707.6725 -3440.9196 4975.105 12588.832 -3569.7493 0 1972800 -3569.7856 -3569.7856 -140.99401 28.759879 -197.58693 -254.15499 -3569.7856 0 1972900 -3569.7859 -3569.7859 -62.582103 -47.831526 -55.897521 -84.017263 -3569.7859 0 1973000 -3569.7859 -3569.7859 -4.8304798 -4.4240814 -5.8581103 -4.2092477 -3569.7859 0 1973100 -3569.7859 -3569.7859 -1.7891492 -4.0915094 -0.67532753 -0.60061071 -3569.7859 0 1973200 -3569.7859 -3569.7859 0.015085223 -0.03761882 0.026912679 0.055961811 -3569.7859 0 1973300 -3569.7859 -3569.7859 0.0021967553 0.0020303824 0.0037287073 0.00083117631 -3569.7859 0 1973400 -3569.7859 -3569.7859 0.0002472235 0.00023492 0.00041077374 9.597675e-05 -3569.7859 0 1973500 -3569.7859 -3569.7859 -2.5993593e-06 -9.1611167e-06 -4.395475e-06 5.7585139e-06 -3569.7859 0 1973588 -3569.7859 -3569.7859 4.2081583e-08 1.2947429e-07 7.8438404e-09 -1.1073381e-08 -3569.7859 0 Loop time of 1.69014 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.74926332 -3569.7859396 -3569.7859396 Force two-norm initial, final = 15.3154 1.44942e-10 Force max component initial, final = 13.3044 1.36868e-10 Final line search alpha, max atom move = 1 1.36868e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 70.05 Neigh | 0.28655 | 0.28655 | 0.28655 | 0.0 | 16.95 Comm | 0.068704 | 0.068704 | 0.068704 | 0.0 | 4.07 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.07 Other | | 0.1495 | | | 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: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 Neighbor list builds = 237 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 : 1973588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973588 -3569.1012 -3569.1012 3386.5169 -2290.2813 3473.1472 8976.6849 -3569.1012 0 1973600 -3569.1161 -3569.1161 -481.68867 -1479.5489 -456.70663 491.18954 -3569.1161 0 1973700 -3569.1197 -3569.1197 223.40001 400.03062 -17.316248 287.48566 -3569.1197 0 1973800 -3569.1198 -3569.1198 -36.323519 -5.3764558 -95.534824 -8.0592785 -3569.1198 0 1973900 -3569.1198 -3569.1198 1.1058282 1.8945464 0.28279376 1.1401445 -3569.1198 0 1974000 -3569.1198 -3569.1198 2.4886829 3.6430172 2.1473535 1.675678 -3569.1198 0 1974100 -3569.1198 -3569.1198 1.4675005 1.6856547 1.2552768 1.4615701 -3569.1198 0 1974200 -3569.1198 -3569.1198 -0.21245074 -0.23545979 -0.26373903 -0.1381534 -3569.1198 0 1974300 -3569.1198 -3569.1198 -0.4280932 -0.89942496 -0.067828119 -0.31702653 -3569.1198 0 1974400 -3569.1198 -3569.1198 0.027924134 0.054802347 0.023577577 0.005392479 -3569.1198 0 1974500 -3569.1198 -3569.1198 -0.00023863378 -0.00020414683 -0.00011505824 -0.00039669627 -3569.1198 0 1974600 -3569.1198 -3569.1198 -3.7081652e-07 -2.2910338e-07 -1.0377399e-06 1.543937e-07 -3569.1198 0 1974632 -3569.1198 -3569.1198 -5.205574e-08 -1.0532469e-07 -4.6299488e-08 -4.543043e-09 -3569.1198 0 Loop time of 1.99932 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.1011704 -3569.11979894 -3569.11979894 Force two-norm initial, final = 10.8483 1.34836e-10 Force max component initial, final = 9.48864 1.11351e-10 Final line search alpha, max atom move = 1 1.11351e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 72.11 Neigh | 0.29056 | 0.29056 | 0.29056 | 0.0 | 14.53 Comm | 0.079737 | 0.079737 | 0.079737 | 0.0 | 3.99 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.02 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.07 Other | | 0.1855 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 1974632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974632 -3568.7543 -3568.7543 1856.8533 -1164.5603 1826.7464 4908.3738 -3568.7543 0 1974700 -3568.7598 -3568.7598 -119.62567 -249.3865 -29.804226 -79.686271 -3568.7598 0 1974800 -3568.7599 -3568.7599 -56.742909 -25.220075 -112.22803 -32.780618 -3568.7599 0 1974900 -3568.7599 -3568.7599 -0.64490798 -0.42477703 -2.8610527 1.3511058 -3568.7599 0 1975000 -3568.7599 -3568.7599 -0.3580537 3.9274471 -4.1214555 -0.88015269 -3568.7599 0 1975100 -3568.7599 -3568.7599 -0.21481288 0.027384932 0.29109495 -0.96291852 -3568.7599 0 1975148 -3568.7599 -3568.7599 -0.17203462 -0.30031266 -0.04235182 -0.17343938 -3568.7599 0 Loop time of 1.02209 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.75430252 -3568.75987616 -3568.75987616 Force two-norm initial, final = 5.88362 0.000405774 Force max component initial, final = 5.189 0.000317513 Final line search alpha, max atom move = 1 0.000317513 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72294 | 0.72294 | 0.72294 | 0.0 | 70.73 Neigh | 0.16307 | 0.16307 | 0.16307 | 0.0 | 15.95 Comm | 0.041112 | 0.041112 | 0.041112 | 0.0 | 4.02 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.09412 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 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 : 1975148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975148 -3568.7157 -3568.7157 181.85936 -256.55432 204.61861 597.51378 -3568.7157 0 1975200 -3568.7158 -3568.7158 -2.963476 -28.451429 17.443927 2.1170731 -3568.7158 0 1975300 -3568.7158 -3568.7158 -0.99697012 -1.6177483 -1.4173642 0.044202211 -3568.7158 0 1975400 -3568.7158 -3568.7158 0.34861398 0.86513554 -0.21598007 0.39668646 -3568.7158 0 1975500 -3568.7158 -3568.7158 0.12604281 0.20988441 -0.20826379 0.37650781 -3568.7158 0 1975600 -3568.7158 -3568.7158 -0.0029504905 0.0098480027 0.03569418 -0.054393654 -3568.7158 0 1975700 -3568.7158 -3568.7158 -1.5554608e-05 7.8981257e-05 8.2992914e-05 -0.00020863799 -3568.7158 0 1975786 -3568.7158 -3568.7158 -9.7423815e-05 -0.00015882556 -6.6835504e-05 -6.6610383e-05 -3568.7158 0 Loop time of 1.12038 on 1 procs for 638 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.71573037 -3568.71582567 -3568.71582567 Force two-norm initial, final = 0.750236 1.95794e-07 Force max component initial, final = 0.631723 1.67921e-07 Final line search alpha, max atom move = 1 1.67921e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90009 | 0.90009 | 0.90009 | 0.0 | 80.34 Neigh | 0.065864 | 0.065864 | 0.065864 | 0.0 | 5.88 Comm | 0.040859 | 0.040859 | 0.040859 | 0.0 | 3.65 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.07 Other | | 0.1126 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975786 -3568.9865 -3568.9865 -1383.9256 758.39299 -1296.9448 -3613.225 -3568.9865 0 1975800 -3568.9889 -3568.9889 -31.969796 317.87794 -555.27455 141.48723 -3568.9889 0 1975900 -3568.9895 -3568.9895 -24.154957 -73.050154 58.360899 -57.775617 -3568.9895 0 1976000 -3568.9895 -3568.9895 -8.5484988 -22.138174 -16.047176 12.539853 -3568.9895 0 1976100 -3568.9895 -3568.9895 0.2070332 1.7197569 -1.11435 0.015692731 -3568.9895 0 1976200 -3568.9895 -3568.9895 0.24759749 0.15335687 0.79194879 -0.2025132 -3568.9895 0 1976300 -3568.9895 -3568.9895 0.11925929 0.11931431 0.14470622 0.093757336 -3568.9895 0 1976400 -3568.9895 -3568.9895 0.077349339 0.06171907 0.13754671 0.032782239 -3568.9895 0 1976500 -3568.9895 -3568.9895 -0.25967946 -0.38984197 -1.0779108 0.68871437 -3568.9895 0 1976600 -3568.9895 -3568.9895 -0.003414093 -0.017463002 0.026140807 -0.018920083 -3568.9895 0 1976700 -3568.9895 -3568.9895 -0.017979744 -0.017212305 0.008290239 -0.045017166 -3568.9895 0 1976800 -3568.9895 -3568.9895 -0.00014782745 0.0011942109 -0.0011648922 -0.00047280106 -3568.9895 0 1976900 -3568.9895 -3568.9895 9.7849475e-07 -1.311145e-05 -1.3030077e-05 2.9077012e-05 -3568.9895 0 1977000 -3568.9895 -3568.9895 -1.0162147e-06 -1.4349042e-06 -1.068606e-06 -5.4513379e-07 -3568.9895 0 1977005 -3568.9895 -3568.9895 4.0139525e-07 6.9377292e-07 5.0748068e-07 2.9321343e-09 -3568.9895 0 Loop time of 2.23101 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3568.98648003 -3568.98947196 -3568.98947196 Force two-norm initial, final = 4.28515 9.26057e-10 Force max component initial, final = 3.82012 7.33447e-10 Final line search alpha, max atom move = 1 7.33447e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7136 | 1.7136 | 1.7136 | 0.0 | 76.81 Neigh | 0.21331 | 0.21331 | 0.21331 | 0.0 | 9.56 Comm | 0.085736 | 0.085736 | 0.085736 | 0.0 | 3.84 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.02 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.07 Other | | 0.2164 | | | 9.70 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 174 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 : 1977005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977005 -3569.5593 -3569.5593 -2701.2598 2002.8494 -2715.9093 -7390.7196 -3569.5593 0 1977100 -3569.5725 -3569.5725 -44.272987 -29.318574 -32.852559 -70.647827 -3569.5725 0 1977200 -3569.5727 -3569.5727 1.1852874 4.5757762 -0.53221063 -0.48770328 -3569.5727 0 1977300 -3569.5727 -3569.5727 -0.60586827 8.5049303 -14.217479 3.8949436 -3569.5727 0 1977400 -3569.5727 -3569.5727 0.27533142 0.94017651 -0.034506387 -0.079675849 -3569.5727 0 1977500 -3569.5727 -3569.5727 -0.034447904 -0.04367323 -0.0136502 -0.046020282 -3569.5727 0 1977600 -3569.5727 -3569.5727 -0.042121675 -0.066883896 -0.0188812 -0.04059993 -3569.5727 0 1977700 -3569.5727 -3569.5727 0.00034034016 -0.00044229944 0.00076323036 0.00070008956 -3569.5727 0 1977800 -3569.5727 -3569.5727 -2.7779022e-08 -5.9262235e-07 -3.6814171e-07 8.77427e-07 -3569.5727 0 1977893 -3569.5727 -3569.5727 2.8322416e-08 3.6831912e-08 1.9739267e-08 2.8396068e-08 -3569.5727 0 Loop time of 1.68696 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.55932548 -3569.57267626 -3569.57267626 Force two-norm initial, final = 8.90796 6.7241e-11 Force max component initial, final = 7.81347 3.89329e-11 Final line search alpha, max atom move = 1 3.89329e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 73.40 Neigh | 0.22452 | 0.22452 | 0.22452 | 0.0 | 13.31 Comm | 0.067071 | 0.067071 | 0.067071 | 0.0 | 3.98 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.08 Other | | 0.1556 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 182 Dangerous builds = 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 : 1977893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977893 -3570.4127 -3570.4127 -4078.7174 2902.1014 -4197.7064 -10940.547 -3570.4127 0 1977900 -3570.4328 -3570.4328 -313.87489 -903.19316 -754.42463 715.99311 -3570.4328 0 1978000 -3570.4419 -3570.4419 49.527019 34.633456 57.504382 56.44322 -3570.4419 0 1978100 -3570.4423 -3570.4423 -3.1066911 -0.18440203 -11.621769 2.4860981 -3570.4423 0 1978200 -3570.4423 -3570.4423 3.0279392 7.3602464 -1.8030626 3.5266339 -3570.4423 0 1978300 -3570.4423 -3570.4423 -0.012379397 -0.13471794 0.07913717 0.018442579 -3570.4423 0 1978400 -3570.4423 -3570.4423 0.30431494 0.22201113 0.73187295 -0.040939267 -3570.4423 0 1978500 -3570.4423 -3570.4423 0.076461155 0.089443604 0.12695042 0.012989438 -3570.4423 0 1978600 -3570.4423 -3570.4423 -0.004717674 -0.20367525 -0.050498728 0.24002095 -3570.4423 0 1978700 -3570.4423 -3570.4423 0.0068463418 0.038111568 -0.054042615 0.036470073 -3570.4423 0 1978800 -3570.4423 -3570.4423 0.00056388213 0.00087462106 0.0018039364 -0.00098691108 -3570.4423 0 1978900 -3570.4423 -3570.4423 7.0040532e-06 9.3308221e-06 3.1034492e-05 -1.9353154e-05 -3570.4423 0 1979000 -3570.4423 -3570.4423 -1.4055802e-06 -1.0820396e-06 -2.2056762e-06 -9.2902484e-07 -3570.4423 0 1979065 -3570.4423 -3570.4423 -1.2452403e-08 -4.4635172e-08 -1.7820653e-08 2.5098616e-08 -3570.4423 0 Loop time of 2.02808 on 1 procs for 1172 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.41274546 -3570.4423083 -3570.4423083 Force two-norm initial, final = 13.229 9.01262e-11 Force max component initial, final = 11.5651 4.71722e-11 Final line search alpha, max atom move = 1 4.71722e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5436 | 1.5436 | 1.5436 | 0.0 | 76.11 Neigh | 0.22021 | 0.22021 | 0.22021 | 0.0 | 10.86 Comm | 0.076813 | 0.076813 | 0.076813 | 0.0 | 3.79 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.02 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.07 Other | | 0.1856 | | | 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 = 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 : 1979065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979065 -3571.4995 -3571.4995 -5074.4668 3926.77 -5556.036 -13594.134 -3571.4995 0 1979100 -3571.5426 -3571.5426 -1201.9927 -1127.7932 -2762.1368 283.952 -3571.5426 0 1979200 -3571.5465 -3571.5465 24.253669 -95.943564 37.758986 130.94559 -3571.5465 0 1979300 -3571.5466 -3571.5466 -2.3242756 4.3923677 4.419499 -15.784694 -3571.5466 0 1979400 -3571.5466 -3571.5466 -5.7218217 1.3968501 -0.33180913 -18.230506 -3571.5466 0 1979500 -3571.5466 -3571.5466 -0.090194044 1.504188 -0.4356451 -1.339125 -3571.5466 0 1979600 -3571.5466 -3571.5466 -0.78076598 -0.14234692 -0.38302902 -1.816922 -3571.5466 0 1979700 -3571.5466 -3571.5466 0.06771926 0.11840506 0.11359551 -0.02884279 -3571.5466 0 1979800 -3571.5466 -3571.5466 -0.0062352127 0.02275852 -0.030830445 -0.010633713 -3571.5466 0 1979900 -3571.5466 -3571.5466 1.4409656e-06 7.9574198e-06 1.0725914e-05 -1.4360438e-05 -3571.5466 0 1979974 -3571.5466 -3571.5466 1.0964043e-07 2.5206691e-07 2.4412411e-07 -1.6726972e-07 -3571.5466 0 Loop time of 1.64831 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.49946459 -3571.54658207 -3571.54658207 Force two-norm initial, final = 16.6547 5.22764e-10 Force max component initial, final = 14.3677 2.6633e-10 Final line search alpha, max atom move = 1 2.6633e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 71.86 Neigh | 0.25667 | 0.25667 | 0.25667 | 0.0 | 15.57 Comm | 0.064229 | 0.064229 | 0.064229 | 0.0 | 3.90 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.07 Other | | 0.1415 | | | 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: 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 = 235 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979974 -3572.7327 -3572.7327 -5763.5189 5005.1992 -6889.5429 -15406.213 -3572.7327 0 1980000 -3572.7868 -3572.7868 -362.87007 679.20695 468.76422 -2236.5814 -3572.7868 0 1980100 -3572.7927 -3572.7927 -175.24941 -79.915691 17.180142 -463.01267 -3572.7927 0 1980200 -3572.7929 -3572.7929 -163.75688 -164.14127 -137.96752 -189.16184 -3572.7929 0 1980300 -3572.7929 -3572.7929 -11.831018 -10.331214 -20.714191 -4.4476493 -3572.7929 0 1980400 -3572.7929 -3572.7929 5.2897647 -2.1449748 6.4330324 11.581236 -3572.7929 0 1980500 -3572.7929 -3572.7929 -0.21006962 -0.12211935 -0.38233999 -0.12574953 -3572.7929 0 1980600 -3572.7929 -3572.7929 -0.6646763 0.32930389 -0.90018764 -1.4231451 -3572.7929 0 1980700 -3572.7929 -3572.7929 0.13680171 0.19891812 0.29230496 -0.080817956 -3572.7929 0 1980800 -3572.7929 -3572.7929 -0.15248576 -0.19664077 -0.13909914 -0.12171735 -3572.7929 0 1980900 -3572.7929 -3572.7929 0.049596835 -0.02691403 0.025789847 0.14991469 -3572.7929 0 1981000 -3572.7929 -3572.7929 -0.061872436 -0.00059019914 -0.034838911 -0.1501882 -3572.7929 0 1981057 -3572.7929 -3572.7929 -0.0039899409 -0.0033196628 -0.010022759 0.0013725986 -3572.7929 0 Loop time of 2.17438 on 1 procs for 1083 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 = -3572.73267556 -3572.79293592 -3572.79293592 Force two-norm initial, final = 19.2416 4.34492e-05 Force max component initial, final = 16.2795 1.05893e-05 Final line search alpha, max atom move = 1 1.05893e-05 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 66.69 Neigh | 0.45314 | 0.45314 | 0.45314 | 0.0 | 20.84 Comm | 0.088917 | 0.088917 | 0.088917 | 0.0 | 4.09 Output | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.12 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.07 Other | | 0.178 | | | 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: 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 = 384 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981057 -3573.9659 -3573.9659 -5673.4542 6161.3791 -8075.3137 -15106.428 -3573.9659 0 1981100 -3574.022 -3574.022 -533.07568 -1022.535 -304.53688 -272.15517 -3574.022 0 1981200 -3574.0249 -3574.0249 96.50264 12.959045 103.6264 172.92248 -3574.0249 0 1981300 -3574.025 -3574.025 -11.718307 -23.541986 31.775247 -43.388183 -3574.025 0 1981400 -3574.025 -3574.025 -0.99471308 1.4430159 -4.1663856 -0.26076952 -3574.025 0 1981500 -3574.025 -3574.025 -1.2495391 -1.5403691 -2.0830321 -0.12521603 -3574.025 0 1981600 -3574.025 -3574.025 0.23261823 0.49418893 0.13823549 0.065430257 -3574.025 0 1981700 -3574.025 -3574.025 0.16670501 0.43736356 -0.29566277 0.35841425 -3574.025 0 1981800 -3574.025 -3574.025 0.25892032 -0.02495738 0.43617091 0.36554742 -3574.025 0 1981861 -3574.025 -3574.025 -0.062523055 -0.047958651 -0.05670375 -0.082906765 -3574.025 0 Loop time of 1.49687 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 = -3573.96589974 -3574.02497183 -3574.02497183 Force two-norm initial, final = 19.8356 0.000174865 Force max component initial, final = 15.959 8.75909e-05 Final line search alpha, max atom move = 1 8.75909e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 71.78 Neigh | 0.22743 | 0.22743 | 0.22743 | 0.0 | 15.19 Comm | 0.06085 | 0.06085 | 0.06085 | 0.0 | 4.07 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.08 Other | | 0.1326 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 196 Dangerous builds = 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 : 1981861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981861 -3574.9586 -3574.9586 -4389.5569 7484.1979 -8916.3805 -11736.488 -3574.9586 0 1981900 -3574.9935 -3574.9935 340.5743 77.578404 473.89144 470.25307 -3574.9935 0 1982000 -3574.9963 -3574.9963 -5.6168235 127.9361 -52.364447 -92.422128 -3574.9963 0 1982100 -3574.9964 -3574.9964 18.602621 113.58341 -27.771742 -30.003807 -3574.9964 0 1982200 -3574.9964 -3574.9964 -36.651492 -43.476242 -67.463144 0.98490875 -3574.9964 0 1982300 -3574.9964 -3574.9964 1.8368808 -2.8090445 5.276077 3.04361 -3574.9964 0 1982400 -3574.9964 -3574.9964 0.074659956 0.18238758 -0.11510749 0.15669977 -3574.9964 0 1982500 -3574.9964 -3574.9964 0.02753914 0.040572589 0.081771074 -0.039726242 -3574.9964 0 1982600 -3574.9964 -3574.9964 0.049353892 0.18547515 -0.062866937 0.025453467 -3574.9964 0 1982700 -3574.9964 -3574.9964 0.0042168597 0.0029080096 -0.00066252911 0.010405099 -3574.9964 0 1982800 -3574.9964 -3574.9964 4.0548307e-05 -4.1152493e-05 8.9746394e-06 0.00015382277 -3574.9964 0 1982900 -3574.9964 -3574.9964 -1.7606943e-08 5.6567294e-06 -2.6479715e-06 -3.0615787e-06 -3574.9964 0 1982927 -3574.9964 -3574.9964 -1.8603766e-07 -2.3192439e-07 -6.7497357e-08 -2.5869124e-07 -3574.9964 0 Loop time of 1.99804 on 1 procs for 1066 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 = -3574.95862483 -3574.99642966 -3574.99642966 Force two-norm initial, final = 17.8825 1.03251e-09 Force max component initial, final = 12.3961 2.73244e-10 Final line search alpha, max atom move = 1 2.73244e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 70.97 Neigh | 0.32574 | 0.32574 | 0.32574 | 0.0 | 16.30 Comm | 0.0953 | 0.0953 | 0.0953 | 0.0 | 4.77 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.11 Other | | 0.1566 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1982927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982927 -3575.3852 -3575.3852 -1790.3563 8712.1236 -9184.1753 -4899.0172 -3575.3852 0 1983000 -3575.3937 -3575.3937 -33.77641 19.762739 -42.399801 -78.692167 -3575.3937 0 1983100 -3575.3939 -3575.3939 3.6842718 6.7855658 2.2660121 2.0012374 -3575.3939 0 1983200 -3575.3939 -3575.3939 0.78367695 -2.595868 4.3924219 0.55447697 -3575.3939 0 1983300 -3575.3939 -3575.3939 1.2242669 1.3816218 2.9747034 -0.68352456 -3575.3939 0 1983400 -3575.3939 -3575.3939 0.011148019 -0.034604568 0.034497452 0.033551171 -3575.3939 0 1983500 -3575.3939 -3575.3939 0.0023964203 0.014064986 -0.008098257 0.001222532 -3575.3939 0 1983600 -3575.3939 -3575.3939 -0.00082331261 -0.0013652866 0.0056460037 -0.006750655 -3575.3939 0 1983700 -3575.3939 -3575.3939 -6.2959208e-07 -6.9414843e-07 -7.1062399e-07 -4.8400381e-07 -3575.3939 0 1983728 -3575.3939 -3575.3939 7.702705e-07 7.7401194e-07 4.494161e-07 1.0873835e-06 -3575.3939 0 Loop time of 1.19904 on 1 procs for 801 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 = -3575.3852249 -3575.39385689 -3575.39385689 Force two-norm initial, final = 14.426 2.7022e-09 Force max component initial, final = 9.69868 1.14833e-09 Final line search alpha, max atom move = 1 1.14833e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91527 | 0.91527 | 0.91527 | 0.0 | 76.33 Neigh | 0.14005 | 0.14005 | 0.14005 | 0.0 | 11.68 Comm | 0.044309 | 0.044309 | 0.044309 | 0.0 | 3.70 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.09865 | | | 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: 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 = 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 : 1983728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983728 -3574.915 -3574.915 2233.6289 9470.3249 -8682.9498 5913.5116 -3574.915 0 1983800 -3574.9257 -3574.9257 34.799175 62.152309 14.676635 27.568581 -3574.9257 0 1983900 -3574.9259 -3574.9259 -56.334827 -113.40749 -64.119224 8.5222367 -3574.9259 0 1984000 -3574.9259 -3574.9259 -1.7823672 -0.87883472 -1.1848525 -3.2834143 -3574.9259 0 1984100 -3574.9259 -3574.9259 1.6190368 3.5417746 0.8815105 0.43382541 -3574.9259 0 1984200 -3574.9259 -3574.9259 -0.12328668 -0.12541296 -0.076510941 -0.16793613 -3574.9259 0 1984300 -3574.9259 -3574.9259 -0.00030892701 -0.0067280519 -0.003150152 0.0089514229 -3574.9259 0 1984400 -3574.9259 -3574.9259 0.0013580188 0.0031382064 0.0012748404 -0.00033899056 -3574.9259 0 1984500 -3574.9259 -3574.9259 1.56895e-07 -2.0705939e-06 -1.5777545e-06 4.1190334e-06 -3574.9259 0 1984600 -3574.9259 -3574.9259 -1.0500398e-06 -4.5077199e-07 -3.59597e-07 -2.3397503e-06 -3574.9259 0 Loop time of 1.30263 on 1 procs for 872 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 = -3574.91497355 -3574.92590055 -3574.92590055 Force two-norm initial, final = 15.0638 2.59804e-09 Force max component initial, final = 10.0002 2.47059e-09 Final line search alpha, max atom move = 1 2.47059e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 76.81 Neigh | 0.14494 | 0.14494 | 0.14494 | 0.0 | 11.13 Comm | 0.047874 | 0.047874 | 0.047874 | 0.0 | 3.68 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1083 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1984600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984600 -3573.3864 -3573.3864 7150.5059 9452.3786 -7352.9056 19352.045 -3573.3864 0 1984700 -3573.4738 -3573.4738 -230.33647 -542.00778 182.24828 -331.2499 -3573.4738 0 1984800 -3573.475 -3573.475 57.28317 28.256772 86.462408 57.130331 -3573.475 0 1984900 -3573.475 -3573.475 -55.359149 -124.61909 -10.065791 -31.392569 -3573.475 0 1985000 -3573.475 -3573.475 -2.7585248 3.8090495 -0.68377647 -11.400847 -3573.475 0 1985100 -3573.475 -3573.475 -0.50326175 -0.082379794 -0.54813725 -0.87926821 -3573.475 0 1985200 -3573.475 -3573.475 0.15087659 2.7445763 -1.0398077 -1.2521389 -3573.475 0 1985300 -3573.475 -3573.475 -0.058569255 -0.57946362 0.03934118 0.36441468 -3573.475 0 1985400 -3573.475 -3573.475 -0.12716463 -0.1812156 -0.085007771 -0.11527052 -3573.475 0 1985500 -3573.475 -3573.475 -0.00026558787 0.0016998926 0.0051451609 -0.0076418172 -3573.475 0 1985600 -3573.475 -3573.475 -3.6317578e-06 -3.0151144e-05 6.2125262e-05 -4.2869391e-05 -3573.475 0 1985700 -3573.475 -3573.475 -4.5032375e-06 -2.1883961e-06 -7.3929966e-06 -3.9283197e-06 -3573.475 0 1985786 -3573.475 -3573.475 4.7828507e-08 2.1133526e-08 1.3369268e-07 -1.1340683e-08 -3573.475 0 Loop time of 1.81004 on 1 procs for 1186 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 = -3573.3864002 -3573.47498764 -3573.47498764 Force two-norm initial, final = 24.873 1.52583e-10 Force max component initial, final = 20.4364 1.41251e-10 Final line search alpha, max atom move = 1 1.41251e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 77.53 Neigh | 0.18571 | 0.18571 | 0.18571 | 0.0 | 10.26 Comm | 0.065812 | 0.065812 | 0.065812 | 0.0 | 3.64 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.06 Other | | 0.1539 | | | 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 = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985786 -3570.9518 -3570.9518 11819.837 8359.393 -5531.6341 32631.752 -3570.9518 0 1985800 -3571.1375 -3571.1375 -1437.8188 -1734.0184 103.12923 -2682.5673 -3571.1375 0 1985900 -3571.179 -3571.179 829.22549 442.13651 927.63075 1117.9092 -3571.179 0 1986000 -3571.1817 -3571.1817 -31.678117 -24.611906 -27.255888 -43.166556 -3571.1817 0 1986100 -3571.1818 -3571.1818 39.565724 79.902319 16.252956 22.541896 -3571.1818 0 1986200 -3571.1818 -3571.1818 -3.4036738 -5.438716 -8.8167466 4.0444413 -3571.1818 0 1986300 -3571.1818 -3571.1818 -0.76772086 -0.24299572 -0.60454983 -1.455617 -3571.1818 0 1986400 -3571.1818 -3571.1818 1.2353367 0.055946881 1.709706 1.9403571 -3571.1818 0 1986500 -3571.1818 -3571.1818 0.00036367846 0.0027540672 0.0053988248 -0.0070618566 -3571.1818 0 1986600 -3571.1818 -3571.1818 5.6612038e-06 4.5331955e-06 3.5732418e-07 1.2093092e-05 -3571.1818 0 1986700 -3571.1818 -3571.1818 -2.71433e-07 -3.2736134e-07 -2.0612607e-07 -2.8081159e-07 -3571.1818 0 1986730 -3571.1818 -3571.1818 -6.2050676e-10 -8.0591854e-08 5.5743661e-08 2.2986673e-08 -3571.1818 0 Loop time of 1.60164 on 1 procs for 944 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 = -3570.95179772 -3571.18177337 -3571.18177337 Force two-norm initial, final = 37.5951 1.36559e-10 Force max component initial, final = 34.469 8.51632e-11 Final line search alpha, max atom move = 1 8.51632e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 69.76 Neigh | 0.29748 | 0.29748 | 0.29748 | 0.0 | 18.57 Comm | 0.061974 | 0.061974 | 0.061974 | 0.0 | 3.87 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.1237 | | | 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: 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 = 294 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986730 -3568.0029 -3568.0029 14913.759 6334.8791 -3758.2775 42164.675 -3568.0029 0 1986800 -3568.3568 -3568.3568 -925.25863 -826.37768 -1115.1944 -834.20385 -3568.3568 0 1986900 -3568.3657 -3568.3657 -58.701419 -62.468581 -204.39212 90.756447 -3568.3657 0 1987000 -3568.366 -3568.366 -8.3701522 -1.3421734 -16.484167 -7.2841158 -3568.366 0 1987100 -3568.366 -3568.366 -16.313845 -0.98565268 -33.057921 -14.897962 -3568.366 0 1987200 -3568.366 -3568.366 -97.972203 -153.77938 -111.19921 -28.938019 -3568.366 0 1987300 -3568.3661 -3568.3661 -0.34383864 -0.28002664 -0.35476345 -0.39672585 -3568.3661 0 1987400 -3568.3661 -3568.3661 0.00023910212 -0.0011672259 4.0366127e-05 0.0018441661 -3568.3661 0 1987500 -3568.3661 -3568.3661 2.0222511e-06 -2.7074621e-05 2.7652953e-05 5.4884217e-06 -3568.3661 0 1987577 -3568.3661 -3568.3661 1.3256646e-06 1.5741403e-06 6.7290503e-07 1.7299484e-06 -3568.3661 0 Loop time of 1.52916 on 1 procs for 847 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 = -3568.00290707 -3568.36605314 -3568.36605314 Force two-norm initial, final = 47.2294 2.58991e-09 Force max component initial, final = 44.5573 1.8279e-09 Final line search alpha, max atom move = 1 1.8279e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 66.61 Neigh | 0.33422 | 0.33422 | 0.33422 | 0.0 | 21.86 Comm | 0.060796 | 0.060796 | 0.060796 | 0.0 | 3.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.05 Other | | 0.1146 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 326 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 : 1987577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987577 -3564.9332 -3564.9332 16220.872 4154.3255 -2304.1569 46812.446 -3564.9332 0 1987600 -3565.3168 -3565.3168 806.40345 1214.3173 657.69883 547.19425 -3565.3168 0 1987700 -3565.3614 -3565.3614 176.32378 469.38911 55.846968 3.7352733 -3565.3614 0 1987800 -3565.3632 -3565.3632 13.391258 82.703758 21.866786 -64.396769 -3565.3632 0 1987900 -3565.3632 -3565.3632 -7.9463147 -7.3847509 -9.3175433 -7.1366499 -3565.3632 0 1988000 -3565.3632 -3565.3632 1.2819043 -2.4291296 3.9122535 2.3625891 -3565.3632 0 1988100 -3565.3632 -3565.3632 -0.69760612 -0.61743939 -1.38787 -0.087508967 -3565.3632 0 1988200 -3565.3632 -3565.3632 -0.77049417 -0.14786726 -0.844937 -1.3186782 -3565.3632 0 1988293 -3565.3632 -3565.3632 0.27588246 0.30030552 0.55020131 -0.022859449 -3565.3632 0 Loop time of 1.28802 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.93317277 -3565.36322768 -3565.36322768 Force two-norm initial, final = 51.9335 0.000815207 Force max component initial, final = 49.4958 0.000582089 Final line search alpha, max atom move = 1 0.000582089 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86892 | 0.86892 | 0.86892 | 0.0 | 67.46 Neigh | 0.26923 | 0.26923 | 0.26923 | 0.0 | 20.90 Comm | 0.050699 | 0.050699 | 0.050699 | 0.0 | 3.94 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.09838 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 260 Dangerous builds = 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 : 1988293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988293 -3561.9962 -3561.9962 15965.908 1857.6058 -1286.3274 47326.446 -3561.9962 0 1988300 -3562.2902 -3562.2902 4267.8752 2393.0673 2579.5968 7830.9614 -3562.2902 0 1988400 -3562.4261 -3562.4261 75.385969 81.367034 81.047785 63.743088 -3562.4261 0 1988500 -3562.4267 -3562.4267 -6.951455 98.09865 73.415971 -192.36899 -3562.4267 0 1988600 -3562.4268 -3562.4268 -20.45582 -24.927324 -9.6329959 -26.80714 -3562.4268 0 1988700 -3562.4268 -3562.4268 0.80451002 0.4145076 0.45363722 1.5453853 -3562.4268 0 1988800 -3562.4268 -3562.4268 0.87719265 0.20844078 2.4080344 0.015102776 -3562.4268 0 1988900 -3562.4268 -3562.4268 -2.9905803 -2.3850905 -3.9710641 -2.6155863 -3562.4268 0 1989000 -3562.4268 -3562.4268 -0.014774205 0.028183427 0.021429266 -0.093935308 -3562.4268 0 1989100 -3562.4268 -3562.4268 -0.0012930166 -0.00081406746 -0.0038786692 0.00081368674 -3562.4268 0 1989200 -3562.4268 -3562.4268 -0.00016774807 6.5929225e-05 -0.00021295632 -0.00035621711 -3562.4268 0 1989300 -3562.4268 -3562.4268 -3.5390193e-07 1.7617334e-06 -1.2037529e-06 -1.6196863e-06 -3562.4268 0 1989400 -3562.4268 -3562.4268 -2.1370443e-07 1.2113556e-07 -8.9420766e-07 1.3195882e-07 -3562.4268 0 1989445 -3562.4268 -3562.4268 -2.7855409e-08 4.0733775e-08 5.7086867e-08 -1.8138687e-07 -3562.4268 0 Loop time of 2.11128 on 1 procs for 1152 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 = -3561.9961553 -3562.42682368 -3562.42682368 Force two-norm initial, final = 52.2789 2.84434e-10 Force max component initial, final = 50.0699 1.91888e-10 Final line search alpha, max atom move = 1 1.91888e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 73.78 Neigh | 0.28149 | 0.28149 | 0.28149 | 0.0 | 13.33 Comm | 0.081017 | 0.081017 | 0.081017 | 0.0 | 3.84 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.06 Other | | 0.1896 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 249 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 : 1989445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989445 -3559.3241 -3559.3241 14825.644 166.71131 -651.42339 44961.643 -3559.3241 0 1989500 -3559.6868 -3559.6868 482.26323 359.50897 1044.2067 43.074006 -3559.6868 0 1989600 -3559.7066 -3559.7066 159.938 -272.38543 510.47582 241.7236 -3559.7066 0 1989700 -3559.7069 -3559.7069 36.327249 -0.3608418 -42.991313 152.3339 -3559.7069 0 1989800 -3559.7069 -3559.7069 -93.770074 -125.15142 -140.95219 -15.206615 -3559.7069 0 1989900 -3559.7069 -3559.7069 5.2108907 17.019685 4.4184858 -5.8054985 -3559.7069 0 1990000 -3559.7069 -3559.7069 -1.0924557 -1.5336479 -0.5686584 -1.1750609 -3559.7069 0 1990100 -3559.7069 -3559.7069 -0.41687618 -0.38181287 0.11222271 -0.98103838 -3559.7069 0 1990163 -3559.7069 -3559.7069 0.45005333 0.47454858 0.93027812 -0.054666715 -3559.7069 0 Loop time of 1.52564 on 1 procs for 718 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 = -3559.32405307 -3559.70694157 -3559.70694157 Force two-norm initial, final = 49.5904 0.00111066 Force max component initial, final = 47.5983 0.000985374 Final line search alpha, max atom move = 1 0.000985374 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94574 | 0.94574 | 0.94574 | 0.0 | 61.99 Neigh | 0.40099 | 0.40099 | 0.40099 | 0.0 | 26.28 Comm | 0.061872 | 0.061872 | 0.061872 | 0.0 | 4.06 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Other | | 0.1161 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 357 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990163 -3556.9599 -3556.9599 13431.279 -653.70321 -263.05439 41210.596 -3556.9599 0 1990200 -3557.2623 -3557.2623 -979.00109 -1996.0335 -117.60366 -823.36616 -3557.2623 0 1990300 -3557.2773 -3557.2773 -118.62912 -178.96722 -204.35308 27.43294 -3557.2773 0 1990400 -3557.2785 -3557.2785 0.65940794 -23.824866 42.491674 -16.688584 -3557.2785 0 1990500 -3557.2786 -3557.2786 -18.726335 -42.067852 -6.835795 -7.2753585 -3557.2786 0 1990600 -3557.2786 -3557.2786 -3.6798193 -5.1454279 -4.9606869 -0.93334301 -3557.2786 0 1990700 -3557.2786 -3557.2786 -0.84589468 -0.26305915 -0.89217074 -1.3824541 -3557.2786 0 1990800 -3557.2786 -3557.2786 -0.026706787 -0.048513948 -0.048577273 0.016970861 -3557.2786 0 1990900 -3557.2786 -3557.2786 -0.0077355097 -0.038149122 0.013547119 0.0013954743 -3557.2786 0 1991000 -3557.2786 -3557.2786 -0.00023836364 -0.00011873686 -0.0013923055 0.00079595146 -3557.2786 0 1991100 -3557.2786 -3557.2786 0.00083892203 -0.0027437091 0.00055431729 0.0047061578 -3557.2786 0 1991200 -3557.2786 -3557.2786 0.00024704982 0.00027557887 0.00017472362 0.00029084698 -3557.2786 0 1991220 -3557.2786 -3557.2786 5.3911127e-05 5.7010555e-05 5.8495456e-05 4.6227369e-05 -3557.2786 0 Loop time of 1.76904 on 1 procs for 1057 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 = -3556.95989929 -3557.27857746 -3557.27857746 Force two-norm initial, final = 45.414 2.02905e-07 Force max component initial, final = 43.6541 6.1996e-08 Final line search alpha, max atom move = 1 6.1996e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2832 | 1.2832 | 1.2832 | 0.0 | 72.54 Neigh | 0.26767 | 0.26767 | 0.26767 | 0.0 | 15.13 Comm | 0.068009 | 0.068009 | 0.068009 | 0.0 | 3.84 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.06 Other | | 0.1489 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 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 : 1991220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991220 -3554.9206 -3554.9206 11827.975 -1145.7555 -46.903602 36676.584 -3554.9206 0 1991300 -3555.1683 -3555.1683 399.39716 222.00058 -14.217372 990.40827 -3555.1683 0 1991400 -3555.1708 -3555.1708 18.242029 -65.842816 51.421413 69.147489 -3555.1708 0 1991500 -3555.171 -3555.171 1.7761094 32.47336 -30.42655 3.2815186 -3555.171 0 1991600 -3555.171 -3555.171 3.3264579 0.85576979 2.7441222 6.3794817 -3555.171 0 1991700 -3555.171 -3555.171 -0.54390672 -1.2222619 0.12945462 -0.53891289 -3555.171 0 1991800 -3555.171 -3555.171 -0.037813859 -0.065108171 -0.52755331 0.4792199 -3555.171 0 1991900 -3555.171 -3555.171 -0.079537314 -0.087048601 -0.063890821 -0.08767252 -3555.171 0 1992000 -3555.171 -3555.171 -0.024448448 -0.061825092 0.013248798 -0.02476905 -3555.171 0 1992100 -3555.171 -3555.171 5.3740588e-05 4.9211209e-05 5.6238337e-05 5.577222e-05 -3555.171 0 1992200 -3555.171 -3555.171 -2.7854338e-07 -1.3378502e-06 -1.4270549e-06 1.929275e-06 -3555.171 0 1992300 -3555.171 -3555.171 -3.983393e-07 -9.392575e-07 -3.8034091e-07 1.245805e-07 -3555.171 0 1992338 -3555.171 -3555.171 6.2637851e-08 8.7447926e-08 8.2478592e-08 1.7987036e-08 -3555.171 0 Loop time of 1.89356 on 1 procs for 1118 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 = -3554.920617 -3555.17101916 -3555.17101916 Force two-norm initial, final = 40.3906 1.81285e-10 Force max component initial, final = 38.8739 9.27426e-11 Final line search alpha, max atom move = 1 9.27426e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 73.63 Neigh | 0.26221 | 0.26221 | 0.26221 | 0.0 | 13.85 Comm | 0.072148 | 0.072148 | 0.072148 | 0.0 | 3.81 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.1637 | | | 8.64 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: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 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 : 1992338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992338 -3553.1968 -3553.1968 9892.8962 -1625.5565 12.252113 31291.993 -3553.1968 0 1992400 -3553.3776 -3553.3776 -161.0416 -141.97592 -194.81421 -146.33466 -3553.3776 0 1992500 -3553.382 -3553.382 -127.2999 4.7435788 -224.36379 -162.27948 -3553.382 0 1992600 -3553.3821 -3553.3821 -12.521511 -44.301681 3.8196572 2.9174921 -3553.3821 0 1992700 -3553.3821 -3553.3821 -5.3339102 34.386144 -41.248752 -9.1391219 -3553.3821 0 1992800 -3553.3821 -3553.3821 2.7996106 -22.701504 10.805553 20.294783 -3553.3821 0 1992900 -3553.3821 -3553.3821 -0.74034219 -1.1112336 -0.58039787 -0.52939506 -3553.3821 0 1993000 -3553.3821 -3553.3821 -0.18275293 -0.14041551 -0.20129638 -0.20654691 -3553.3821 0 1993100 -3553.3821 -3553.3821 -0.071757822 -0.21432835 -0.13602667 0.13508155 -3553.3821 0 1993113 -3553.3821 -3553.3821 0.05995306 0.034961651 0.021641093 0.12325644 -3553.3821 0 Loop time of 1.43328 on 1 procs for 775 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 = -3553.19677333 -3553.38211834 -3553.38211834 Force two-norm initial, final = 34.4887 0.000161008 Force max component initial, final = 33.1844 0.00013071 Final line search alpha, max atom move = 1 0.00013071 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94633 | 0.94633 | 0.94633 | 0.0 | 66.03 Neigh | 0.31833 | 0.31833 | 0.31833 | 0.0 | 22.21 Comm | 0.058145 | 0.058145 | 0.058145 | 0.0 | 4.06 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.05 Other | | 0.1095 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 310 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 : 1993113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993113 -3551.7683 -3551.7683 8123.5226 -1793.0209 48.57976 26115.009 -3551.7683 0 1993200 -3551.898 -3551.898 -15.005702 -92.976954 162.08713 -114.12728 -3551.898 0 1993300 -3551.8989 -3551.8989 24.572166 4.0668652 46.604989 23.044642 -3551.8989 0 1993400 -3551.899 -3551.899 11.791131 -3.0547034 35.626995 2.8011011 -3551.899 0 1993500 -3551.899 -3551.899 2.1057864 1.5411636 8.6987805 -3.9225848 -3551.899 0 1993600 -3551.899 -3551.899 0.0076635277 -1.0783617 0.91494018 0.18641212 -3551.899 0 1993633 -3551.899 -3551.899 0.31090347 0.20908638 0.0013907131 0.72223331 -3551.899 0 Loop time of 1.01403 on 1 procs for 520 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 = -3551.7683311 -3551.89902192 -3551.89902192 Force two-norm initial, final = 28.8016 0.000889004 Force max component initial, final = 27.7072 0.000766267 Final line search alpha, max atom move = 1 0.000766267 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63231 | 0.63231 | 0.63231 | 0.0 | 62.36 Neigh | 0.26558 | 0.26558 | 0.26558 | 0.0 | 26.19 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 4.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.07349 | | | 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: 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 = 258 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993633 -3550.6205 -3550.6205 6462.1852 -1762.8871 100.30258 21049.14 -3550.6205 0 1993700 -3550.7051 -3550.7051 -2257.2405 -1241.6451 -3404.706 -2125.3703 -3550.7051 0 1993800 -3550.7065 -3550.7065 -43.218137 -82.338281 -138.51923 91.203101 -3550.7065 0 1993900 -3550.7065 -3550.7065 -8.9406909 -8.2242829 -7.8697542 -10.728036 -3550.7065 0 1994000 -3550.7065 -3550.7065 2.7053293 2.1732051 3.0976253 2.8451573 -3550.7065 0 1994100 -3550.7065 -3550.7065 -2.9072531 -5.9681754 8.2207556 -10.974339 -3550.7065 0 1994200 -3550.7065 -3550.7065 -1.9616892 2.3898834 -4.8891913 -3.3857599 -3550.7065 0 1994300 -3550.7065 -3550.7065 -0.40915616 -0.66434995 -0.099170088 -0.46394843 -3550.7065 0 1994400 -3550.7065 -3550.7065 0.039754841 0.047060662 0.020757838 0.051446023 -3550.7065 0 1994443 -3550.7065 -3550.7065 -0.00074877547 -0.0013212292 0.0033902267 -0.0043153239 -3550.7065 0 Loop time of 1.40407 on 1 procs for 810 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 = -3550.62049488 -3550.70652584 -3550.70652584 Force two-norm initial, final = 23.2355 8.45833e-06 Force max component initial, final = 22.3413 4.58024e-06 Final line search alpha, max atom move = 1 4.58024e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97061 | 0.97061 | 0.97061 | 0.0 | 69.13 Neigh | 0.26756 | 0.26756 | 0.26756 | 0.0 | 19.06 Comm | 0.054867 | 0.054867 | 0.054867 | 0.0 | 3.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.05 Other | | 0.1101 | | | 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: 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 = 260 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994443 -3549.7374 -3549.7374 5081.4611 -1258.5733 225.69314 16277.263 -3549.7374 0 1994500 -3549.7875 -3549.7875 -69.719752 -548.37735 -50.184975 389.40307 -3549.7875 0 1994600 -3549.7893 -3549.7893 -95.711854 -139.40644 -200.62581 52.896684 -3549.7893 0 1994700 -3549.7893 -3549.7893 6.3612723 4.5500336 8.274443 6.2593403 -3549.7893 0 1994800 -3549.7894 -3549.7894 -2.0343702 -1.179698 -2.9522442 -1.9711685 -3549.7894 0 1994900 -3549.7894 -3549.7894 -0.51608881 -0.48373426 -0.57289448 -0.49163769 -3549.7894 0 1994987 -3549.7894 -3549.7894 -0.10520946 0.16360394 -0.1116846 -0.36754772 -3549.7894 0 Loop time of 0.941474 on 1 procs for 544 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 = -3549.73736147 -3549.78935136 -3549.78935136 Force two-norm initial, final = 17.9536 0.000486781 Force max component initial, final = 17.2821 0.00039024 Final line search alpha, max atom move = 1 0.00039024 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64311 | 0.64311 | 0.64311 | 0.0 | 68.31 Neigh | 0.18827 | 0.18827 | 0.18827 | 0.0 | 20.00 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 3.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.06 Other | | 0.07225 | | | 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: 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 = 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 : 1994987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994987 -3549.1063 -3549.1063 3485.2083 -1036.4572 24.7569 11467.325 -3549.1063 0 1995000 -3549.1276 -3549.1276 309.12694 83.660925 -279.59307 1123.313 -3549.1276 0 1995100 -3549.1327 -3549.1327 -130.99384 172.94003 -133.78294 -432.1386 -3549.1327 0 1995200 -3549.1328 -3549.1328 -24.964607 -37.176977 -20.558857 -17.157987 -3549.1328 0 1995300 -3549.1329 -3549.1329 2.8569259 2.9913916 2.8788808 2.7005051 -3549.1329 0 1995400 -3549.1329 -3549.1329 -1.0478567 -1.1051766 -0.9748401 -1.0635535 -3549.1329 0 1995500 -3549.1329 -3549.1329 -0.46569206 -0.2973282 -0.80925894 -0.29048905 -3549.1329 0 1995600 -3549.1329 -3549.1329 -0.018443475 -0.022152626 0.1323568 -0.16553459 -3549.1329 0 1995700 -3549.1329 -3549.1329 -0.11345989 -0.28611314 -0.32980715 0.27554061 -3549.1329 0 1995800 -3549.1329 -3549.1329 -0.0089593407 -0.016055582 -0.0034212576 -0.0074011824 -3549.1329 0 1995900 -3549.1329 -3549.1329 -0.00016533865 0.00027076759 -0.00052538398 -0.00024139954 -3549.1329 0 1996000 -3549.1329 -3549.1329 2.1582439e-08 3.5003686e-07 -1.3777715e-07 -1.4751239e-07 -3549.1329 0 1996039 -3549.1329 -3549.1329 2.2080161e-07 2.0559424e-06 -8.5776945e-07 -5.3576813e-07 -3549.1329 0 Loop time of 1.65828 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 = -3549.1062818 -3549.13285524 -3549.13285524 Force two-norm initial, final = 12.6661 2.44757e-09 Force max component initial, final = 12.1784 2.18386e-09 Final line search alpha, max atom move = 1 2.18386e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 74.97 Neigh | 0.21312 | 0.21312 | 0.21312 | 0.0 | 12.85 Comm | 0.061795 | 0.061795 | 0.061795 | 0.0 | 3.73 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1389 | | | 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: 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 = 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 : 1996039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996039 -3548.7196 -3548.7196 2039.1078 -734.06241 -81.484281 6932.8702 -3548.7196 0 1996100 -3548.7292 -3548.7292 -23.833596 20.596406 -177.31011 85.212914 -3548.7292 0 1996200 -3548.7296 -3548.7296 16.85322 48.318666 -7.5201703 9.7611654 -3548.7296 0 1996300 -3548.7296 -3548.7296 -4.2121044 9.0942242 -9.108466 -12.622071 -3548.7296 0 1996400 -3548.7296 -3548.7296 -0.4782281 -0.6976494 -1.6771343 0.94009936 -3548.7296 0 1996500 -3548.7296 -3548.7296 0.37280505 -0.76657182 0.65961547 1.2253715 -3548.7296 0 1996600 -3548.7296 -3548.7296 0.18021936 0.18733759 0.45183931 -0.098518818 -3548.7296 0 1996700 -3548.7296 -3548.7296 0.099528979 0.18499804 0.10974233 0.003846573 -3548.7296 0 1996800 -3548.7296 -3548.7296 -0.037494997 -0.032957026 -0.039038769 -0.040489196 -3548.7296 0 1996900 -3548.7296 -3548.7296 -0.00030580086 -0.00047377189 -0.00038009796 -6.3532733e-05 -3548.7296 0 1997000 -3548.7296 -3548.7296 -3.8203348e-06 -3.9333679e-06 -1.8608785e-06 -5.6667579e-06 -3548.7296 0 1997100 -3548.7296 -3548.7296 -3.098889e-08 -3.6981603e-08 6.0823872e-09 -6.2067455e-08 -3548.7296 0 1997110 -3548.7296 -3548.7296 1.4209752e-07 9.741066e-08 -9.3303798e-08 4.221857e-07 -3548.7296 0 Loop time of 1.70233 on 1 procs for 1071 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 = -3548.7195913 -3548.7295911 -3548.7295911 Force two-norm initial, final = 7.6733 4.7322e-10 Force max component initial, final = 7.36413 4.48448e-10 Final line search alpha, max atom move = 1 4.48448e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 76.30 Neigh | 0.19028 | 0.19028 | 0.19028 | 0.0 | 11.18 Comm | 0.063588 | 0.063588 | 0.063588 | 0.0 | 3.74 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.06 Other | | 0.1482 | | | 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: 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 = 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 : 1997110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997110 -3548.5704 -3548.5704 898.1167 -59.991087 -42.526721 2796.8679 -3548.5704 0 1997200 -3548.572 -3548.572 -5.844863 -10.193551 -18.749389 11.408351 -3548.572 0 1997300 -3548.572 -3548.572 5.9844982 9.8973324 1.8724508 6.1837113 -3548.572 0 1997385 -3548.572 -3548.572 1.1728149 2.8584784 -0.40204593 1.0620122 -3548.572 0 Loop time of 0.555064 on 1 procs for 275 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 = -3548.57042818 -3548.57202001 -3548.57202001 Force two-norm initial, final = 3.0741 0.00364775 Force max component initial, final = 2.97118 0.00303677 Final line search alpha, max atom move = 1 0.00303677 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33904 | 0.33904 | 0.33904 | 0.0 | 61.08 Neigh | 0.15182 | 0.15182 | 0.15182 | 0.0 | 27.35 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 4.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.05 Other | | 0.04044 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59505 ave 59505 max 59505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59505 Ave neighs/atom = 512.974 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 : 1997385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997385 -3548.6561 -3548.6561 -442.53218 124.28185 -6.7519855 -1445.1264 -3548.6561 0 1997400 -3548.6565 -3548.6565 224.64413 203.91054 295.76708 174.25476 -3548.6565 0 1997500 -3548.6566 -3548.6566 -2.7353208 -5.5377439 -10.875296 8.2070774 -3548.6566 0 1997600 -3548.6566 -3548.6566 -2.7834239 -4.1257644 -2.3464638 -1.8780435 -3548.6566 0 1997700 -3548.6566 -3548.6566 1.44569 0.98211185 2.1419863 1.2129718 -3548.6566 0 1997800 -3548.6566 -3548.6566 -0.2505106 -0.32252994 -0.27785279 -0.15114908 -3548.6566 0 1997861 -3548.6566 -3548.6566 -0.046256992 -0.032854317 -0.034875438 -0.071041221 -3548.6566 0 Loop time of 0.737879 on 1 procs for 476 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.65614402 -3548.65658194 -3548.65658194 Force two-norm initial, final = 1.59447 0.000102175 Force max component initial, final = 1.53527 7.54723e-05 Final line search alpha, max atom move = 1 7.54723e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54053 | 0.54053 | 0.54053 | 0.0 | 73.25 Neigh | 0.10751 | 0.10751 | 0.10751 | 0.0 | 14.57 Comm | 0.028437 | 0.028437 | 0.028437 | 0.0 | 3.85 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.06 Other | | 0.06089 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997861 -3548.9765 -3548.9765 -1672.0455 450.61962 -35.841774 -5430.9143 -3548.9765 0 1997900 -3548.9826 -3548.9826 -38.927281 -307.55831 -12.703562 203.48003 -3548.9826 0 1998000 -3548.983 -3548.983 -178.06812 -71.850763 -290.60761 -171.74597 -3548.983 0 1998100 -3548.983 -3548.983 3.7720794 -2.9228541 7.4724754 6.7666168 -3548.983 0 1998200 -3548.983 -3548.983 -1.0077789 -5.5481659 9.2415778 -6.7167488 -3548.983 0 1998300 -3548.983 -3548.983 -1.1197339 -1.5336421 -0.85797321 -0.96758642 -3548.983 0 1998400 -3548.983 -3548.983 -0.4578083 -0.31002496 -0.71731955 -0.3460804 -3548.983 0 1998500 -3548.983 -3548.983 -0.51675912 -0.81625251 -0.62527987 -0.108745 -3548.983 0 1998600 -3548.983 -3548.983 0.024878158 0.1489733 -0.29744487 0.22310605 -3548.983 0 1998700 -3548.983 -3548.983 0.0083955309 -0.011848354 0.070434111 -0.033399164 -3548.983 0 1998800 -3548.983 -3548.983 -0.00063238322 -0.0024651596 -0.0016782213 0.0022462312 -3548.983 0 1998900 -3548.983 -3548.983 6.1627782e-06 7.8777071e-05 3.4479488e-05 -9.4768224e-05 -3548.983 0 1999000 -3548.983 -3548.983 1.3060452e-07 4.5014033e-08 3.3285551e-07 1.3944012e-08 -3548.983 0 1999013 -3548.983 -3548.983 -7.2852404e-07 -9.2921109e-07 5.9993166e-08 -1.3163542e-06 -3548.983 0 Loop time of 1.67779 on 1 procs for 1152 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.97650142 -3548.98298631 -3548.98298631 Force two-norm initial, final = 5.99838 2.16268e-09 Force max component initial, final = 5.76952 1.39842e-09 Final line search alpha, max atom move = 1 1.39842e-09 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 78.54 Neigh | 0.14931 | 0.14931 | 0.14931 | 0.0 | 8.90 Comm | 0.061676 | 0.061676 | 0.061676 | 0.0 | 3.68 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.06 Other | | 0.1478 | | | 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: 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 = 156 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 : 1999013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999013 -3549.5398 -3549.5398 -2972.011 777.52797 -99.432695 -9594.1283 -3549.5398 0 1999100 -3549.5594 -3549.5594 141.18641 343.54219 257.13234 -177.1153 -3549.5594 0 1999200 -3549.5598 -3549.5598 -14.64992 -24.155755 -4.4108733 -15.383133 -3549.5598 0 1999300 -3549.5598 -3549.5598 -5.8590989 -7.5808822 -6.8855808 -3.1108336 -3549.5598 0 1999400 -3549.5598 -3549.5598 4.7861129 5.6668285 6.5301937 2.1613164 -3549.5598 0 1999500 -3549.5598 -3549.5598 -0.078883368 -0.029793088 0.49240285 -0.69925987 -3549.5598 0 1999600 -3549.5598 -3549.5598 -0.083175613 -0.081060736 -0.046114786 -0.12235132 -3549.5598 0 1999700 -3549.5598 -3549.5598 -0.0086007862 -0.028705034 -0.033009064 0.035911739 -3549.5598 0 1999800 -3549.5598 -3549.5598 5.5647157e-06 -9.8479433e-06 -6.4796813e-05 9.1338903e-05 -3549.5598 0 1999896 -3549.5598 -3549.5598 3.5682388e-09 1.7238245e-07 -3.9700437e-07 2.3532664e-07 -3549.5598 0 Loop time of 1.3436 on 1 procs for 883 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 = -3549.53981739 -3549.55980932 -3549.55980932 Force two-norm initial, final = 10.5798 1.14629e-09 Force max component initial, final = 10.1914 4.21654e-10 Final line search alpha, max atom move = 1 4.21654e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99055 | 0.99055 | 0.99055 | 0.0 | 73.72 Neigh | 0.19162 | 0.19162 | 0.19162 | 0.0 | 14.26 Comm | 0.050798 | 0.050798 | 0.050798 | 0.0 | 3.78 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.1097 | | | 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: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 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 : 1999896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999896 -3550.3538 -3550.3538 -4130.2322 1143.3593 -129.27144 -13404.784 -3550.3538 0 1999900 -3550.3759 -3550.3759 5655.4391 8105.7267 11537.555 -2676.9642 -3550.3759 0 2000000 -3550.3939 -3550.3939 -92.932184 -340.97642 -305.78488 367.96474 -3550.3939 0 2000100 -3550.3942 -3550.3942 3.4985522 26.273732 3.0053346 -18.78341 -3550.3942 0 2000200 -3550.3942 -3550.3942 7.3130495 11.412086 -1.4083469 11.935409 -3550.3942 0 2000300 -3550.3942 -3550.3942 5.4429645 14.470361 7.3672293 -5.5086969 -3550.3942 0 2000400 -3550.3942 -3550.3942 0.476637 1.1336918 -0.51108561 0.80730477 -3550.3942 0 2000500 -3550.3942 -3550.3942 -0.11556891 -0.26313059 -0.047824183 -0.035751947 -3550.3942 0 2000600 -3550.3942 -3550.3942 -0.0016969583 0.01012955 0.066562893 -0.081783318 -3550.3942 0 2000700 -3550.3942 -3550.3942 3.7778254e-05 9.0034048e-05 -5.5259815e-05 7.8560528e-05 -3550.3942 0 2000800 -3550.3942 -3550.3942 -2.2673335e-06 -3.6845694e-06 -4.6187763e-07 -2.6555534e-06 -3550.3942 0 2000861 -3550.3942 -3550.3942 -1.0064985e-06 -1.2916284e-06 -1.1603957e-06 -5.6747161e-07 -3550.3942 0 Loop time of 1.58517 on 1 procs for 965 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 = -3550.35378204 -3550.39424646 -3550.39424646 Force two-norm initial, final = 14.799 1.98978e-09 Force max component initial, final = 14.2368 1.37145e-09 Final line search alpha, max atom move = 1 1.37145e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 72.70 Neigh | 0.23719 | 0.23719 | 0.23719 | 0.0 | 14.96 Comm | 0.060955 | 0.060955 | 0.060955 | 0.0 | 3.85 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1334 | | | 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: 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 = 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 : 2000861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000861 -3551.4305 -3551.4305 -5376.1959 1331.1294 -64.645916 -17395.071 -3551.4305 0 2000900 -3551.4957 -3551.4957 -1643.8092 -3835.9749 273.87086 -1369.3235 -3551.4957 0 2001000 -3551.4994 -3551.4994 -17.534941 19.95851 -71.285696 -1.2776371 -3551.4994 0 2001100 -3551.4994 -3551.4994 -27.654288 -57.526217 -9.8253854 -15.611261 -3551.4994 0 2001200 -3551.4994 -3551.4994 -3.7275322 -6.1062091 -4.3491248 -0.72726255 -3551.4994 0 2001300 -3551.4994 -3551.4994 2.6637605 1.7448219 1.50908 4.7373796 -3551.4994 0 2001400 -3551.4994 -3551.4994 0.54299606 1.6356416 -0.31691574 0.31026226 -3551.4994 0 2001500 -3551.4994 -3551.4994 0.088757358 0.36544721 -0.20779586 0.10862073 -3551.4994 0 2001600 -3551.4994 -3551.4994 0.0066252318 0.01426231 0.018899762 -0.013286377 -3551.4994 0 2001700 -3551.4994 -3551.4994 0.020356712 0.019158317 -0.015564839 0.057476658 -3551.4994 0 2001800 -3551.4994 -3551.4994 -0.0011232314 -0.0016032473 -0.00066237555 -0.0011040713 -3551.4994 0 2001900 -3551.4994 -3551.4994 5.0790245e-05 4.3874372e-05 8.2969764e-05 2.5526599e-05 -3551.4994 0 2002000 -3551.4994 -3551.4994 -2.9182752e-07 -7.884332e-07 4.9749019e-07 -5.8453956e-07 -3551.4994 0 2002004 -3551.4994 -3551.4994 -4.5184132e-07 -3.0882283e-07 -2.8361542e-07 -7.6308571e-07 -3551.4994 0 Loop time of 1.73429 on 1 procs for 1143 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 = -3551.43054584 -3551.49941446 -3551.49941446 Force two-norm initial, final = 19.1854 9.36e-10 Force max component initial, final = 18.4704 8.10256e-10 Final line search alpha, max atom move = 1 8.10256e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3042 | 1.3042 | 1.3042 | 0.0 | 75.20 Neigh | 0.21642 | 0.21642 | 0.21642 | 0.0 | 12.48 Comm | 0.065119 | 0.065119 | 0.065119 | 0.0 | 3.75 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.1473 | | | 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: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 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 : 2002004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002004 -3552.7846 -3552.7846 -6686.0693 1348.4507 -116.15384 -21290.505 -3552.7846 0 2002100 -3552.8882 -3552.8882 319.18683 -170.92616 700.13633 428.35033 -3552.8882 0 2002200 -3552.8898 -3552.8898 60.588572 141.20288 -20.586238 61.149075 -3552.8898 0 2002300 -3552.8899 -3552.8899 -9.277576 -2.4161251 -2.3834094 -23.033193 -3552.8899 0 2002400 -3552.8899 -3552.8899 -14.748863 -5.734421 -14.748144 -23.764025 -3552.8899 0 2002500 -3552.8899 -3552.8899 -9.3354954 31.726334 -21.841468 -37.891352 -3552.8899 0 2002600 -3552.8899 -3552.8899 0.56009154 -2.0679419 1.4453303 2.3028863 -3552.8899 0 2002690 -3552.8899 -3552.8899 0.044552356 -0.33614964 0.28912958 0.18067713 -3552.8899 0 Loop time of 1.23416 on 1 procs for 686 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 = -3552.7846461 -3552.88989449 -3552.88989449 Force two-norm initial, final = 23.464 0.000587539 Force max component initial, final = 22.5998 0.000356674 Final line search alpha, max atom move = 1 0.000356674 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78895 | 0.78895 | 0.78895 | 0.0 | 63.93 Neigh | 0.30383 | 0.30383 | 0.30383 | 0.0 | 24.62 Comm | 0.050609 | 0.050609 | 0.050609 | 0.0 | 4.10 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.05 Other | | 0.09006 | | | 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: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 Neighbor list builds = 304 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 : 2002690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002690 -3554.4322 -3554.4322 -7868.4541 1411.7778 8.7587313 -25025.899 -3554.4322 0 2002700 -3554.5437 -3554.5437 -8382.5219 -20064.628 -4153.2189 -929.71902 -3554.5437 0 2002800 -3554.5809 -3554.5809 -77.71846 -65.650005 -186.49911 18.993737 -3554.5809 0 2002900 -3554.5813 -3554.5813 3.1969287 2.6005709 -0.95441821 7.9446335 -3554.5813 0 2003000 -3554.5813 -3554.5813 9.327375 1.8082942 15.894637 10.279194 -3554.5813 0 2003100 -3554.5813 -3554.5813 0.96872185 0.38094846 0.44227283 2.0829442 -3554.5813 0 2003200 -3554.5813 -3554.5813 0.67674423 1.0741531 0.10891578 0.84716377 -3554.5813 0 2003300 -3554.5813 -3554.5813 -0.0201683 -0.0066219238 -0.049094863 -0.0047881127 -3554.5813 0 2003400 -3554.5813 -3554.5813 -0.0021872577 -0.00023961681 -0.0045557559 -0.0017664003 -3554.5813 0 2003500 -3554.5813 -3554.5813 0.00026145265 0.00029240542 0.000262974 0.00022897852 -3554.5813 0 2003600 -3554.5813 -3554.5813 1.8998579e-06 8.9836662e-07 3.4293045e-06 1.3719026e-06 -3554.5813 0 2003651 -3554.5813 -3554.5813 -9.2918927e-08 9.3190594e-08 -3.0620023e-07 -6.5747141e-08 -3554.5813 0 Loop time of 1.49141 on 1 procs for 961 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 = -3554.43215936 -3554.58132084 -3554.58132084 Force two-norm initial, final = 27.5792 4.19058e-10 Force max component initial, final = 26.5549 3.2478e-10 Final line search alpha, max atom move = 1 3.2478e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 73.61 Neigh | 0.21114 | 0.21114 | 0.21114 | 0.0 | 14.16 Comm | 0.057712 | 0.057712 | 0.057712 | 0.0 | 3.87 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.1237 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2003651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003651 -3556.3876 -3556.3876 -9153.8091 1177.9571 21.158779 -28660.543 -3556.3876 0 2003700 -3556.5799 -3556.5799 -0.57761956 -563.7493 766.43164 -204.41519 -3556.5799 0 2003800 -3556.5876 -3556.5876 -89.620435 -80.385458 -73.579291 -114.89656 -3556.5876 0 2003900 -3556.5877 -3556.5877 12.905906 -14.876628 19.370318 34.224027 -3556.5877 0 2004000 -3556.5877 -3556.5877 1.2792709 9.8691147 -0.61988851 -5.4114136 -3556.5877 0 2004100 -3556.5877 -3556.5877 2.4958491 1.3065329 1.2541663 4.926848 -3556.5877 0 2004200 -3556.5877 -3556.5877 -0.31599443 -4.2845529 -0.022754516 3.3593241 -3556.5877 0 2004268 -3556.5877 -3556.5877 0.39930919 0.15200492 0.54516889 0.50075377 -3556.5877 0 Loop time of 1.10996 on 1 procs for 617 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 = -3556.3876401 -3556.58769531 -3556.58769531 Force two-norm initial, final = 31.573 0.000842653 Force max component initial, final = 30.3981 0.000577961 Final line search alpha, max atom move = 1 0.000577961 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71716 | 0.71716 | 0.71716 | 0.0 | 64.61 Neigh | 0.26357 | 0.26357 | 0.26357 | 0.0 | 23.75 Comm | 0.045762 | 0.045762 | 0.045762 | 0.0 | 4.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.08279 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 262 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 : 2004268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004268 -3558.657 -3558.657 -10527.595 617.65313 112.5828 -32313.022 -3558.657 0 2004300 -3558.8946 -3558.8946 -1169.6548 -2676.972 -374.27431 -457.71827 -3558.8946 0 2004400 -3558.9129 -3558.9129 -117.91608 -638.6293 -723.70189 1008.5829 -3558.9129 0 2004500 -3558.914 -3558.914 -109.21481 -29.75372 -208.37586 -89.514845 -3558.914 0 2004600 -3558.914 -3558.914 1.7470194 -4.5194848 9.3178809 0.44266207 -3558.914 0 2004700 -3558.914 -3558.914 -6.6978108 -6.8008705 -0.0067364715 -13.285825 -3558.914 0 2004800 -3558.914 -3558.914 -5.7841916 0.53828686 -2.3138863 -15.576975 -3558.914 0 2004900 -3558.914 -3558.914 -0.23296323 -0.31849776 -0.43244547 0.052053553 -3558.914 0 2005000 -3558.914 -3558.914 -0.014226253 -0.014348047 -0.013440352 -0.01489036 -3558.914 0 2005100 -3558.914 -3558.914 0.0015107055 -0.0013776817 0.0078590351 -0.0019492369 -3558.914 0 2005200 -3558.914 -3558.914 -0.00016648601 -0.00015895899 -0.00013195542 -0.00020854362 -3558.914 0 2005261 -3558.914 -3558.914 3.7284438e-05 1.7266575e-05 0.00012832842 -3.374168e-05 -3558.914 0 Loop time of 1.65458 on 1 procs for 993 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.6569613 -3558.91399612 -3558.91399612 Force two-norm initial, final = 35.5668 3.44126e-07 Force max component initial, final = 34.2547 1.35971e-07 Final line search alpha, max atom move = 1 1.35971e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 67.57 Neigh | 0.34026 | 0.34026 | 0.34026 | 0.0 | 20.56 Comm | 0.067015 | 0.067015 | 0.067015 | 0.0 | 4.05 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1283 | | | 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: 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 = 352 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005261 -3561.2326 -3561.2326 -11569.384 -123.84315 313.67701 -34897.987 -3561.2326 0 2005300 -3561.5288 -3561.5288 2061.9156 4604.1951 -2908.7234 4490.2751 -3561.5288 0 2005400 -3561.5425 -3561.5425 -98.392986 -541.1913 -157.77243 403.78477 -3561.5425 0 2005500 -3561.5433 -3561.5433 -112.16091 -56.587298 -135.78672 -144.1087 -3561.5433 0 2005600 -3561.5433 -3561.5433 -33.307484 -39.135738 -55.625744 -5.160969 -3561.5433 0 2005700 -3561.5433 -3561.5433 -5.4594063 -1.0852842 2.7265022 -18.019437 -3561.5433 0 2005800 -3561.5433 -3561.5433 0.41101738 0.67323695 0.035499602 0.52431558 -3561.5433 0 2005900 -3561.5433 -3561.5433 -0.40437974 -0.21226385 -0.49700145 -0.50387392 -3561.5433 0 2006000 -3561.5433 -3561.5433 -0.0024394605 0.012737841 0.0045412653 -0.024597488 -3561.5433 0 2006100 -3561.5433 -3561.5433 -6.1287427e-06 -5.8127065e-05 -8.7580729e-05 0.00012732157 -3561.5433 0 2006114 -3561.5433 -3561.5433 -1.258699e-07 7.7722717e-07 7.5253349e-07 -1.9073704e-06 -3561.5433 0 Loop time of 1.39246 on 1 procs for 853 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 = -3561.23258915 -3561.5433182 -3561.5433182 Force two-norm initial, final = 38.4467 4.21284e-09 Force max component initial, final = 36.974 2.02091e-09 Final line search alpha, max atom move = 1 2.02091e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94896 | 0.94896 | 0.94896 | 0.0 | 68.15 Neigh | 0.27979 | 0.27979 | 0.27979 | 0.0 | 20.09 Comm | 0.056267 | 0.056267 | 0.056267 | 0.0 | 4.04 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.05 Other | | 0.1065 | | | 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: 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 = 290 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 : 2006114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006114 -3564.0632 -3564.0632 -12397.293 -1168.0572 737.23424 -36761.057 -3564.0632 0 2006200 -3564.4123 -3564.4123 -970.11963 -846.11301 -1732.9907 -331.25516 -3564.4123 0 2006300 -3564.4163 -3564.4163 -25.691239 5.394694 -52.479976 -29.988436 -3564.4163 0 2006400 -3564.4165 -3564.4165 -12.67588 -5.8734027 -7.4223915 -24.731845 -3564.4165 0 2006500 -3564.4165 -3564.4165 5.6124775 -32.73688 4.9848323 44.58948 -3564.4165 0 2006600 -3564.4165 -3564.4165 -6.3864595 0.30192019 -25.270558 5.8092587 -3564.4165 0 2006700 -3564.4165 -3564.4165 0.33988761 0.4020091 0.28508998 0.33256376 -3564.4165 0 2006800 -3564.4165 -3564.4165 0.056269306 0.075631659 0.067984372 0.025191885 -3564.4165 0 2006900 -3564.4165 -3564.4165 0.00090990089 0.00082975598 0.00098632243 0.00091362427 -3564.4165 0 2006993 -3564.4165 -3564.4165 -2.1843678e-07 2.5670052e-06 -2.6676473e-06 -5.5466818e-07 -3564.4165 0 Loop time of 1.46004 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.06318474 -3564.41653569 -3564.41653569 Force two-norm initial, final = 40.5498 4.6688e-09 Force max component initial, final = 38.9242 2.82299e-09 Final line search alpha, max atom move = 1 2.82299e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97156 | 0.97156 | 0.97156 | 0.0 | 66.54 Neigh | 0.32066 | 0.32066 | 0.32066 | 0.0 | 21.96 Comm | 0.058824 | 0.058824 | 0.058824 | 0.0 | 4.03 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.05 Other | | 0.1081 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 338 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006993 -3567.0425 -3567.0425 -12822.219 -2532.6218 1346.8201 -37280.854 -3567.0425 0 2007000 -3567.2915 -3567.2915 1601.9805 8583.296 -1891.1364 -1886.2181 -3567.2915 0 2007100 -3567.4095 -3567.4095 -164.71808 -223.87394 -206.17211 -64.108198 -3567.4095 0 2007200 -3567.4106 -3567.4106 -33.859092 1.4289115 -134.20197 31.19578 -3567.4106 0 2007300 -3567.4107 -3567.4107 10.247176 -21.38655 49.651339 2.4767404 -3567.4107 0 2007400 -3567.4107 -3567.4107 22.953988 24.568321 29.758329 14.535314 -3567.4107 0 2007500 -3567.4107 -3567.4107 -1.6503984 -13.390405 12.394081 -3.9548719 -3567.4107 0 2007545 -3567.4107 -3567.4107 0.14295883 0.42238184 0.034059853 -0.027565216 -3567.4107 0 Loop time of 1.08602 on 1 procs for 552 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 = -3567.04254568 -3567.41071792 -3567.41071792 Force two-norm initial, final = 41.2206 0.000700705 Force max component initial, final = 39.4496 0.000446622 Final line search alpha, max atom move = 1 0.000446622 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63517 | 0.63517 | 0.63517 | 0.0 | 58.49 Neigh | 0.33024 | 0.33024 | 0.33024 | 0.0 | 30.41 Comm | 0.046412 | 0.046412 | 0.046412 | 0.0 | 4.27 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.05 Other | | 0.07355 | | | 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: 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 = 338 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 : 2007545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007545 -3569.9706 -3569.9706 -12239.203 -4267.7281 2481.3066 -34931.186 -3569.9706 0 2007600 -3570.2907 -3570.2907 413.25821 307.20186 795.8416 136.73117 -3570.2907 0 2007700 -3570.3024 -3570.3024 119.06237 109.15109 200.80536 47.23066 -3570.3024 0 2007800 -3570.3026 -3570.3026 1.9920952 80.715036 -45.353886 -29.384865 -3570.3026 0 2007900 -3570.3027 -3570.3027 -11.942925 -21.458004 -4.2454845 -10.125287 -3570.3027 0 2008000 -3570.3027 -3570.3027 -2.6882459 1.7057631 -4.0227285 -5.7477722 -3570.3027 0 2008100 -3570.3027 -3570.3027 -0.38528971 -1.0009653 -0.64236108 0.48745729 -3570.3027 0 2008200 -3570.3027 -3570.3027 0.42114435 -0.30699532 0.51318063 1.0572477 -3570.3027 0 2008300 -3570.3027 -3570.3027 -0.012953397 0.15915374 -0.18633574 -0.011678194 -3570.3027 0 2008400 -3570.3027 -3570.3027 -0.006712252 -0.056978373 0.085455488 -0.048613871 -3570.3027 0 2008500 -3570.3027 -3570.3027 0.08411731 0.12937212 0.074391457 0.048588349 -3570.3027 0 2008600 -3570.3027 -3570.3027 0.0031171364 -0.0043153267 -0.024325535 0.037992271 -3570.3027 0 2008700 -3570.3027 -3570.3027 2.9951026e-05 7.7506743e-05 -8.0436618e-06 2.0389996e-05 -3570.3027 0 2008773 -3570.3027 -3570.3027 -4.6577106e-07 -4.3310314e-07 3.7126966e-07 -1.3354797e-06 -3570.3027 0 Loop time of 1.93103 on 1 procs for 1228 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 = -3569.97062598 -3570.3026673 -3570.3026673 Force two-norm initial, final = 38.9223 1.68953e-09 Force max component initial, final = 36.9402 1.41245e-09 Final line search alpha, max atom move = 1 1.41245e-09 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 74.08 Neigh | 0.26222 | 0.26222 | 0.26222 | 0.0 | 13.58 Comm | 0.073451 | 0.073451 | 0.073451 | 0.0 | 3.80 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.06 Other | | 0.1634 | | | 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: 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 = 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 : 2008773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008773 -3572.5419 -3572.5419 -10592.687 -6242.0248 4056.1677 -29592.205 -3572.5419 0 2008800 -3572.7629 -3572.7629 180.80389 -627.23799 -262.17358 1431.8232 -3572.7629 0 2008900 -3572.7805 -3572.7805 260.41277 -320.72919 427.46433 674.50319 -3572.7805 0 2009000 -3572.7809 -3572.7809 -25.152592 -80.352071 -69.3239 74.218194 -3572.7809 0 2009100 -3572.781 -3572.781 12.37552 7.3148098 49.078083 -19.266333 -3572.781 0 2009200 -3572.781 -3572.781 1.7475858 0.83688793 -0.18234048 4.5882098 -3572.781 0 2009300 -3572.781 -3572.781 -9.32285 -0.90105481 -17.047402 -10.020093 -3572.781 0 2009400 -3572.781 -3572.781 1.7318293 -1.2533429 -1.8668409 8.3156718 -3572.781 0 2009500 -3572.781 -3572.781 -0.27265559 0.052135798 -0.60454987 -0.2655527 -3572.781 0 2009600 -3572.781 -3572.781 -0.16390959 -0.11909629 -0.20967256 -0.16295991 -3572.781 0 2009700 -3572.781 -3572.781 -0.052234382 -0.16548654 0.14839641 -0.13961302 -3572.781 0 2009800 -3572.781 -3572.781 -0.045545351 -0.14470771 -0.093194818 0.10126647 -3572.781 0 2009900 -3572.781 -3572.781 0.023849746 0.16699612 0.13434161 -0.2297885 -3572.781 0 2010000 -3572.781 -3572.781 -4.2607336e-06 -2.7381933e-05 2.7419455e-05 -1.2819723e-05 -3572.781 0 2010100 -3572.781 -3572.781 -2.0249531e-06 -1.3858522e-06 -6.5350883e-06 1.8460812e-06 -3572.781 0 2010200 -3572.781 -3572.781 4.0585845e-07 1.2280427e-06 3.8047473e-07 -3.9094213e-07 -3572.781 0 2010289 -3572.781 -3572.781 1.8622086e-08 -1.2315473e-07 3.7878788e-08 1.411422e-07 -3572.781 0 Loop time of 2.33122 on 1 procs for 1516 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 = -3572.54185422 -3572.78095709 -3572.78095709 Force two-norm initial, final = 33.6373 2.15071e-10 Force max component initial, final = 31.2761 1.49192e-10 Final line search alpha, max atom move = 1 1.49192e-10 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7307 | 1.7307 | 1.7307 | 0.0 | 74.24 Neigh | 0.31444 | 0.31444 | 0.31444 | 0.0 | 13.49 Comm | 0.089373 | 0.089373 | 0.089373 | 0.0 | 3.83 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.06 Other | | 0.1951 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 307 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 : 2010289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010289 -3574.3902 -3574.3902 -7918.3384 -8370.2694 5762.1287 -21146.875 -3574.3902 0 2010300 -3574.4822 -3574.4822 2813.1663 -4690.4546 12934.133 195.82039 -3574.4822 0 2010400 -3574.5071 -3574.5071 -412.71236 1444.5989 -2274.1713 -408.56462 -3574.5071 0 2010500 -3574.508 -3574.508 37.808766 57.543337 96.047257 -40.164298 -3574.508 0 2010600 -3574.508 -3574.508 -34.942035 -63.639316 -27.600972 -13.585816 -3574.508 0 2010700 -3574.508 -3574.508 -9.7337952 -0.30052182 -10.828391 -18.072473 -3574.508 0 2010800 -3574.508 -3574.508 -1.7718255 0.31547945 -2.086898 -3.5440579 -3574.508 0 2010900 -3574.508 -3574.508 -0.0028410779 0.14681939 -0.45292784 0.29758521 -3574.508 0 2010997 -3574.508 -3574.508 -0.30113728 -0.44993777 -0.20600069 -0.24747338 -3574.508 0 Loop time of 1.25929 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.39020569 -3574.50803744 -3574.50803744 Force two-norm initial, final = 25.699 0.000681833 Force max component initial, final = 22.3399 0.000475223 Final line search alpha, max atom move = 1 0.000475223 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82444 | 0.82444 | 0.82444 | 0.0 | 65.47 Neigh | 0.28687 | 0.28687 | 0.28687 | 0.0 | 22.78 Comm | 0.051315 | 0.051315 | 0.051315 | 0.0 | 4.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.09586 | | | 7.61 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: 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 = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010997 -3575.2501 -3575.2501 -3489.1674 -9040.2933 7853.7826 -9280.9914 -3575.2501 0 2011000 -3575.2544 -3575.2544 362.90816 6614.6815 -4031.778 -1494.179 -3575.2544 0 2011100 -3575.2744 -3575.2744 -344.43405 -345.34299 -346.67601 -341.28315 -3575.2744 0 2011200 -3575.2746 -3575.2746 0.17153261 5.7064257 26.394733 -31.586561 -3575.2746 0 2011300 -3575.2746 -3575.2746 -7.7831063 -8.5604649 -17.49368 2.7048263 -3575.2746 0 2011400 -3575.2746 -3575.2746 -0.15440758 0.50959308 -0.53733884 -0.435477 -3575.2746 0 2011500 -3575.2746 -3575.2746 0.60846507 0.8447992 0.27705874 0.70353728 -3575.2746 0 2011600 -3575.2746 -3575.2746 -0.057524455 -0.11622466 0.030080738 -0.086429437 -3575.2746 0 2011700 -3575.2746 -3575.2746 -0.013632256 0.038035134 -0.06789127 -0.01104063 -3575.2746 0 2011720 -3575.2746 -3575.2746 -0.031426407 -0.044062735 -0.067178761 0.016962276 -3575.2746 0 Loop time of 1.13521 on 1 procs for 723 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.25007181 -3575.27456514 -3575.27456514 Force two-norm initial, final = 16.2923 8.75895e-05 Force max component initial, final = 9.80146 7.09186e-05 Final line search alpha, max atom move = 1 7.09186e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80642 | 0.80642 | 0.80642 | 0.0 | 71.04 Neigh | 0.1926 | 0.1926 | 0.1926 | 0.0 | 16.97 Comm | 0.04437 | 0.04437 | 0.04437 | 0.0 | 3.91 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.09101 | | | 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: 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 = 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 : 2011720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011720 -3575.1123 -3575.1123 735.9668 -9124.6106 9254.757 2077.754 -3575.1123 0 2011800 -3575.1159 -3575.1159 11.2472 34.241195 4.7718595 -5.2714551 -3575.1159 0 2011900 -3575.1159 -3575.1159 1.6187726 2.3897941 2.1064199 0.36010365 -3575.1159 0 2012000 -3575.1159 -3575.1159 -0.21760384 -0.40840284 -0.62595847 0.38154978 -3575.1159 0 2012100 -3575.1159 -3575.1159 1.748665 3.8620171 0.81364325 0.57033476 -3575.1159 0 2012200 -3575.1159 -3575.1159 0.093085384 0.084750548 0.16712828 0.027377328 -3575.1159 0 2012300 -3575.1159 -3575.1159 0.025806479 0.02108119 0.040366102 0.015972144 -3575.1159 0 2012400 -3575.1159 -3575.1159 0.0039018744 -0.0018156114 -0.0005311534 0.014052388 -3575.1159 0 2012418 -3575.1159 -3575.1159 0.018030433 0.019598248 0.025470484 0.0090225676 -3575.1159 0 Loop time of 1.03543 on 1 procs for 698 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 = -3575.11234757 -3575.11594877 -3575.11594877 Force two-norm initial, final = 13.9149 3.62021e-05 Force max component initial, final = 9.77246 2.68891e-05 Final line search alpha, max atom move = 1 2.68891e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78895 | 0.78895 | 0.78895 | 0.0 | 76.20 Neigh | 0.12033 | 0.12033 | 0.12033 | 0.0 | 11.62 Comm | 0.03869 | 0.03869 | 0.03869 | 0.0 | 3.74 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.08675 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2012418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012418 -3575.5861 -3575.5861 -2180.4331 -389.86104 -280.29239 -5871.1459 -3575.5861 0 2012500 -3575.5948 -3575.5948 -227.95387 -222.84608 129.13596 -590.15149 -3575.5948 0 2012600 -3575.595 -3575.595 1.5170558 2.0088963 -4.6468448 7.1891157 -3575.595 0 2012700 -3575.595 -3575.595 -0.092597053 -7.8159459 2.3680032 5.1701516 -3575.595 0 2012800 -3575.595 -3575.595 -0.38382429 -0.41259736 5.2679875 -6.006863 -3575.595 0 2012900 -3575.595 -3575.595 0.11899433 -0.037557022 0.69878892 -0.30424891 -3575.595 0 2013000 -3575.595 -3575.595 0.053685971 0.082565323 0.14871944 -0.070226846 -3575.595 0 2013100 -3575.595 -3575.595 0.0036757893 -0.0086297768 0.010616156 0.0090409891 -3575.595 0 2013200 -3575.595 -3575.595 0.0074509077 -0.0090210924 0.013215637 0.018158178 -3575.595 0 2013300 -3575.595 -3575.595 -4.4349875e-05 -4.5644301e-05 -2.8269759e-05 -5.9135565e-05 -3575.595 0 2013400 -3575.595 -3575.595 -1.6896443e-07 -1.8694752e-07 -2.1052641e-07 -1.0941936e-07 -3575.595 0 2013500 -3575.595 -3575.595 -7.9563357e-09 -3.1805595e-08 3.6783806e-07 -3.5990147e-07 -3575.595 0 2013519 -3575.595 -3575.595 3.3427106e-08 -7.6813614e-08 4.6041089e-08 1.3105384e-07 -3575.595 0 Loop time of 1.66108 on 1 procs for 1101 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 = -3575.58608276 -3575.59501885 -3575.59501885 Force two-norm initial, final = 6.51858 1.93411e-10 Force max component initial, final = 6.19974 1.38393e-10 Final line search alpha, max atom move = 1 1.38393e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 76.50 Neigh | 0.18449 | 0.18449 | 0.18449 | 0.0 | 11.11 Comm | 0.062096 | 0.062096 | 0.062096 | 0.0 | 3.74 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1426 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 2013519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013519 -3574.8243 -3574.8243 3587.5182 -8800.2061 10048.862 9513.8984 -3574.8243 0 2013600 -3574.8486 -3574.8486 80.969932 -127.18043 242.42769 127.66253 -3574.8486 0 2013700 -3574.8487 -3574.8487 -29.686779 -101.26162 85.417353 -73.216068 -3574.8487 0 2013800 -3574.8487 -3574.8487 2.6455628 3.6968929 2.1853757 2.0544198 -3574.8487 0 2013900 -3574.8487 -3574.8487 0.1068123 1.7167499 -4.1564864 2.7601735 -3574.8487 0 2014000 -3574.8487 -3574.8487 0.54744622 -1.1970505 2.2302409 0.60914832 -3574.8487 0 2014100 -3574.8487 -3574.8487 -0.65389861 -0.77085327 0.14990477 -1.3407473 -3574.8487 0 2014200 -3574.8487 -3574.8487 -0.44090552 -0.84668441 0.11709295 -0.5931251 -3574.8487 0 2014300 -3574.8487 -3574.8487 -0.11021362 0.091705936 -0.22432919 -0.1980176 -3574.8487 0 2014400 -3574.8487 -3574.8487 -0.048130495 0.036376604 -0.14842684 -0.032341248 -3574.8487 0 2014500 -3574.8487 -3574.8487 0.026103558 -0.038148255 -0.003284365 0.1197433 -3574.8487 0 2014600 -3574.8487 -3574.8487 0.0058643335 -0.010694445 -0.00097677309 0.029264219 -3574.8487 0 2014700 -3574.8487 -3574.8487 0.00014329367 0.00017495708 0.0001468578 0.00010806613 -3574.8487 0 2014800 -3574.8487 -3574.8487 3.4543241e-07 5.5856684e-07 5.3138406e-07 -5.3653651e-08 -3574.8487 0 2014854 -3574.8487 -3574.8487 7.9516375e-07 1.2864109e-06 5.5854398e-07 5.4053639e-07 -3574.8487 0 Loop time of 2.0011 on 1 procs for 1335 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 = -3574.82433638 -3574.84874646 -3574.84874646 Force two-norm initial, final = 17.603 1.59669e-09 Force max component initial, final = 10.6104 1.35883e-09 Final line search alpha, max atom move = 1 1.35883e-09 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5611 | 1.5611 | 1.5611 | 0.0 | 78.01 Neigh | 0.18767 | 0.18767 | 0.18767 | 0.0 | 9.38 Comm | 0.074093 | 0.074093 | 0.074093 | 0.0 | 3.70 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.06 Other | | 0.1767 | | | 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: 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 = 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 : 2014854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014854 -3573.6678 -3573.6678 5814.552 -7176.0987 9716.7751 14902.98 -3573.6678 0 2014900 -3573.7177 -3573.7177 93.873833 -127.48173 286.49333 122.6099 -3573.7177 0 2015000 -3573.7209 -3573.7209 -141.61159 -289.88722 -24.070729 -110.87683 -3573.7209 0 2015100 -3573.7211 -3573.7211 -5.5713381 1.1821095 0.14310874 -18.039233 -3573.7211 0 2015200 -3573.7211 -3573.7211 4.5797468 13.684853 -8.8479034 8.9022903 -3573.7211 0 2015300 -3573.7211 -3573.7211 -4.8215771 -6.1423154 -4.9013572 -3.4210586 -3573.7211 0 2015400 -3573.7211 -3573.7211 0.7548397 -1.7736857 2.1433933 1.8948115 -3573.7211 0 2015500 -3573.7211 -3573.7211 -0.54832914 -1.0893483 0.055950934 -0.61159009 -3573.7211 0 2015600 -3573.7211 -3573.7211 -0.034469849 -0.033904743 -0.016873906 -0.052630897 -3573.7211 0 2015700 -3573.7211 -3573.7211 -0.022692317 -0.059583213 -0.046221262 0.037727524 -3573.7211 0 2015800 -3573.7211 -3573.7211 0.00012323443 0.0012256753 -0.0001498181 -0.00070615393 -3573.7211 0 2015900 -3573.7211 -3573.7211 0.0019877673 -0.0031391278 0.0043917277 0.004710702 -3573.7211 0 2015951 -3573.7211 -3573.7211 -5.3571808e-07 1.4300872e-05 -8.2381877e-06 -7.6698383e-06 -3573.7211 0 Loop time of 1.70124 on 1 procs for 1097 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 = -3573.66783589 -3573.72107345 -3573.72107345 Force two-norm initial, final = 20.8348 2.3091e-08 Force max component initial, final = 15.7378 1.51083e-08 Final line search alpha, max atom move = 1 1.51083e-08 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 74.37 Neigh | 0.22992 | 0.22992 | 0.22992 | 0.0 | 13.51 Comm | 0.063766 | 0.063766 | 0.063766 | 0.0 | 3.75 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.1412 | | | 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: 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 = 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 : 2015951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015951 -3572.4305 -3572.4305 6337.1601 -6109.7285 8630.9785 16490.23 -3572.4305 0 2016000 -3572.4911 -3572.4911 -1537.8947 -1001.2066 -2061.0803 -1551.3973 -3572.4911 0 2016100 -3572.4938 -3572.4938 -59.926747 -152.00744 14.686267 -42.459069 -3572.4938 0 2016200 -3572.4938 -3572.4938 12.528287 -10.781573 22.712762 25.653672 -3572.4938 0 2016300 -3572.4938 -3572.4938 -3.0619133 -3.7429733 -2.1144177 -3.328349 -3572.4938 0 2016400 -3572.4938 -3572.4938 -0.13280502 -0.13961133 -1.7326923 1.4738886 -3572.4938 0 2016500 -3572.4938 -3572.4938 0.36133275 0.37981768 0.23689304 0.46728751 -3572.4938 0 2016572 -3572.4938 -3572.4938 0.14089047 0.14100238 -0.29745019 0.57911921 -3572.4938 0 Loop time of 1.11078 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.43049933 -3572.49380794 -3572.49380794 Force two-norm initial, final = 21.3689 0.00102585 Force max component initial, final = 17.4176 0.000611657 Final line search alpha, max atom move = 1 0.000611657 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74917 | 0.74917 | 0.74917 | 0.0 | 67.45 Neigh | 0.2293 | 0.2293 | 0.2293 | 0.0 | 20.64 Comm | 0.044662 | 0.044662 | 0.044662 | 0.0 | 4.02 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.08694 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 235 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 : 2016572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016572 -3571.3049 -3571.3049 5779.3696 -4838.9829 7003.979 15173.113 -3571.3049 0 2016600 -3571.3544 -3571.3544 -479.76854 -207.05474 -1317.7541 85.503164 -3571.3544 0 2016700 -3571.3581 -3571.3581 -346.06742 -597.48751 -109.95593 -330.75883 -3571.3581 0 2016800 -3571.3583 -3571.3583 -4.8188025 -12.380283 -5.5747794 3.4986545 -3571.3583 0 2016900 -3571.3583 -3571.3583 3.181019 -0.27363886 18.607966 -8.79127 -3571.3583 0 2017000 -3571.3583 -3571.3583 0.054782115 0.13542713 0.15790297 -0.12898376 -3571.3583 0 2017100 -3571.3583 -3571.3583 -0.0027629983 0.0051474129 -0.0064204084 -0.0070159995 -3571.3583 0 2017200 -3571.3583 -3571.3583 -9.9006629e-05 -0.00016246573 -9.6349751e-05 -3.8204406e-05 -3571.3583 0 2017300 -3571.3583 -3571.3583 3.7301496e-07 4.4183537e-06 4.4096008e-06 -7.7089097e-06 -3571.3583 0 2017376 -3571.3583 -3571.3583 -8.6458789e-08 -8.0385864e-08 -8.4594782e-08 -9.439572e-08 -3571.3583 0 Loop time of 1.26516 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.30488244 -3571.35830727 -3571.35830727 Force two-norm initial, final = 19.0334 2.60956e-10 Force max component initial, final = 16.0302 9.97238e-11 Final line search alpha, max atom move = 1 9.97238e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91265 | 0.91265 | 0.91265 | 0.0 | 72.14 Neigh | 0.20167 | 0.20167 | 0.20167 | 0.0 | 15.94 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 3.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.1014 | | | 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: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017376 -3570.3903 -3570.3903 4729.8617 -3531.4435 5316.9818 12404.047 -3570.3903 0 2017400 -3570.4231 -3570.4231 89.98408 212.24642 0.98922256 56.716595 -3570.4231 0 2017500 -3570.4261 -3570.4261 -73.002911 -161.16504 -38.675933 -19.167756 -3570.4261 0 2017600 -3570.4262 -3570.4262 -23.436374 -37.31602 -32.53885 -0.45425085 -3570.4262 0 2017700 -3570.4262 -3570.4262 2.397185 -2.2649718 0.48291566 8.9736111 -3570.4262 0 2017800 -3570.4262 -3570.4262 1.8691481 7.4432613 -1.6390431 -0.19677379 -3570.4262 0 2017900 -3570.4262 -3570.4262 -0.64771375 0.46320169 -1.377231 -1.0291119 -3570.4262 0 2018000 -3570.4262 -3570.4262 -0.10101233 -0.4709082 -0.55819421 0.72606541 -3570.4262 0 2018100 -3570.4262 -3570.4262 0.17506755 0.44713563 0.11272366 -0.034656636 -3570.4262 0 2018200 -3570.4262 -3570.4262 0.035992133 0.19461814 -0.038124115 -0.048517624 -3570.4262 0 2018300 -3570.4262 -3570.4262 -0.01062701 -0.025427503 -0.0048438329 -0.0016096956 -3570.4262 0 2018346 -3570.4262 -3570.4262 -0.048196082 -0.062937231 -0.022012019 -0.059638997 -3570.4262 0 Loop time of 1.51033 on 1 procs for 970 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 = -3570.39028824 -3570.42615647 -3570.42615647 Force two-norm initial, final = 15.2827 9.75191e-05 Force max component initial, final = 13.1076 6.65237e-05 Final line search alpha, max atom move = 1 6.65237e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 73.96 Neigh | 0.2088 | 0.2088 | 0.2088 | 0.0 | 13.82 Comm | 0.057644 | 0.057644 | 0.057644 | 0.0 | 3.82 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1258 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 2018346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018346 -3569.7461 -3569.7461 3394.1932 -2357.0348 3628.4975 8911.1169 -3569.7461 0 2018400 -3569.7638 -3569.7638 -649.10477 -160.54103 -1190.1999 -596.57337 -3569.7638 0 2018500 -3569.7644 -3569.7644 -0.69149595 9.9302648 -3.8839564 -8.1207963 -3569.7644 0 2018600 -3569.7644 -3569.7644 -18.747967 -8.3125327 -22.043541 -25.887828 -3569.7644 0 2018700 -3569.7644 -3569.7644 3.2113002 2.6789778 3.7045576 3.2503651 -3569.7644 0 2018800 -3569.7644 -3569.7644 -1.3580399 1.4684144 -3.1907484 -2.3517858 -3569.7644 0 2018900 -3569.7644 -3569.7644 -0.03760083 -0.0019851854 -0.27627908 0.16546178 -3569.7644 0 2019000 -3569.7644 -3569.7644 0.037904231 0.084220015 0.015597192 0.013895488 -3569.7644 0 2019100 -3569.7644 -3569.7644 -0.0015808254 0.0024531702 0.0035858411 -0.010781488 -3569.7644 0 2019200 -3569.7644 -3569.7644 -5.7238533e-05 -0.00014837477 -0.00010021561 7.6874781e-05 -3569.7644 0 2019300 -3569.7644 -3569.7644 3.6714964e-08 -2.6744944e-07 -3.0894012e-08 4.0848835e-07 -3569.7644 0 2019321 -3569.7644 -3569.7644 8.3606851e-09 -1.9975953e-08 6.7713993e-08 -2.2655985e-08 -3569.7644 0 Loop time of 1.5168 on 1 procs for 975 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 = -3569.74606625 -3569.76436375 -3569.76436375 Force two-norm initial, final = 10.8507 1.31815e-10 Force max component initial, final = 9.41822 7.1575e-11 Final line search alpha, max atom move = 1 7.1575e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 74.31 Neigh | 0.20294 | 0.20294 | 0.20294 | 0.0 | 13.38 Comm | 0.057909 | 0.057909 | 0.057909 | 0.0 | 3.82 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1278 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 2019321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019321 -3569.402 -3569.402 1787.0784 -1206.8277 1826.6384 4741.4245 -3569.402 0 2019400 -3569.4072 -3569.4072 -156.13331 -63.453766 -339.51452 -65.431642 -3569.4072 0 2019500 -3569.4073 -3569.4073 2.8550488 5.6755031 5.9638489 -3.0742057 -3569.4073 0 2019600 -3569.4073 -3569.4073 -8.4419809 -11.543137 6.7680308 -20.550837 -3569.4073 0 2019688 -3569.4073 -3569.4073 -0.097443583 -0.18404957 -0.076758397 -0.031522778 -3569.4073 0 Loop time of 0.618013 on 1 procs for 367 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 = -3569.40195342 -3569.40730848 -3569.40730848 Force two-norm initial, final = 5.73024 0.000480878 Force max component initial, final = 5.01191 0.000194567 Final line search alpha, max atom move = 1 0.000194567 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42267 | 0.42267 | 0.42267 | 0.0 | 68.39 Neigh | 0.12115 | 0.12115 | 0.12115 | 0.0 | 19.60 Comm | 0.024946 | 0.024946 | 0.024946 | 0.0 | 4.04 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.05 Other | | 0.04887 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 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 : 2019688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019688 -3569.3673 -3569.3673 163.35925 -251.59984 199.13054 542.54706 -3569.3673 0 2019700 -3569.3674 -3569.3674 -28.603212 7.2876602 -91.873248 -1.2240491 -3569.3674 0 2019800 -3569.3674 -3569.3674 -1.3714879 -0.77751639 -2.2650771 -1.0718701 -3569.3674 0 2019900 -3569.3674 -3569.3674 0.60464579 2.9224589 0.53986431 -1.6483859 -3569.3674 0 2020000 -3569.3674 -3569.3674 -0.079038864 -0.78072449 1.163426 -0.61981813 -3569.3674 0 2020100 -3569.3674 -3569.3674 -0.0011164079 0.0045545678 0.00080791835 -0.00871171 -3569.3674 0 2020200 -3569.3674 -3569.3674 0.00020850873 1.33813e-05 0.00022902593 0.00038311898 -3569.3674 0 2020300 -3569.3674 -3569.3674 -9.4326066e-07 -1.0262234e-07 -4.7441171e-06 2.0169575e-06 -3569.3674 0 2020316 -3569.3674 -3569.3674 -1.6343224e-09 2.1283796e-08 -1.48144e-07 1.2195723e-07 -3569.3674 0 Loop time of 0.92417 on 1 procs for 628 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 = -3569.36730947 -3569.36738982 -3569.36738982 Force two-norm initial, final = 0.693353 4.50333e-10 Force max component initial, final = 0.573538 1.56607e-10 Final line search alpha, max atom move = 1 1.56607e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74465 | 0.74465 | 0.74465 | 0.0 | 80.58 Neigh | 0.062364 | 0.062364 | 0.062364 | 0.0 | 6.75 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 3.60 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.06 Other | | 0.08323 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020316 -3569.6423 -3569.6423 -1322.3833 893.82559 -1341.6011 -3519.3744 -3569.6423 0 2020400 -3569.6452 -3569.6452 -74.281868 -250.81414 -68.426159 96.394697 -3569.6452 0 2020500 -3569.6453 -3569.6453 -21.761195 -26.878484 -16.290797 -22.114304 -3569.6453 0 2020600 -3569.6453 -3569.6453 1.0815451 0.22397468 1.3470925 1.6735682 -3569.6453 0 2020700 -3569.6453 -3569.6453 0.41499294 -1.0870474 1.301157 1.0308692 -3569.6453 0 2020800 -3569.6453 -3569.6453 0.0025640031 -0.013963423 0.00041876433 0.021236668 -3569.6453 0 2020900 -3569.6453 -3569.6453 -3.4021324e-05 0.0010840387 -0.00015659343 -0.0010295092 -3569.6453 0 2020931 -3569.6453 -3569.6453 -1.0335912e-05 -0.00021189967 9.0572062e-05 9.0319868e-05 -3569.6453 0 Loop time of 0.995061 on 1 procs for 615 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 = -3569.64228732 -3569.64526979 -3569.64526979 Force two-norm initial, final = 4.24334 2.72666e-07 Force max component initial, final = 3.72043 2.2399e-07 Final line search alpha, max atom move = 1 2.2399e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72694 | 0.72694 | 0.72694 | 0.0 | 73.05 Neigh | 0.14981 | 0.14981 | 0.14981 | 0.0 | 15.05 Comm | 0.037156 | 0.037156 | 0.037156 | 0.0 | 3.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.06 Other | | 0.08047 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020931 -3570.2189 -3570.2189 -2883.535 1897.263 -2958.0587 -7589.8092 -3570.2189 0 2021000 -3570.2322 -3570.2322 -90.275964 -203.58358 437.65799 -504.9023 -3570.2322 0 2021100 -3570.2325 -3570.2325 1.6523447 -9.170528 33.027765 -18.900203 -3570.2325 0 2021200 -3570.2325 -3570.2325 -2.7922864 -6.4614266 -3.5592629 1.6438303 -3570.2325 0 2021300 -3570.2325 -3570.2325 -1.1173279 -4.1406532 -3.8919607 4.6806303 -3570.2325 0 2021400 -3570.2325 -3570.2325 0.14896853 0.27966859 0.0033895456 0.16384745 -3570.2325 0 2021500 -3570.2325 -3570.2325 0.01788344 -0.05385005 0.025984362 0.081516007 -3570.2325 0 2021501 -3570.2325 -3570.2325 -0.0076307669 -0.0070417369 -0.011096883 -0.0047536812 -3570.2325 0 Loop time of 0.936838 on 1 procs for 570 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 = -3570.21885768 -3570.23250929 -3570.23250929 Force two-norm initial, final = 9.15333 2.40284e-05 Force max component initial, final = 8.02297 1.1729e-05 Final line search alpha, max atom move = 1 1.1729e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66174 | 0.66174 | 0.66174 | 0.0 | 70.64 Neigh | 0.16637 | 0.16637 | 0.16637 | 0.0 | 17.76 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 3.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.05 Other | | 0.07247 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 2021501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021501 -3571.075 -3571.075 -4005.9185 3113.229 -4390.4937 -10740.491 -3571.075 0 2021600 -3571.1038 -3571.1038 -58.391698 -203.24532 66.689352 -38.619125 -3571.1038 0 2021700 -3571.1041 -3571.1041 -11.20927 -1.7243067 -18.91194 -12.991562 -3571.1041 0 2021800 -3571.1041 -3571.1041 -18.380887 -32.021678 -20.344285 -2.7766987 -3571.1041 0 2021900 -3571.1041 -3571.1041 11.038452 -6.7082792 24.557453 15.266183 -3571.1041 0 2022000 -3571.1041 -3571.1041 8.570514 15.883426 8.2081699 1.6199464 -3571.1041 0 2022100 -3571.1041 -3571.1041 -0.017636243 -0.18396821 0.040992607 0.090066876 -3571.1041 0 2022200 -3571.1041 -3571.1041 0.0031327269 0.00015458445 0.006101044 0.0031425521 -3571.1041 0 2022300 -3571.1041 -3571.1041 -7.408359e-07 -2.1169205e-06 4.6783449e-06 -4.7839321e-06 -3571.1041 0 2022371 -3571.1041 -3571.1041 6.0834289e-08 -7.7090332e-08 2.7742451e-07 -1.7831308e-08 -3571.1041 0 Loop time of 1.40194 on 1 procs for 870 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 = -3571.07495544 -3571.10406419 -3571.10406419 Force two-norm initial, final = 13.1626 3.09427e-10 Force max component initial, final = 11.3521 2.93186e-10 Final line search alpha, max atom move = 1 2.93186e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 73.17 Neigh | 0.20818 | 0.20818 | 0.20818 | 0.0 | 14.85 Comm | 0.052867 | 0.052867 | 0.052867 | 0.0 | 3.77 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.114 | | | 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: 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 = 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 : 2022371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022371 -3572.1567 -3572.1567 -5052.2746 4098.2109 -5859.8381 -13395.197 -3572.1567 0 2022400 -3572.199 -3572.199 -1001.2897 208.48451 -1195.7435 -2016.61 -3572.199 0 2022500 -3572.2024 -3572.2024 -583.53997 -918.42191 -323.33835 -508.85967 -3572.2024 0 2022600 -3572.2028 -3572.2028 39.691275 86.351989 -12.135821 44.857658 -3572.2028 0 2022700 -3572.2028 -3572.2028 -1.8878947 7.2496243 -8.3183471 -4.5949613 -3572.2028 0 2022800 -3572.2028 -3572.2028 0.043372114 -0.32791484 0.20453248 0.2534987 -3572.2028 0 2022900 -3572.2028 -3572.2028 -0.0010723438 0.0097510535 -0.0067482476 -0.0062198371 -3572.2028 0 2023000 -3572.2028 -3572.2028 2.0798889e-05 8.7763895e-05 0.00023796481 -0.00026333203 -3572.2028 0 2023082 -3572.2028 -3572.2028 1.9838085e-05 -4.4742224e-05 1.2491277e-05 9.1765204e-05 -3572.2028 0 Loop time of 1.15366 on 1 procs for 711 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 = -3572.15671727 -3572.20283999 -3572.20283999 Force two-norm initial, final = 16.6227 1.11986e-07 Force max component initial, final = 14.1557 9.69792e-08 Final line search alpha, max atom move = 1 9.69792e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81837 | 0.81837 | 0.81837 | 0.0 | 70.94 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 17.44 Comm | 0.044126 | 0.044126 | 0.044126 | 0.0 | 3.82 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.08924 | | | 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 = 208 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 : 2023082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023082 -3573.372 -3573.372 -5682.9653 5238.2225 -7253.066 -15034.052 -3573.372 0 2023100 -3573.4219 -3573.4219 -58.289933 -98.092427 232.70556 -309.48293 -3573.4219 0 2023200 -3573.4298 -3573.4298 -432.64872 -700.46144 -646.40835 48.923615 -3573.4298 0 2023300 -3573.4302 -3573.4302 -4.800355 -4.283567 -6.6136264 -3.5038714 -3573.4302 0 2023400 -3573.4302 -3573.4302 21.256281 -7.4810737 51.252114 19.997804 -3573.4302 0 2023500 -3573.4302 -3573.4302 3.4783306 3.2873782 9.096309 -1.9486954 -3573.4302 0 2023600 -3573.4302 -3573.4302 -0.18829433 -0.99750064 0.25362343 0.17899422 -3573.4302 0 2023700 -3573.4302 -3573.4302 -0.14902563 -0.35190977 0.05805118 -0.15321829 -3573.4302 0 2023800 -3573.4302 -3573.4302 -0.0095471469 0.021474577 -0.086500884 0.036384866 -3573.4302 0 2023900 -3573.4302 -3573.4302 -0.012413493 -0.0065887778 -0.021745807 -0.0089058941 -3573.4302 0 2024000 -3573.4302 -3573.4302 -0.001235862 -0.00091895288 -0.0015473387 -0.0012412946 -3573.4302 0 2024024 -3573.4302 -3573.4302 6.9858828e-05 0.00018295991 0.00038614615 -0.00035952958 -3573.4302 0 Loop time of 1.52399 on 1 procs for 942 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 = -3573.3719813 -3573.43020841 -3573.43020841 Force two-norm initial, final = 19.1028 5.92855e-07 Force max component initial, final = 15.8843 4.0793e-07 Final line search alpha, max atom move = 1 4.0793e-07 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 72.30 Neigh | 0.24173 | 0.24173 | 0.24173 | 0.0 | 15.86 Comm | 0.057866 | 0.057866 | 0.057866 | 0.0 | 3.80 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.06 Other | | 0.1215 | | | 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: 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 = 244 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 : 2024024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024024 -3574.5648 -3574.5648 -5385.2429 6528.4411 -8474.8126 -14209.357 -3574.5648 0 2024100 -3574.6172 -3574.6172 418.84911 78.331471 778.35643 399.85944 -3574.6172 0 2024200 -3574.6189 -3574.6189 9.2519678 0.63949497 22.504977 4.6114319 -3574.6189 0 2024300 -3574.619 -3574.619 13.071407 -11.748719 33.095283 17.867658 -3574.619 0 2024400 -3574.619 -3574.619 1.0598188 1.5473258 1.4166914 0.21543917 -3574.619 0 2024500 -3574.619 -3574.619 6.8625475 3.2219673 18.249472 -0.88379697 -3574.619 0 2024600 -3574.619 -3574.619 -0.16082801 -0.059272132 -0.24214367 -0.18106823 -3574.619 0 2024700 -3574.619 -3574.619 -0.0048918711 -0.036809019 -0.0058953394 0.028028746 -3574.619 0 2024800 -3574.619 -3574.619 6.3017116e-07 -1.48393e-06 2.6839706e-06 6.9047296e-07 -3574.619 0 2024838 -3574.619 -3574.619 -1.1026834e-06 9.0233675e-07 -1.9721875e-06 -2.2381995e-06 -3574.619 0 Loop time of 1.37064 on 1 procs for 814 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 = -3574.56482926 -3574.61896788 -3574.61896788 Force two-norm initial, final = 19.358 3.87706e-09 Force max component initial, final = 15.0095 2.36438e-09 Final line search alpha, max atom move = 1 2.36438e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95362 | 0.95362 | 0.95362 | 0.0 | 69.57 Neigh | 0.25692 | 0.25692 | 0.25692 | 0.0 | 18.74 Comm | 0.053477 | 0.053477 | 0.053477 | 0.0 | 3.90 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.05 Other | | 0.1058 | | | 7.72 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: 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 = 256 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024838 -3575.4808 -3575.4808 -4058.9708 7862.3569 -9324.3696 -10714.9 -3575.4808 0 2024900 -3575.5121 -3575.5121 -71.058772 -73.256274 -36.854494 -103.06555 -3575.5121 0 2025000 -3575.5129 -3575.5129 -48.552849 -92.969727 -1.6102781 -51.078542 -3575.5129 0 2025100 -3575.5129 -3575.5129 -8.154081 8.864981 -28.030274 -5.2969497 -3575.5129 0 2025200 -3575.5129 -3575.5129 -9.5029731 -29.738849 -10.212826 11.442756 -3575.5129 0 2025300 -3575.5129 -3575.5129 1.855981 2.6283341 2.2888209 0.65078788 -3575.5129 0 2025399 -3575.5129 -3575.5129 0.11704082 0.049091016 0.42474697 -0.12271553 -3575.5129 0 Loop time of 1.03027 on 1 procs for 561 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 = -3575.48078891 -3575.5128995 -3575.5128995 Force two-norm initial, final = 17.5074 0.00049712 Force max component initial, final = 11.3159 0.000448596 Final line search alpha, max atom move = 1 0.000448596 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68483 | 0.68483 | 0.68483 | 0.0 | 66.47 Neigh | 0.22387 | 0.22387 | 0.22387 | 0.0 | 21.73 Comm | 0.041604 | 0.041604 | 0.041604 | 0.0 | 4.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.05 Other | | 0.07933 | | | 7.70 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: 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 = 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 : 2025399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025399 -3575.788 -3575.788 -1273.2788 9145.6427 -9549.724 -3415.7552 -3575.788 0 2025400 -3575.7907 -3575.7907 1448.1486 2183.471 405.36084 1755.614 -3575.7907 0 2025500 -3575.7936 -3575.7936 76.611211 59.496844 131.68835 38.648437 -3575.7936 0 2025600 -3575.7936 -3575.7936 1.1773748 -0.88991586 2.5801795 1.8418607 -3575.7936 0 2025700 -3575.7936 -3575.7936 0.161995 0.15235234 -0.19328589 0.52691856 -3575.7936 0 2025800 -3575.7936 -3575.7936 0.11027871 1.8207552 -1.084318 -0.40560112 -3575.7936 0 2025900 -3575.7936 -3575.7936 0.022930636 -0.096843315 -0.0025372602 0.16817248 -3575.7936 0 2026000 -3575.7936 -3575.7936 -0.0032702891 -0.04444724 0.014902454 0.019733919 -3575.7936 0 2026100 -3575.7936 -3575.7936 -0.0074130647 -0.019294574 0.034275823 -0.037220444 -3575.7936 0 2026200 -3575.7936 -3575.7936 8.0682498e-07 1.8445991e-05 -1.8559849e-05 2.534333e-06 -3575.7936 0 2026300 -3575.7936 -3575.7936 -1.6783047e-08 -2.8700501e-07 4.3474813e-08 1.9318106e-07 -3575.7936 0 2026320 -3575.7936 -3575.7936 -7.3093028e-07 -1.3040403e-06 3.6540918e-07 -1.2541598e-06 -3575.7936 0 Loop time of 1.44771 on 1 procs for 921 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 = -3575.78797547 -3575.7936465 -3575.7936465 Force two-norm initial, final = 14.4652 1.98146e-09 Force max component initial, final = 10.0838 1.37653e-09 Final line search alpha, max atom move = 1 1.37653e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 78.20 Neigh | 0.1327 | 0.1327 | 0.1327 | 0.0 | 9.17 Comm | 0.052809 | 0.052809 | 0.052809 | 0.0 | 3.65 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.129 | | | 8.91 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 = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026320 -3575.164 -3575.164 2914.9992 9904.0087 -8962.1034 7803.0924 -3575.164 0 2026400 -3575.1812 -3575.1812 17.754145 327.01961 -622.1808 348.42363 -3575.1812 0 2026500 -3575.1814 -3575.1814 1.6537501 -0.014231524 -0.13965856 5.1151404 -3575.1814 0 2026600 -3575.1814 -3575.1814 -0.43455416 -1.1291936 -0.36788353 0.19341467 -3575.1814 0 2026700 -3575.1814 -3575.1814 -0.80869627 -0.80411816 -1.166552 -0.45541867 -3575.1814 0 2026800 -3575.1814 -3575.1814 -0.063530801 -0.076811321 -0.19080022 0.077019134 -3575.1814 0 2026900 -3575.1814 -3575.1814 -0.00015799122 -0.0029613374 0.00080359649 0.0016837673 -3575.1814 0 2027000 -3575.1814 -3575.1814 -7.3722453e-05 -0.00050037892 0.00058884769 -0.00030963613 -3575.1814 0 2027100 -3575.1814 -3575.1814 2.2747686e-06 3.7294839e-07 1.4525691e-06 4.9987884e-06 -3575.1814 0 2027174 -3575.1814 -3575.1814 1.3848299e-07 2.0399721e-07 3.0789807e-08 1.8066196e-07 -3575.1814 0 Loop time of 1.30535 on 1 procs for 854 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 = -3575.16401514 -3575.18143236 -3575.18143236 Force two-norm initial, final = 16.5388 3.2749e-10 Force max component initial, final = 10.4574 2.15368e-10 Final line search alpha, max atom move = 1 2.15368e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99088 | 0.99088 | 0.99088 | 0.0 | 75.91 Neigh | 0.15795 | 0.15795 | 0.15795 | 0.0 | 12.10 Comm | 0.0481 | 0.0481 | 0.0481 | 0.0 | 3.68 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.1075 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = 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 : 2027174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027174 -3573.4787 -3573.4787 7888.1266 9814.4914 -7531.4391 21381.327 -3573.4787 0 2027200 -3573.5762 -3573.5762 329.58229 472.22553 275.1677 241.35364 -3573.5762 0 2027300 -3573.5856 -3573.5856 127.39771 304.72346 -153.62055 231.09021 -3573.5856 0 2027400 -3573.586 -3573.586 -14.567715 -35.457583 -0.9104381 -7.3351232 -3573.586 0 2027500 -3573.586 -3573.586 10.860353 27.643762 -26.402576 31.339874 -3573.586 0 2027600 -3573.586 -3573.586 6.2065392 -0.40884517 12.518185 6.5102775 -3573.586 0 2027700 -3573.586 -3573.586 1.2923917 0.62965902 1.4873241 1.7601921 -3573.586 0 2027800 -3573.586 -3573.586 -0.16266471 -0.1993737 -0.17190317 -0.11671726 -3573.586 0 2027849 -3573.586 -3573.586 -0.0067254755 0.01062369 -0.03559834 0.0047982238 -3573.586 0 Loop time of 1.18908 on 1 procs for 675 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 = -3573.47867442 -3573.58601399 -3573.58601399 Force two-norm initial, final = 27.0325 4.83468e-05 Force max component initial, final = 22.5784 3.76103e-05 Final line search alpha, max atom move = 1 3.76103e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80285 | 0.80285 | 0.80285 | 0.0 | 67.52 Neigh | 0.24869 | 0.24869 | 0.24869 | 0.0 | 20.91 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 3.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.05 Other | | 0.08973 | | | 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: 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 = 244 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 : 2027849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027849 -3570.9214 -3570.9214 12356.074 8561.7182 -5662.7078 34169.213 -3570.9214 0 2027900 -3571.1672 -3571.1672 -1602.2525 -478.30164 -2946.0184 -1382.4373 -3571.1672 0 2028000 -3571.1752 -3571.1752 83.58675 169.01389 -56.635027 138.38139 -3571.1752 0 2028100 -3571.1756 -3571.1756 -31.566932 26.914491 -112.05144 -9.5638505 -3571.1756 0 2028200 -3571.1756 -3571.1756 -1.3796266 -0.77515353 4.1014008 -7.465127 -3571.1756 0 2028300 -3571.1756 -3571.1756 1.47405 -3.92372 11.387825 -3.0419545 -3571.1756 0 2028400 -3571.1756 -3571.1756 -3.3540187 -4.9872325 1.5339672 -6.6087909 -3571.1756 0 2028500 -3571.1756 -3571.1756 0.14864055 0.48954768 -0.17280582 0.1291798 -3571.1756 0 2028600 -3571.1756 -3571.1756 0.49200877 -0.05887329 0.67285966 0.86203993 -3571.1756 0 2028700 -3571.1756 -3571.1756 0.021785263 -0.01018936 0.016506345 0.059038805 -3571.1756 0 2028800 -3571.1756 -3571.1756 0.098081466 0.18736404 0.18509442 -0.078214062 -3571.1756 0 2028900 -3571.1756 -3571.1756 0.035325227 0.029698515 0.0087942399 0.067482927 -3571.1756 0 2029000 -3571.1756 -3571.1756 -0.0059745162 -0.00067989808 -0.0094012287 -0.0078424217 -3571.1756 0 2029100 -3571.1756 -3571.1756 7.2298594e-06 2.3040401e-05 -1.7693618e-05 1.6342795e-05 -3571.1756 0 2029200 -3571.1756 -3571.1756 6.8755686e-07 4.0136342e-07 8.4591282e-07 8.1539434e-07 -3571.1756 0 2029300 -3571.1756 -3571.1756 -7.8216663e-08 -7.8814805e-08 -3.0204208e-08 -1.2563097e-07 -3571.1756 0 2029356 -3571.1756 -3571.1756 -2.0893646e-08 -3.0679947e-08 -3.1958405e-08 -4.2584428e-11 -3571.1756 0 Loop time of 2.23759 on 1 procs for 1507 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 = -3570.92136467 -3571.17558325 -3571.17558325 Force two-norm initial, final = 39.3236 5.85753e-11 Force max component initial, final = 36.0923 3.37766e-11 Final line search alpha, max atom move = 1 3.37766e-11 Iterations, force evaluations = 1507 3014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7303 | 1.7303 | 1.7303 | 0.0 | 77.33 Neigh | 0.23791 | 0.23791 | 0.23791 | 0.0 | 10.63 Comm | 0.081354 | 0.081354 | 0.081354 | 0.0 | 3.64 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.06 Other | | 0.1864 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 243 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 : 2029356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029356 -3567.8971 -3567.8971 15378.66 6469.0788 -3827.5041 43494.406 -3567.8971 0 2029400 -3568.2611 -3568.2611 697.52312 361.85332 1270.9366 459.77945 -3568.2611 0 2029500 -3568.2797 -3568.2797 3804.8114 2576.764 4831.5755 4006.0947 -3568.2797 0 2029600 -3568.2808 -3568.2808 -0.056793032 4.7116185 -1.9223526 -2.959645 -3568.2808 0 2029700 -3568.2809 -3568.2809 2.5694158 0.51564382 7.6763598 -0.48375625 -3568.2809 0 2029800 -3568.2809 -3568.2809 -4.3280685 0.55216542 -2.2785537 -11.257817 -3568.2809 0 2029900 -3568.2809 -3568.2809 -0.6698035 2.0223659 -0.74472444 -3.287052 -3568.2809 0 2030000 -3568.2809 -3568.2809 0.044292969 0.30710869 -0.16271906 -0.011510723 -3568.2809 0 2030080 -3568.2809 -3568.2809 -0.01742342 -0.032405907 0.057586339 -0.077450691 -3568.2809 0 Loop time of 1.29641 on 1 procs for 724 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 = -3567.89712294 -3568.2808679 -3568.2808679 Force two-norm initial, final = 48.7054 0.000114436 Force max component initial, final = 45.9625 8.18356e-05 Final line search alpha, max atom move = 1 8.18356e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8509 | 0.8509 | 0.8509 | 0.0 | 65.64 Neigh | 0.29804 | 0.29804 | 0.29804 | 0.0 | 22.99 Comm | 0.052191 | 0.052191 | 0.052191 | 0.0 | 4.03 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.0945 | | | 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: 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 = 299 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030080 -3564.7875 -3564.7875 16565.626 4225.2926 -2336.4544 47808.04 -3564.7875 0 2030100 -3565.176 -3565.176 -9008.863 -6923.6262 -6300.072 -13802.891 -3565.176 0 2030200 -3565.2309 -3565.2309 78.310436 -1327.1666 1475.2407 86.857156 -3565.2309 0 2030300 -3565.2328 -3565.2328 -11.868892 116.51804 -35.283149 -116.84157 -3565.2328 0 2030400 -3565.2328 -3565.2328 31.337858 -22.128781 51.542851 64.599505 -3565.2328 0 2030500 -3565.2329 -3565.2329 -12.108677 -30.77454 -32.323808 26.772318 -3565.2329 0 2030600 -3565.2329 -3565.2329 -1.4413914 0.36637463 -2.718581 -1.9719677 -3565.2329 0 2030700 -3565.2329 -3565.2329 -0.18567629 0.76367406 -2.0561894 0.73548651 -3565.2329 0 2030800 -3565.2329 -3565.2329 0.046998218 0.033821646 -0.0051437292 0.11231674 -3565.2329 0 2030900 -3565.2329 -3565.2329 -0.11911014 -0.48548351 -0.11503961 0.2431927 -3565.2329 0 2031000 -3565.2329 -3565.2329 -0.099463023 -0.19770234 -0.052895682 -0.047791046 -3565.2329 0 2031100 -3565.2329 -3565.2329 -0.030135035 -0.048638381 0.00096816695 -0.042734891 -3565.2329 0 2031200 -3565.2329 -3565.2329 -0.0036292062 -0.0048623197 -0.0064381432 0.00041284447 -3565.2329 0 2031300 -3565.2329 -3565.2329 -0.036786021 -0.03421415 -0.03173692 -0.044406994 -3565.2329 0 2031400 -3565.2329 -3565.2329 -0.0010658157 4.9499401e-05 -0.0023441828 -0.00090276378 -3565.2329 0 2031500 -3565.2329 -3565.2329 -3.2863883e-06 -6.9808402e-05 0.00029305001 -0.00023310078 -3565.2329 0 2031586 -3565.2329 -3565.2329 -3.8918895e-08 -4.4421107e-08 -3.8985245e-08 -3.3350333e-08 -3565.2329 0 Loop time of 2.4754 on 1 procs for 1506 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 = -3564.78750726 -3565.23286258 -3565.23286258 Force two-norm initial, final = 53.0235 1.412e-10 Force max component initial, final = 50.5492 4.70029e-11 Final line search alpha, max atom move = 1 4.70029e-11 Iterations, force evaluations = 1506 3012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8153 | 1.8153 | 1.8153 | 0.0 | 73.34 Neigh | 0.36023 | 0.36023 | 0.36023 | 0.0 | 14.55 Comm | 0.093308 | 0.093308 | 0.093308 | 0.0 | 3.77 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.06 Other | | 0.2048 | | | 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: 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 = 356 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031586 -3561.8396 -3561.8396 16022.883 1775.4474 -1360.609 47653.811 -3561.8396 0 2031600 -3562.2078 -3562.2078 3851.7237 4646.3951 -10328.496 17237.272 -3562.2078 0 2031700 -3562.2744 -3562.2744 -74.490335 -147.76466 -773.42795 697.72161 -3562.2744 0 2031800 -3562.2752 -3562.2752 112.60752 95.796146 114.07347 127.95293 -3562.2752 0 2031900 -3562.2753 -3562.2753 -17.572673 -61.529805 19.636402 -10.824617 -3562.2753 0 2032000 -3562.2753 -3562.2753 14.300849 11.095514 -34.62423 66.431263 -3562.2753 0 2032100 -3562.2753 -3562.2753 -0.60621563 -0.77407098 -0.20193557 -0.84264035 -3562.2753 0 2032200 -3562.2753 -3562.2753 -0.1956995 -0.82254717 -0.67233688 0.90778554 -3562.2753 0 2032300 -3562.2753 -3562.2753 0.16603367 0.25467546 0.15977516 0.083650396 -3562.2753 0 2032400 -3562.2753 -3562.2753 -0.15594736 -0.15687792 -0.1853356 -0.12562857 -3562.2753 0 2032500 -3562.2753 -3562.2753 0.0042609445 0.0035971653 0.003561314 0.0056243542 -3562.2753 0 2032600 -3562.2753 -3562.2753 -0.0002111177 -0.00010958779 -0.00019864934 -0.00032511596 -3562.2753 0 2032663 -3562.2753 -3562.2753 -5.060603e-07 3.627096e-06 4.9212204e-06 -1.0066497e-05 -3562.2753 0 Loop time of 1.75656 on 1 procs for 1077 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 = -3561.83955248 -3562.27529074 -3562.27529074 Force two-norm initial, final = 52.6461 1.81566e-08 Force max component initial, final = 50.4179 1.06496e-08 Final line search alpha, max atom move = 1 1.06496e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 71.19 Neigh | 0.29915 | 0.29915 | 0.29915 | 0.0 | 17.03 Comm | 0.067376 | 0.067376 | 0.067376 | 0.0 | 3.84 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.1384 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 295 Dangerous builds = 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 : 2032663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032663 -3559.1617 -3559.1617 14918.933 189.44275 -631.45585 45198.811 -3559.1617 0 2032700 -3559.53 -3559.53 -360.89894 -484.47123 -551.11637 -47.10921 -3559.53 0 2032800 -3559.5473 -3559.5473 -86.905903 -171.13336 241.36714 -330.95149 -3559.5473 0 2032900 -3559.5476 -3559.5476 -41.659503 -15.032831 -69.655465 -40.290214 -3559.5476 0 2033000 -3559.5476 -3559.5476 -22.16486 -83.382019 -18.806076 35.693516 -3559.5476 0 2033100 -3559.5477 -3559.5477 -0.14776799 0.78253755 -0.42123998 -0.80460155 -3559.5477 0 2033200 -3559.5477 -3559.5477 -0.38005022 -0.14597607 1.9060647 -2.9002392 -3559.5477 0 2033300 -3559.5477 -3559.5477 0.032730961 0.43172762 0.066711423 -0.40024616 -3559.5477 0 2033361 -3559.5477 -3559.5477 0.097848679 0.0087465213 0.23098555 0.053813967 -3559.5477 0 Loop time of 1.32639 on 1 procs for 698 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 = -3559.16170509 -3559.54765191 -3559.54765191 Force two-norm initial, final = 49.8496 0.000262755 Force max component initial, final = 47.8509 0.000244674 Final line search alpha, max atom move = 1 0.000244674 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85562 | 0.85562 | 0.85562 | 0.0 | 64.51 Neigh | 0.31587 | 0.31587 | 0.31587 | 0.0 | 23.81 Comm | 0.05431 | 0.05431 | 0.05431 | 0.0 | 4.09 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.05 Other | | 0.09976 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 301 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 : 2033361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033361 -3556.7999 -3556.7999 13557.963 -437.10823 -260.61116 41371.607 -3556.7999 0 2033400 -3557.1018 -3557.1018 -981.49691 -123.99516 -3035.7888 215.29327 -3557.1018 0 2033500 -3557.1188 -3557.1188 171.3886 36.261987 140.60944 337.29438 -3557.1188 0 2033600 -3557.1197 -3557.1197 20.961827 60.346769 108.80534 -106.26663 -3557.1197 0 2033700 -3557.1199 -3557.1199 -9.0380666 -7.086322 9.6787646 -29.706642 -3557.1199 0 2033800 -3557.1199 -3557.1199 0.26502688 0.80529939 0.14408301 -0.15430175 -3557.1199 0 2033900 -3557.1199 -3557.1199 -0.21195229 0.14630006 -1.0222109 0.24005397 -3557.1199 0 2034000 -3557.1199 -3557.1199 -0.50868796 -0.29283492 -0.74796052 -0.48526842 -3557.1199 0 2034100 -3557.1199 -3557.1199 -0.053081425 0.24567748 -0.43614784 0.031226086 -3557.1199 0 2034200 -3557.1199 -3557.1199 0.011769976 -0.056699361 0.043369756 0.048639533 -3557.1199 0 2034300 -3557.1199 -3557.1199 7.9147881e-05 9.4724454e-05 0.0009885384 -0.00084581921 -3557.1199 0 2034400 -3557.1199 -3557.1199 -2.8107857e-06 -1.8517204e-06 -6.7367176e-06 1.5608074e-07 -3557.1199 0 2034500 -3557.1199 -3557.1199 3.4811659e-07 2.875402e-08 6.1284341e-07 4.0275236e-07 -3557.1199 0 2034521 -3557.1199 -3557.1199 -3.1467054e-07 -4.7005028e-07 -1.5296856e-07 -3.2099278e-07 -3557.1199 0 Loop time of 1.8375 on 1 procs for 1160 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3556.7999028 -3557.11987726 -3557.11987726 Force two-norm initial, final = 45.5823 6.29482e-10 Force max component initial, final = 43.8262 4.98273e-10 Final line search alpha, max atom move = 1 4.98273e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3303 | 1.3303 | 1.3303 | 0.0 | 72.40 Neigh | 0.28887 | 0.28887 | 0.28887 | 0.0 | 15.72 Comm | 0.070446 | 0.070446 | 0.070446 | 0.0 | 3.83 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.05 Other | | 0.1467 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 300 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 : 2034521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034521 -3554.7664 -3554.7664 11818.848 -1129.8604 -92.437045 36678.843 -3554.7664 0 2034600 -3555.0143 -3555.0143 681.28446 -1058.3588 1488.0257 1614.1865 -3555.0143 0 2034700 -3555.0165 -3555.0165 56.710485 349.86705 -79.253507 -100.48208 -3555.0165 0 2034800 -3555.0166 -3555.0166 2.256685 -11.895568 19.10599 -0.440367 -3555.0166 0 2034900 -3555.0166 -3555.0166 -1.0878732 0.39876014 -4.8609676 1.1985879 -3555.0166 0 2035000 -3555.0166 -3555.0166 -2.8258979 -4.6250909 -0.37044091 -3.4821618 -3555.0166 0 2035100 -3555.0166 -3555.0166 -1.3664269 -1.788455 -1.2441602 -1.0666655 -3555.0166 0 2035200 -3555.0166 -3555.0166 -0.39720552 -0.42530397 -0.059006686 -0.70730592 -3555.0166 0 2035300 -3555.0166 -3555.0166 -0.0026944582 -0.00078273759 -0.0051208722 -0.002179765 -3555.0166 0 2035350 -3555.0166 -3555.0166 -0.00069003805 -0.00045471421 -0.00060519788 -0.001010202 -3555.0166 0 Loop time of 1.37447 on 1 procs for 829 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 = -3554.76639644 -3555.01658701 -3555.01658701 Force two-norm initial, final = 40.3914 1.51959e-06 Force max component initial, final = 38.8778 1.07076e-06 Final line search alpha, max atom move = 1 1.07076e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96632 | 0.96632 | 0.96632 | 0.0 | 70.30 Neigh | 0.24492 | 0.24492 | 0.24492 | 0.0 | 17.82 Comm | 0.053777 | 0.053777 | 0.053777 | 0.0 | 3.91 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.1086 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035350 -3553.0487 -3553.0487 9899.19 -1586.7919 26.984057 31257.378 -3553.0487 0 2035400 -3553.222 -3553.222 567.04447 500.98401 966.79906 233.35034 -3553.222 0 2035500 -3553.2333 -3553.2333 -119.33375 139.80293 -418.40507 -79.399104 -3553.2333 0 2035600 -3553.2335 -3553.2335 -8.6411482 -6.7900885 -6.6264321 -12.506924 -3553.2335 0 2035700 -3553.2335 -3553.2335 -0.88182018 0.32529012 0.091543936 -3.0622946 -3553.2335 0 2035800 -3553.2335 -3553.2335 -1.1590165 -0.10996917 -3.8449913 0.47791089 -3553.2335 0 2035835 -3553.2335 -3553.2335 -0.12787612 -0.24700208 0.30121471 -0.43784098 -3553.2335 0 Loop time of 0.876291 on 1 procs for 485 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 = -3553.04868494 -3553.23349397 -3553.23349397 Force two-norm initial, final = 34.4476 0.000961795 Force max component initial, final = 33.1489 0.000464336 Final line search alpha, max atom move = 1 0.000464336 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56057 | 0.56057 | 0.56057 | 0.0 | 63.97 Neigh | 0.21686 | 0.21686 | 0.21686 | 0.0 | 24.75 Comm | 0.035734 | 0.035734 | 0.035734 | 0.0 | 4.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.06 Other | | 0.06252 | | | 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: 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 = 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 : 2035835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035835 -3551.6262 -3551.6262 8180.1016 -1660.0968 102.3655 26098.036 -3551.6262 0 2035900 -3551.7527 -3551.7527 -174.4648 406.97073 -459.3567 -471.00844 -3551.7527 0 2036000 -3551.7563 -3551.7563 -97.714998 17.002851 -233.60004 -76.547801 -3551.7563 0 2036100 -3551.7563 -3551.7563 19.499517 36.514525 7.0231467 14.960879 -3551.7563 0 2036200 -3551.7563 -3551.7563 10.511904 24.78189 -6.0728476 12.826671 -3551.7563 0 2036300 -3551.7563 -3551.7563 -1.2144797 -2.3432069 -0.25424832 -1.045984 -3551.7563 0 2036400 -3551.7563 -3551.7563 0.52460948 1.3068985 -0.70869985 0.97562981 -3551.7563 0 2036500 -3551.7563 -3551.7563 -0.11561361 -0.033183442 -0.030465935 -0.28319145 -3551.7563 0 2036600 -3551.7563 -3551.7563 0.00019680336 0.00022125816 0.00015262693 0.000216525 -3551.7563 0 2036673 -3551.7563 -3551.7563 1.1907054e-06 3.8609629e-06 1.928896e-06 -2.2177427e-06 -3551.7563 0 Loop time of 1.45425 on 1 procs for 838 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 = -3551.6261826 -3551.75633865 -3551.75633865 Force two-norm initial, final = 28.7712 1.27736e-08 Force max component initial, final = 27.6902 4.09831e-09 Final line search alpha, max atom move = 1 4.09831e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9922 | 0.9922 | 0.9922 | 0.0 | 68.23 Neigh | 0.29223 | 0.29223 | 0.29223 | 0.0 | 20.09 Comm | 0.057184 | 0.057184 | 0.057184 | 0.0 | 3.93 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.05 Other | | 0.1117 | | | 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: 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 = 284 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036673 -3550.4846 -3550.4846 6407.5359 -1771.5606 19.566245 20974.602 -3550.4846 0 2036700 -3550.5622 -3550.5622 -369.2997 -451.77298 -278.37689 -377.74924 -3550.5622 0 2036800 -3550.5697 -3550.5697 -108.47719 591.42287 -1047.5041 130.64964 -3550.5697 0 2036900 -3550.57 -3550.57 9.4269675 1.3013761 17.769621 9.2099058 -3550.57 0 2037000 -3550.57 -3550.57 -24.604343 -15.835617 -23.837891 -34.13952 -3550.57 0 2037100 -3550.57 -3550.57 -4.6272144 -11.189834 -5.1037539 2.4119448 -3550.57 0 2037200 -3550.57 -3550.57 1.874795 2.6790078 1.2060002 1.739377 -3550.57 0 2037300 -3550.57 -3550.57 -0.040372116 -0.019048626 -0.097129173 -0.004938549 -3550.57 0 2037400 -3550.57 -3550.57 0.0018884117 0.024530298 -0.023181192 0.0043161292 -3550.57 0 2037500 -3550.57 -3550.57 8.0332451e-06 5.0222568e-06 1.105549e-05 8.021988e-06 -3550.57 0 2037600 -3550.57 -3550.57 -3.10386e-07 -1.6867261e-06 1.205652e-06 -4.500839e-07 -3550.57 0 2037634 -3550.57 -3550.57 -2.0627481e-07 2.5385755e-07 -8.3343056e-08 -7.8933894e-07 -3550.57 0 Loop time of 1.59646 on 1 procs for 961 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 = -3550.48460041 -3550.5699964 -3550.5699964 Force two-norm initial, final = 23.1538 9.34861e-10 Force max component initial, final = 22.2631 8.37829e-10 Final line search alpha, max atom move = 1 8.37829e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1594 | 1.1594 | 1.1594 | 0.0 | 72.63 Neigh | 0.24265 | 0.24265 | 0.24265 | 0.0 | 15.20 Comm | 0.060868 | 0.060868 | 0.060868 | 0.0 | 3.81 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.1323 | | | 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: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 222 Dangerous builds = 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 : 2037634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037634 -3549.6066 -3549.6066 5002.2404 -1269.607 77.333012 16198.995 -3549.6066 0 2037700 -3549.6567 -3549.6567 478.29009 -336.22142 1211.118 559.97375 -3549.6567 0 2037800 -3549.6579 -3549.6579 -149.36959 -54.476512 -316.81563 -76.816617 -3549.6579 0 2037900 -3549.658 -3549.658 -6.6308148 4.2974613 -22.971801 -1.218105 -3549.658 0 2038000 -3549.658 -3549.658 -10.156772 -9.6627445 2.2976012 -23.105173 -3549.658 0 2038100 -3549.658 -3549.658 -1.6001264 -0.62115606 -2.6063221 -1.5729011 -3549.658 0 2038200 -3549.658 -3549.658 0.55592961 1.0112826 -0.1837378 0.84024397 -3549.658 0 2038300 -3549.658 -3549.658 0.04957493 -0.65910149 0.66861855 0.13920774 -3549.658 0 2038400 -3549.658 -3549.658 -0.32785515 -0.39548974 -0.34557874 -0.24249697 -3549.658 0 2038472 -3549.658 -3549.658 -0.0019306962 -0.0021351431 -0.0051520877 0.0014951422 -3549.658 0 Loop time of 1.3526 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.60655462 -3549.65804067 -3549.65804067 Force two-norm initial, final = 17.8669 1.21128e-05 Force max component initial, final = 17.1997 5.47162e-06 Final line search alpha, max atom move = 1 5.47162e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98105 | 0.98105 | 0.98105 | 0.0 | 72.53 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 15.43 Comm | 0.051817 | 0.051817 | 0.051817 | 0.0 | 3.83 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Other | | 0.1101 | | | 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: 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 = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038472 -3548.9799 -3548.9799 3463.1084 -1025.3734 8.8894828 11405.809 -3548.9799 0 2038500 -3549.0037 -3549.0037 198.81043 2323.5665 -1389.9017 -337.23345 -3549.0037 0 2038600 -3549.0061 -3549.0061 12.210611 72.031127 -63.303399 27.904105 -3549.0061 0 2038700 -3549.0061 -3549.0061 19.112068 -21.295365 -3.3311381 81.962706 -3549.0061 0 2038800 -3549.0061 -3549.0061 -19.380068 -32.312189 -11.067987 -14.760026 -3549.0061 0 2038900 -3549.0061 -3549.0061 -0.39444152 0.55141978 -1.2445025 -0.49024181 -3549.0061 0 2039000 -3549.0061 -3549.0061 -0.020351831 -0.05369662 -0.049792866 0.042433994 -3549.0061 0 2039100 -3549.0061 -3549.0061 0.0026952738 0.028959838 0.011357023 -0.03223104 -3549.0061 0 2039200 -3549.0061 -3549.0061 -4.904969e-07 2.8838255e-06 1.7564892e-06 -6.1118054e-06 -3549.0061 0 2039255 -3549.0061 -3549.0061 6.77053e-07 -1.900202e-08 6.0310875e-07 1.4470523e-06 -3549.0061 0 Loop time of 1.25314 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.9798598 -3549.00613656 -3549.00613656 Force two-norm initial, final = 12.5972 1.69656e-09 Force max component initial, final = 12.1135 1.53685e-09 Final line search alpha, max atom move = 1 1.53685e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89366 | 0.89366 | 0.89366 | 0.0 | 71.31 Neigh | 0.21225 | 0.21225 | 0.21225 | 0.0 | 16.94 Comm | 0.048274 | 0.048274 | 0.048274 | 0.0 | 3.85 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.09809 | | | 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: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 222 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 : 2039255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039255 -3548.5975 -3548.5975 2073.1213 -730.49804 37.425359 6912.4367 -3548.5975 0 2039300 -3548.6068 -3548.6068 502.40587 124.02354 868.82013 514.37394 -3548.6068 0 2039400 -3548.6073 -3548.6073 -6.9170493 51.319803 0.78963269 -72.860584 -3548.6073 0 2039500 -3548.6073 -3548.6073 -6.4464833 -3.0248922 -7.9209854 -8.3935724 -3548.6073 0 2039600 -3548.6073 -3548.6073 -0.58341835 -0.28218684 -1.1491505 -0.3189177 -3548.6073 0 2039700 -3548.6073 -3548.6073 -0.31452717 -0.69125095 1.1380571 -1.3903876 -3548.6073 0 2039800 -3548.6073 -3548.6073 0.0030134728 -0.011237146 -0.0013940338 0.021671598 -3548.6073 0 2039900 -3548.6073 -3548.6073 -0.0021930913 -0.0019876964 -0.0028138524 -0.0017777251 -3548.6073 0 2040000 -3548.6073 -3548.6073 -2.4949516e-06 2.8424597e-05 -3.5644435e-05 -2.650164e-07 -3548.6073 0 2040100 -3548.6073 -3548.6073 -6.1401441e-08 1.0560485e-07 -1.170142e-07 -1.7279497e-07 -3548.6073 0 2040142 -3548.6073 -3548.6073 7.8216933e-09 6.6310606e-10 -6.4117389e-08 8.6919363e-08 -3548.6073 0 Loop time of 1.35473 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.59745408 -3548.60734726 -3548.60734726 Force two-norm initial, final = 7.64796 1.22478e-10 Force max component initial, final = 7.3427 9.23298e-11 Final line search alpha, max atom move = 1 9.23298e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 74.55 Neigh | 0.18188 | 0.18188 | 0.18188 | 0.0 | 13.43 Comm | 0.050912 | 0.050912 | 0.050912 | 0.0 | 3.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.05 Other | | 0.111 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 186 Dangerous builds = 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 : 2040142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040142 -3548.4505 -3548.4505 883.09564 -20.162868 -76.321139 2745.7709 -3548.4505 0 2040200 -3548.452 -3548.452 176.32478 260.17698 69.804774 198.99257 -3548.452 0 2040300 -3548.4521 -3548.4521 -2.6738887 -2.3679078 -5.0340945 -0.61966389 -3548.4521 0 2040400 -3548.4521 -3548.4521 -1.3272416 6.2626699 -7.9012897 -2.3431051 -3548.4521 0 2040500 -3548.4521 -3548.4521 0.55235485 0.41318024 0.28666016 0.95722414 -3548.4521 0 2040600 -3548.4521 -3548.4521 0.21893437 0.25755809 0.27538823 0.12385681 -3548.4521 0 2040661 -3548.4521 -3548.4521 -0.059520365 -0.012747891 -0.10672792 -0.059085287 -3548.4521 0 Loop time of 0.853208 on 1 procs for 519 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 = -3548.45054513 -3548.45207807 -3548.45207807 Force two-norm initial, final = 3.01794 0.000180246 Force max component initial, final = 2.91701 0.000113389 Final line search alpha, max atom move = 1 0.000113389 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60116 | 0.60116 | 0.60116 | 0.0 | 70.46 Neigh | 0.14785 | 0.14785 | 0.14785 | 0.0 | 17.33 Comm | 0.033754 | 0.033754 | 0.033754 | 0.0 | 3.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.06 Other | | 0.06983 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2040661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040661 -3548.5386 -3548.5386 -511.85824 75.359261 -79.398399 -1531.5356 -3548.5386 0 2040700 -3548.539 -3548.539 15.231542 -28.641948 9.15519 65.181383 -3548.539 0 2040800 -3548.5391 -3548.5391 -2.7176884 -2.2942122 -3.7270143 -2.1318387 -3548.5391 0 2040900 -3548.5391 -3548.5391 -0.14907048 -0.28452113 0.12006713 -0.28275743 -3548.5391 0 2041000 -3548.5391 -3548.5391 -0.049924365 -0.073980305 -0.027420805 -0.048371985 -3548.5391 0 2041091 -3548.5391 -3548.5391 0.008910327 0.0062410226 0.0091652061 0.011324752 -3548.5391 0 Loop time of 0.66916 on 1 procs for 430 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 = -3548.53857273 -3548.53905347 -3548.53905347 Force two-norm initial, final = 1.68576 2.04079e-05 Force max component initial, final = 1.62713 1.20315e-05 Final line search alpha, max atom move = 1 1.20315e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48513 | 0.48513 | 0.48513 | 0.0 | 72.50 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 15.33 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 3.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.05 Other | | 0.0548 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2041091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041091 -3548.8604 -3548.8604 -1682.8473 516.05923 -65.947321 -5498.6539 -3548.8604 0 2041100 -3548.865 -3548.865 1054.8304 379.9106 1802.901 981.67978 -3548.865 0 2041200 -3548.867 -3548.867 -29.429021 75.657209 -8.6526458 -155.29163 -3548.867 0 2041300 -3548.867 -3548.867 -0.11694109 -0.29801912 -1.5822729 1.5294688 -3548.867 0 2041400 -3548.867 -3548.867 0.60865026 -2.274341 2.9238623 1.1764295 -3548.867 0 2041500 -3548.867 -3548.867 -0.21435389 -0.03307882 -0.31517597 -0.29480688 -3548.867 0 2041566 -3548.867 -3548.867 0.10456448 -0.17943496 0.46580025 0.027328139 -3548.867 0 Loop time of 0.807298 on 1 procs for 475 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 = -3548.86043169 -3548.86703737 -3548.86703737 Force two-norm initial, final = 6.07668 0.00059858 Force max component initial, final = 5.84169 0.000494818 Final line search alpha, max atom move = 1 0.000494818 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55743 | 0.55743 | 0.55743 | 0.0 | 69.05 Neigh | 0.15291 | 0.15291 | 0.15291 | 0.0 | 18.94 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 3.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.06 Other | | 0.06436 | | | 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: 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 = 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 : 2041566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041566 -3549.4253 -3549.4253 -2982.0015 760.72442 -179.11592 -9527.6131 -3549.4253 0 2041600 -3549.4437 -3549.4437 221.38444 115.1458 837.65949 -288.65198 -3549.4437 0 2041700 -3549.4453 -3549.4453 21.667395 30.55711 32.4834 1.9616767 -3549.4453 0 2041800 -3549.4454 -3549.4454 8.1516206 2.8707522 26.554531 -4.9704209 -3549.4454 0 2041900 -3549.4454 -3549.4454 -10.022589 2.2413469 -5.0097353 -27.299379 -3549.4454 0 2042000 -3549.4454 -3549.4454 1.5936688 1.2685933 2.1099701 1.4024429 -3549.4454 0 2042100 -3549.4454 -3549.4454 0.13423572 0.16484181 0.26473137 -0.026866018 -3549.4454 0 2042200 -3549.4454 -3549.4454 0.034974118 0.095141102 -0.0020963589 0.011877609 -3549.4454 0 2042300 -3549.4454 -3549.4454 0.0021921742 0.002097345 0.0022017709 0.0022774067 -3549.4454 0 2042385 -3549.4454 -3549.4454 -3.6050974e-06 1.4347954e-07 -1.0309154e-05 -6.4961741e-07 -3549.4454 0 Loop time of 1.35981 on 1 procs for 819 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 = -3549.4253371 -3549.44536695 -3549.44536695 Force two-norm initial, final = 10.5143 1.15386e-08 Force max component initial, final = 10.121 1.09496e-08 Final line search alpha, max atom move = 1 1.09496e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97025 | 0.97025 | 0.97025 | 0.0 | 71.35 Neigh | 0.22589 | 0.22589 | 0.22589 | 0.0 | 16.61 Comm | 0.052556 | 0.052556 | 0.052556 | 0.0 | 3.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1102 | | | 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: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 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 : 2042385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042385 -3550.2411 -3550.2411 -4194.3704 1042.1398 -66.439234 -13558.812 -3550.2411 0 2042400 -3550.2748 -3550.2748 3717.3431 3995.1707 3476.2302 3680.6284 -3550.2748 0 2042500 -3550.2817 -3550.2817 344.63448 701.15662 -53.287966 386.03481 -3550.2817 0 2042600 -3550.2819 -3550.2819 -44.851598 -11.611549 -62.523105 -60.420141 -3550.2819 0 2042700 -3550.2819 -3550.2819 -1.5078068 -2.9534377 1.2564646 -2.8264473 -3550.2819 0 2042800 -3550.2819 -3550.2819 0.98292766 3.0122472 0.14939926 -0.21286347 -3550.2819 0 2042900 -3550.2819 -3550.2819 1.4429845 1.8828606 2.1457478 0.30034495 -3550.2819 0 2043000 -3550.2819 -3550.2819 -1.3377787 -1.7300188 -0.65765965 -1.6256577 -3550.2819 0 2043100 -3550.2819 -3550.2819 0.1717791 0.13217649 0.19553029 0.18763053 -3550.2819 0 2043200 -3550.2819 -3550.2819 -0.054435598 -0.048582694 -0.048418209 -0.06630589 -3550.2819 0 2043300 -3550.2819 -3550.2819 -0.00044371054 0.003238514 0.0035055917 -0.0080752373 -3550.2819 0 2043400 -3550.2819 -3550.2819 0.0043780494 0.0052684111 0.0053109269 0.00255481 -3550.2819 0 2043500 -3550.2819 -3550.2819 4.7323979e-05 5.0928915e-05 4.8838935e-05 4.2204089e-05 -3550.2819 0 2043589 -3550.2819 -3550.2819 3.3491099e-07 6.1589239e-07 -6.2540654e-08 4.5138123e-07 -3550.2819 0 Loop time of 1.90485 on 1 procs for 1204 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 = -3550.24107437 -3550.28194907 -3550.28194907 Force two-norm initial, final = 14.9505 8.17798e-10 Force max component initial, final = 14.4009 6.53976e-10 Final line search alpha, max atom move = 1 6.53976e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 74.89 Neigh | 0.24448 | 0.24448 | 0.24448 | 0.0 | 12.83 Comm | 0.070679 | 0.070679 | 0.070679 | 0.0 | 3.71 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.06 Other | | 0.1617 | | | 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: 59450 ave 59450 max 59450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59450 Ave neighs/atom = 512.5 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 : 2043589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043589 -3551.3182 -3551.3182 -5437.2557 1249.2198 -93.330842 -17467.656 -3551.3182 0 2043600 -3551.3727 -3551.3727 -686.2362 -4747.4613 -990.22844 3678.9812 -3551.3727 0 2043700 -3551.3868 -3551.3868 -198.22024 -311.02037 3.8701318 -287.51048 -3551.3868 0 2043800 -3551.3875 -3551.3875 -13.464724 -20.340337 -16.630075 -3.42376 -3551.3875 0 2043900 -3551.3875 -3551.3875 -2.605494 -0.7365596 1.1621635 -8.2420859 -3551.3875 0 2044000 -3551.3875 -3551.3875 -2.7270878 -1.5151757 -5.4318517 -1.2342362 -3551.3875 0 2044100 -3551.3875 -3551.3875 -0.44712824 -0.20841283 -2.1571066 1.0241347 -3551.3875 0 2044200 -3551.3875 -3551.3875 2.7868054 1.6183777 3.6140224 3.128016 -3551.3875 0 2044300 -3551.3875 -3551.3875 -0.01310072 -0.066683507 0.1045307 -0.077149357 -3551.3875 0 2044400 -3551.3875 -3551.3875 0.0030125568 -0.0093212238 0.0074911973 0.010867697 -3551.3875 0 2044500 -3551.3875 -3551.3875 0.00019095732 0.00028117275 4.0348496e-05 0.0002513507 -3551.3875 0 2044600 -3551.3875 -3551.3875 2.1854761e-06 1.9993043e-06 3.9691429e-06 5.8798098e-07 -3551.3875 0 2044694 -3551.3875 -3551.3875 5.8011932e-09 6.2617795e-09 8.0339365e-07 -7.9225185e-07 -3551.3875 0 Loop time of 1.6695 on 1 procs for 1105 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 = -3551.31820189 -3551.38749782 -3551.38749782 Force two-norm initial, final = 19.2565 1.30775e-09 Force max component initial, final = 18.5481 8.52852e-10 Final line search alpha, max atom move = 1 8.52852e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 74.99 Neigh | 0.21389 | 0.21389 | 0.21389 | 0.0 | 12.81 Comm | 0.063088 | 0.063088 | 0.063088 | 0.0 | 3.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.1394 | | | 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: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 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 : 2044694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044694 -3552.6729 -3552.6729 -6612.8064 1435.6819 13.284792 -21287.386 -3552.6729 0 2044700 -3552.7429 -3552.7429 -4550.0413 -4357.642 -7170.1849 -2122.2969 -3552.7429 0 2044800 -3552.7773 -3552.7773 67.480036 148.91587 298.25546 -244.73122 -3552.7773 0 2044900 -3552.7783 -3552.7783 -36.12187 -112.33826 -16.710591 20.683238 -3552.7783 0 2045000 -3552.7783 -3552.7783 11.930522 11.664329 12.174392 11.952844 -3552.7783 0 2045100 -3552.7783 -3552.7783 2.8669549 3.6944513 2.5337147 2.3726986 -3552.7783 0 2045200 -3552.7783 -3552.7783 0.067936592 -0.24449538 0.39112204 0.057183114 -3552.7783 0 2045300 -3552.7783 -3552.7783 0.26230574 0.47884225 -0.24648462 0.5545596 -3552.7783 0 2045400 -3552.7783 -3552.7783 0.067259665 0.052454072 0.087371651 0.061953273 -3552.7783 0 2045500 -3552.7783 -3552.7783 -0.10591448 -0.20696323 -0.018005291 -0.092774915 -3552.7783 0 2045600 -3552.7783 -3552.7783 -0.00049457714 -0.0072458644 -0.0017922277 0.0075543607 -3552.7783 0 2045700 -3552.7783 -3552.7783 -2.7834725e-05 0.00018896067 4.1083021e-05 -0.00031354786 -3552.7783 0 2045800 -3552.7783 -3552.7783 -8.8474443e-07 4.4322766e-06 -4.7535106e-06 -2.3329993e-06 -3552.7783 0 2045900 -3552.7783 -3552.7783 -7.6490175e-08 -8.8162719e-08 -1.2949001e-07 -1.1817796e-08 -3552.7783 0 2045956 -3552.7783 -3552.7783 6.3852473e-08 6.4050074e-08 1.6714615e-08 1.1079273e-07 -3552.7783 0 Loop time of 1.85767 on 1 procs for 1262 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 = -3552.67291823 -3552.77832405 -3552.77832405 Force two-norm initial, final = 23.4678 2.34115e-10 Force max component initial, final = 22.5971 1.17609e-10 Final line search alpha, max atom move = 1 1.17609e-10 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 76.33 Neigh | 0.21096 | 0.21096 | 0.21096 | 0.0 | 11.36 Comm | 0.069483 | 0.069483 | 0.069483 | 0.0 | 3.74 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.06 Other | | 0.1579 | | | 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: 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 = 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 : 2045956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045956 -3554.3218 -3554.3218 -7907.9718 1371.2426 -14.872443 -25080.286 -3554.3218 0 2046000 -3554.464 -3554.464 215.59955 495.80646 -406.63146 557.62365 -3554.464 0 2046100 -3554.4713 -3554.4713 -80.773602 -148.07923 -95.247985 1.0064082 -3554.4713 0 2046200 -3554.4714 -3554.4714 -4.2650145 -21.620447 -13.527576 22.35298 -3554.4714 0 2046300 -3554.4715 -3554.4715 -11.359949 12.204887 -10.451165 -35.833568 -3554.4715 0 2046400 -3554.4715 -3554.4715 1.7498399 -1.7229958 7.4309357 -0.45842028 -3554.4715 0 2046500 -3554.4715 -3554.4715 7.756634 10.248993 8.344297 4.6766119 -3554.4715 0 2046600 -3554.4715 -3554.4715 -0.26984703 -0.30611828 0.0020376762 -0.50546049 -3554.4715 0 2046700 -3554.4715 -3554.4715 -0.040224885 0.10035972 -0.037036255 -0.18399812 -3554.4715 0 2046800 -3554.4715 -3554.4715 -0.0082533269 -0.002926019 -0.008838908 -0.012995054 -3554.4715 0 2046900 -3554.4715 -3554.4715 -0.0022873098 -0.00064344096 -0.0012925832 -0.0049259051 -3554.4715 0 2047000 -3554.4715 -3554.4715 -7.1043913e-05 3.1323523e-05 -4.3231075e-05 -0.00020122419 -3554.4715 0 2047006 -3554.4715 -3554.4715 -2.778427e-05 -4.6038533e-05 -9.1481381e-05 5.4167102e-05 -3554.4715 0 Loop time of 1.7135 on 1 procs for 1050 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 = -3554.32184834 -3554.47146353 -3554.47146353 Force two-norm initial, final = 27.636 1.42483e-07 Force max component initial, final = 26.6134 9.70352e-08 Final line search alpha, max atom move = 1 9.70352e-08 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2198 | 1.2198 | 1.2198 | 0.0 | 71.19 Neigh | 0.28388 | 0.28388 | 0.28388 | 0.0 | 16.57 Comm | 0.067467 | 0.067467 | 0.067467 | 0.0 | 3.94 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.1412 | | | 8.24 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: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 284 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 : 2047006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047006 -3556.2794 -3556.2794 -9225.1809 1076.8663 10.278872 -28762.688 -3556.2794 0 2047100 -3556.4764 -3556.4764 490.35939 -580.64629 1356.8344 694.89009 -3556.4764 0 2047200 -3556.4805 -3556.4805 218.54324 224.0025 225.78072 205.8465 -3556.4805 0 2047300 -3556.4806 -3556.4806 5.9673079 2.491679 7.5217671 7.8884775 -3556.4806 0 2047400 -3556.4806 -3556.4806 -49.267803 -16.5884 -69.444228 -61.77078 -3556.4806 0 2047500 -3556.4806 -3556.4806 -1.8377106 -4.2750475 -1.3609071 0.12282278 -3556.4806 0 2047600 -3556.4806 -3556.4806 1.6035629 3.0824366 1.502058 0.22619405 -3556.4806 0 2047700 -3556.4806 -3556.4806 0.13026906 0.044822708 0.0648339 0.28115058 -3556.4806 0 2047800 -3556.4806 -3556.4806 7.9925948e-06 1.3257324e-05 -3.3131045e-05 4.3851506e-05 -3556.4806 0 2047900 -3556.4806 -3556.4806 2.7616307e-05 4.2312023e-05 1.2292219e-05 2.8244678e-05 -3556.4806 0 2048000 -3556.4806 -3556.4806 -1.0441564e-07 -1.1505772e-07 -8.8229139e-08 -1.0996007e-07 -3556.4806 0 2048009 -3556.4806 -3556.4806 1.10917e-07 3.568676e-07 1.1222754e-07 -1.3634415e-07 -3556.4806 0 Loop time of 1.67458 on 1 procs for 1003 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 = -3556.2794082 -3556.48064005 -3556.48064005 Force two-norm initial, final = 31.6785 4.50074e-10 Force max component initial, final = 30.5074 3.78297e-10 Final line search alpha, max atom move = 1 3.78297e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 70.02 Neigh | 0.29745 | 0.29745 | 0.29745 | 0.0 | 17.76 Comm | 0.066696 | 0.066696 | 0.066696 | 0.0 | 3.98 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.06 Other | | 0.1367 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 294 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 : 2048009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048009 -3558.5539 -3558.5539 -10557.824 589.8801 153.91232 -32417.264 -3558.5539 0 2048100 -3558.8087 -3558.8087 245.55265 577.92525 -420.42527 579.15798 -3558.8087 0 2048200 -3558.8124 -3558.8124 64.821851 4.2063205 197.25169 -6.9924619 -3558.8124 0 2048300 -3558.8125 -3558.8125 -80.742496 -161.32874 -93.604347 12.705597 -3558.8125 0 2048400 -3558.8126 -3558.8126 2.935013 47.950046 22.833383 -61.97839 -3558.8126 0 2048500 -3558.8126 -3558.8126 -10.88552 -20.007245 -42.860025 30.210711 -3558.8126 0 2048600 -3558.8126 -3558.8126 0.4792936 1.0342298 -1.0560627 1.4597137 -3558.8126 0 2048700 -3558.8126 -3558.8126 -0.035354901 -1.1570084 0.97813232 0.072811329 -3558.8126 0 2048800 -3558.8126 -3558.8126 -0.0025273776 -0.08714074 0.024571771 0.054986836 -3558.8126 0 2048900 -3558.8126 -3558.8126 0.09733695 0.19654052 0.088174087 0.0072962428 -3558.8126 0 2049000 -3558.8126 -3558.8126 -0.0033247592 -0.0090629433 0.034173571 -0.035084905 -3558.8126 0 2049067 -3558.8126 -3558.8126 -0.0032926695 -0.0036021605 0.0010250441 -0.0073008922 -3558.8126 0 Loop time of 1.76496 on 1 procs for 1058 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 = -3558.55387988 -3558.81256683 -3558.81256683 Force two-norm initial, final = 35.6803 1.27784e-05 Force max component initial, final = 34.3661 7.73997e-06 Final line search alpha, max atom move = 1 7.73997e-06 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 68.95 Neigh | 0.33431 | 0.33431 | 0.33431 | 0.0 | 18.94 Comm | 0.07077 | 0.07077 | 0.07077 | 0.0 | 4.01 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.05 Other | | 0.1418 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 331 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 : 2049067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049067 -3561.139 -3561.139 -11619.89 -158.3588 361.27625 -35062.588 -3561.139 0 2049100 -3561.4244 -3561.4244 -1640.2043 1782.896 -277.18235 -6426.3265 -3561.4244 0 2049200 -3561.4519 -3561.4519 614.77798 1661.855 266.44097 -83.962036 -3561.4519 0 2049300 -3561.4526 -3561.4526 -125.73973 -157.8915 -150.64346 -68.684223 -3561.4526 0 2049400 -3561.4527 -3561.4527 14.212694 -49.971968 70.631407 21.978644 -3561.4527 0 2049500 -3561.4527 -3561.4527 -2.8390065 15.048479 -6.9096428 -16.655855 -3561.4527 0 2049600 -3561.4527 -3561.4527 0.051488996 0.1826847 0.96689618 -0.99511389 -3561.4527 0 2049700 -3561.4527 -3561.4527 -0.012189603 -0.15018205 0.010275907 0.10333734 -3561.4527 0 2049800 -3561.4527 -3561.4527 -0.0089124368 -0.0038467994 -0.0041523776 -0.018738133 -3561.4527 0 2049900 -3561.4527 -3561.4527 -2.8113619e-06 -9.2786356e-06 4.8675018e-06 -4.0229519e-06 -3561.4527 0 2050000 -3561.4527 -3561.4527 7.8466354e-07 9.4123305e-07 3.9925035e-07 1.0135072e-06 -3561.4527 0 2050025 -3561.4527 -3561.4527 1.1609333e-07 1.4828125e-07 9.6454054e-08 1.0354467e-07 -3561.4527 0 Loop time of 1.60835 on 1 procs for 958 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 = -3561.13897044 -3561.45268156 -3561.45268156 Force two-norm initial, final = 38.6278 2.36924e-10 Force max component initial, final = 37.1493 1.56994e-10 Final line search alpha, max atom move = 1 1.56994e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 67.68 Neigh | 0.32924 | 0.32924 | 0.32924 | 0.0 | 20.47 Comm | 0.064514 | 0.064514 | 0.064514 | 0.0 | 4.01 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1249 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 326 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 : 2050025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050025 -3563.9892 -3563.9892 -12513.905 -1220.4342 713.58302 -37034.864 -3563.9892 0 2050100 -3564.3373 -3564.3373 -311.35596 -886.83531 -66.447354 19.214788 -3564.3373 0 2050200 -3564.3478 -3564.3478 -72.963667 -61.531024 -103.8296 -53.530376 -3564.3478 0 2050300 -3564.348 -3564.348 -106.27785 -332.25901 -209.54581 222.97129 -3564.348 0 2050400 -3564.348 -3564.348 0.29098781 -11.675911 0.61887859 11.929996 -3564.348 0 2050500 -3564.348 -3564.348 -0.04972779 -4.2649591 2.2531809 1.8625948 -3564.348 0 2050600 -3564.348 -3564.348 -0.065763328 0.0071767234 -0.06765957 -0.13680714 -3564.348 0 2050622 -3564.348 -3564.348 0.048763395 0.20509541 0.0017399729 -0.0605452 -3564.348 0 Loop time of 1.02807 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3563.98922481 -3564.34797909 -3564.34797909 Force two-norm initial, final = 40.8517 0.000323743 Force max component initial, final = 39.2149 0.000217005 Final line search alpha, max atom move = 1 0.000217005 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66883 | 0.66883 | 0.66883 | 0.0 | 65.06 Neigh | 0.24113 | 0.24113 | 0.24113 | 0.0 | 23.45 Comm | 0.042282 | 0.042282 | 0.042282 | 0.0 | 4.11 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.05 Other | | 0.07516 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2050622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050622 -3567.0017 -3567.0017 -12829.264 -2578.588 1541.8858 -37451.089 -3567.0017 0 2050700 -3567.3717 -3567.3717 -5.0542446 -330.47545 357.46526 -42.152543 -3567.3717 0 2050800 -3567.3785 -3567.3785 -7.9127714 -29.500027 -4.1565984 9.9183109 -3567.3785 0 2050900 -3567.3785 -3567.3785 -10.08522 -15.19724 -14.184406 -0.87401509 -3567.3785 0 2051000 -3567.3785 -3567.3785 -53.919055 6.0357057 -66.262638 -101.53023 -3567.3785 0 2051100 -3567.3785 -3567.3785 -0.93754503 -1.6152798 -1.130006 -0.067349301 -3567.3785 0 2051200 -3567.3785 -3567.3785 0.27024973 0.63538473 -0.029470186 0.20483466 -3567.3785 0 2051222 -3567.3785 -3567.3785 -0.45824953 -0.37790409 -0.22673076 -0.77011373 -3567.3785 0 Loop time of 1.12077 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.00173457 -3567.37854761 -3567.37854761 Force two-norm initial, final = 41.439 0.000988731 Force max component initial, final = 39.6303 0.000814999 Final line search alpha, max atom move = 1 0.000814999 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6911 | 0.6911 | 0.6911 | 0.0 | 61.66 Neigh | 0.30142 | 0.30142 | 0.30142 | 0.0 | 26.89 Comm | 0.046914 | 0.046914 | 0.046914 | 0.0 | 4.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.08066 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 308 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051222 -3569.9873 -3569.9873 -12448.613 -4367.5023 2621.4865 -35599.824 -3569.9873 0 2051300 -3570.3297 -3570.3297 -1548.546 -2599.6135 -2261.9736 215.9492 -3570.3297 0 2051400 -3570.3333 -3570.3333 -111.47276 17.409236 -229.81583 -122.01168 -3570.3333 0 2051500 -3570.3334 -3570.3334 -18.320025 -41.453487 36.331379 -49.837967 -3570.3334 0 2051600 -3570.3335 -3570.3335 13.354928 22.46912 -4.2457596 21.841423 -3570.3335 0 2051700 -3570.3335 -3570.3335 0.8294164 7.2629296 -1.3062586 -3.4684218 -3570.3335 0 2051800 -3570.3335 -3570.3335 -0.22030049 -0.55704814 -0.45411068 0.35025735 -3570.3335 0 2051900 -3570.3335 -3570.3335 -0.22789954 -0.28704352 -0.32524806 -0.071407046 -3570.3335 0 2052000 -3570.3335 -3570.3335 -0.0053293998 -0.0056023105 -0.0046901296 -0.0056957593 -3570.3335 0 2052100 -3570.3335 -3570.3335 -4.2380482e-07 -1.5517452e-06 -2.4246552e-06 2.7049859e-06 -3570.3335 0 2052200 -3570.3335 -3570.3335 -1.5670483e-07 -2.8165041e-07 -4.1624177e-07 2.2777769e-07 -3570.3335 0 2052236 -3570.3335 -3570.3335 -4.1099825e-07 -1.1121386e-06 -3.6013352e-07 2.3927734e-07 -3570.3335 0 Loop time of 1.63863 on 1 procs for 1014 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 = -3569.98726738 -3570.33345473 -3570.33345473 Force two-norm initial, final = 39.6757 1.28916e-09 Force max component initial, final = 37.6475 1.17532e-09 Final line search alpha, max atom move = 1 1.17532e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 70.93 Neigh | 0.27875 | 0.27875 | 0.27875 | 0.0 | 17.01 Comm | 0.064342 | 0.064342 | 0.064342 | 0.0 | 3.93 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1321 | | | 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: 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 = 286 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 : 2052236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052236 -3572.6454 -3572.6454 -11181.924 -6451.7308 3944.8547 -31038.895 -3572.6454 0 2052300 -3572.8953 -3572.8953 -924.72113 -777.50751 -837.16553 -1159.4903 -3572.8953 0 2052400 -3572.9043 -3572.9043 53.639216 76.274974 60.516016 24.12666 -3572.9043 0 2052500 -3572.9044 -3572.9044 64.421566 112.06968 117.93919 -36.744181 -3572.9044 0 2052600 -3572.9044 -3572.9044 -4.0984174 2.437449 -51.05525 36.322548 -3572.9044 0 2052700 -3572.9044 -3572.9044 -1.3949662 2.3793686 -2.795695 -3.7685721 -3572.9044 0 2052800 -3572.9044 -3572.9044 0.52540833 1.1523481 0.15073742 0.27313945 -3572.9044 0 2052900 -3572.9044 -3572.9044 -0.0015790494 0.013501407 -0.04522 0.026981444 -3572.9044 0 2052975 -3572.9044 -3572.9044 0.00073701895 0.00097961186 0.001752752 -0.00052130697 -3572.9044 0 Loop time of 1.28315 on 1 procs for 739 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 = -3572.64535601 -3572.90443802 -3572.90443802 Force two-norm initial, final = 35.1815 4.28159e-06 Force max component initial, final = 32.8052 1.85139e-06 Final line search alpha, max atom move = 1 1.85139e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85757 | 0.85757 | 0.85757 | 0.0 | 66.83 Neigh | 0.27417 | 0.27417 | 0.27417 | 0.0 | 21.37 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 4.05 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.06 Other | | 0.09857 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 274 Dangerous builds = 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 : 2052975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052975 -3574.6168 -3574.6168 -8415.4402 -8812.7063 5943.1745 -22376.789 -3574.6168 0 2053000 -3574.7376 -3574.7376 -2229.7526 887.34803 -6702.471 -874.13467 -3574.7376 0 2053100 -3574.75 -3574.75 35.179435 11.553578 80.261143 13.723584 -3574.75 0 2053200 -3574.7502 -3574.7502 93.365187 12.34519 110.85045 156.89993 -3574.7502 0 2053300 -3574.7502 -3574.7502 -8.2549184 -7.2599872 -16.568391 -0.93637705 -3574.7502 0 2053400 -3574.7502 -3574.7502 1.0465174 0.55097946 1.4675854 1.1209872 -3574.7502 0 2053500 -3574.7502 -3574.7502 0.60483051 -0.36494703 0.52211129 1.6573273 -3574.7502 0 2053600 -3574.7502 -3574.7502 0.17331016 0.69459743 0.36322579 -0.53789273 -3574.7502 0 2053700 -3574.7502 -3574.7502 0.094291262 0.11600246 0.11415324 0.052718081 -3574.7502 0 2053800 -3574.7502 -3574.7502 -0.00014985703 0.0023020748 -0.00035565012 -0.0023959957 -3574.7502 0 2053900 -3574.7502 -3574.7502 -1.4069508e-05 0.00025735224 -0.00010875271 -0.00019080805 -3574.7502 0 2053980 -3574.7502 -3574.7502 -9.4243991e-07 -1.4501899e-06 -3.2211259e-07 -1.0550172e-06 -3574.7502 0 Loop time of 1.57655 on 1 procs for 1005 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 = -3574.61675379 -3574.75021761 -3574.75021761 Force two-norm initial, final = 27.1484 2.06801e-09 Force max component initial, final = 23.6386 1.53162e-09 Final line search alpha, max atom move = 1 1.53162e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 72.53 Neigh | 0.24001 | 0.24001 | 0.24001 | 0.0 | 15.22 Comm | 0.061779 | 0.061779 | 0.061779 | 0.0 | 3.92 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1302 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 242 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053980 -3575.6086 -3575.6086 -3988.0005 -9283.4252 8061.6637 -10742.24 -3575.6086 0 2054000 -3575.6366 -3575.6366 -109.26397 72.320836 491.9559 -892.06865 -3575.6366 0 2054100 -3575.6408 -3575.6408 -181.28395 109.2323 -368.76208 -284.32208 -3575.6408 0 2054200 -3575.6411 -3575.6411 2.9756733 5.4296729 0.20172306 3.2956241 -3575.6411 0 2054300 -3575.6411 -3575.6411 15.240838 11.754703 20.04026 13.927551 -3575.6411 0 2054400 -3575.6411 -3575.6411 -0.75965066 0.076684046 -2.3679795 0.012343457 -3575.6411 0 2054500 -3575.6411 -3575.6411 -0.18079336 -0.30521113 -0.27726426 0.040095309 -3575.6411 0 2054600 -3575.6411 -3575.6411 0.0042008189 0.0034478794 0.004642002 0.0045125751 -3575.6411 0 2054700 -3575.6411 -3575.6411 9.8603656e-09 -0.0012195748 0.001155001 6.4603392e-05 -3575.6411 0 2054800 -3575.6411 -3575.6411 -9.0221949e-08 -8.0028912e-07 5.8905497e-07 -5.9431694e-08 -3575.6411 0 2054855 -3575.6411 -3575.6411 9.4994167e-10 -5.6113221e-09 -1.478267e-08 2.3243817e-08 -3575.6411 0 Loop time of 1.41774 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 = -3575.6086204 -3575.64112602 -3575.64112602 Force two-norm initial, final = 17.6051 6.04647e-11 Force max component initial, final = 11.3442 2.45476e-11 Final line search alpha, max atom move = 1 2.45476e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 73.37 Neigh | 0.19592 | 0.19592 | 0.19592 | 0.0 | 13.82 Comm | 0.054605 | 0.054605 | 0.054605 | 0.0 | 3.85 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1261 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 198 Dangerous builds = 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 : 2054855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054855 -3575.587 -3575.587 248.85742 -9464.6079 9527.6945 683.48567 -3575.587 0 2054900 -3575.5898 -3575.5898 22.607824 27.492151 45.40884 -5.0775193 -3575.5898 0 2055000 -3575.5898 -3575.5898 5.2460357 12.52147 8.1521838 -4.9355465 -3575.5898 0 2055100 -3575.5898 -3575.5898 -0.51741097 -0.59560699 -0.67421911 -0.28240682 -3575.5898 0 2055200 -3575.5898 -3575.5898 -0.45035389 -0.3955691 -0.67439921 -0.28109335 -3575.5898 0 2055300 -3575.5898 -3575.5898 0.12145722 -0.067338047 0.19812981 0.23357991 -3575.5898 0 2055400 -3575.5898 -3575.5898 0.018298384 0.044359961 0.011428126 -0.00089293531 -3575.5898 0 2055500 -3575.5898 -3575.5898 0.028784469 0.0005205397 0.038443218 0.04738965 -3575.5898 0 2055600 -3575.5898 -3575.5898 3.487154e-06 0.00079788228 -0.0007496369 -3.7783927e-05 -3575.5898 0 2055612 -3575.5898 -3575.5898 -0.0047524157 -0.0058145675 -0.0041208206 -0.0043218589 -3575.5898 0 Loop time of 1.07747 on 1 procs for 757 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 = -3575.58695131 -3575.58978044 -3575.58978044 Force two-norm initial, final = 14.2002 8.81362e-06 Force max component initial, final = 10.06 6.14117e-06 Final line search alpha, max atom move = 1 6.14117e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86264 | 0.86264 | 0.86264 | 0.0 | 80.06 Neigh | 0.07891 | 0.07891 | 0.07891 | 0.0 | 7.32 Comm | 0.039275 | 0.039275 | 0.039275 | 0.0 | 3.65 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.09582 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 82 Dangerous builds = 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 : 2055612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055612 -3575.7499 -3575.7499 -741.06536 -132.09615 -101.04561 -1990.0543 -3575.7499 0 2055700 -3575.7509 -3575.7509 -11.814096 -14.031067 -14.745059 -6.6661619 -3575.7509 0 2055800 -3575.7509 -3575.7509 -0.73520778 -0.70346532 -0.58633092 -0.91582711 -3575.7509 0 2055900 -3575.7509 -3575.7509 -0.46600862 -1.0995697 -1.3350078 1.0365517 -3575.7509 0 2056000 -3575.7509 -3575.7509 0.1690118 0.1507683 0.26536467 0.090902441 -3575.7509 0 2056100 -3575.7509 -3575.7509 3.5691284e-05 3.8729707e-05 2.9439297e-05 3.8904848e-05 -3575.7509 0 2056200 -3575.7509 -3575.7509 6.0174786e-07 -1.6278723e-06 1.6713669e-07 3.2659791e-06 -3575.7509 0 2056297 -3575.7509 -3575.7509 -7.8491842e-08 -3.4036779e-08 -1.0462123e-07 -9.681752e-08 -3575.7509 0 Loop time of 1.04236 on 1 procs for 685 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 = -3575.74986137 -3575.75087794 -3575.75087794 Force two-norm initial, final = 2.21019 1.59228e-10 Force max component initial, final = 2.10126 1.10464e-10 Final line search alpha, max atom move = 1 1.10464e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78688 | 0.78688 | 0.78688 | 0.0 | 75.49 Neigh | 0.12736 | 0.12736 | 0.12736 | 0.0 | 12.22 Comm | 0.039083 | 0.039083 | 0.039083 | 0.0 | 3.75 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.06 Other | | 0.08831 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 132 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 : 2056297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056297 -3575.0041 -3575.0041 3480.9479 -8907.669 10167.668 9182.8444 -3575.0041 0 2056300 -3575.0084 -3575.0084 1604.207 -510.34109 1171.3524 4151.6098 -3575.0084 0 2056400 -3575.027 -3575.027 -116.32132 -159.63294 -133.85392 -55.477105 -3575.027 0 2056500 -3575.0271 -3575.0271 0.093583869 5.245518 -2.2694134 -2.6953529 -3575.0271 0 2056600 -3575.0271 -3575.0271 -4.8354945 -5.6642001 -13.921524 5.0792404 -3575.0271 0 2056700 -3575.0271 -3575.0271 -0.23129254 -0.27071934 -0.11545252 -0.30770577 -3575.0271 0 2056800 -3575.0271 -3575.0271 -0.024246214 -0.54269699 0.022755695 0.44720266 -3575.0271 0 2056866 -3575.0271 -3575.0271 0.15099935 0.030238026 0.24199783 0.18076219 -3575.0271 0 Loop time of 0.96013 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.00405791 -3575.02709161 -3575.02709161 Force two-norm initial, final = 17.5236 0.000408465 Force max component initial, final = 10.7356 0.000255487 Final line search alpha, max atom move = 1 0.000255487 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66351 | 0.66351 | 0.66351 | 0.0 | 69.11 Neigh | 0.18241 | 0.18241 | 0.18241 | 0.0 | 19.00 Comm | 0.037887 | 0.037887 | 0.037887 | 0.0 | 3.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.05 Other | | 0.07567 | | | 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: 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 = 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 : 2056866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056866 -3573.8621 -3573.8621 5687.4539 -7319.316 9764.0602 14617.618 -3573.8621 0 2056900 -3573.9088 -3573.9088 59.671924 1073.2961 -181.97498 -712.30534 -3573.9088 0 2057000 -3573.9134 -3573.9134 -46.429198 110.29981 -230.24859 -19.338816 -3573.9134 0 2057100 -3573.9135 -3573.9135 27.632535 27.109825 50.048873 5.7389056 -3573.9135 0 2057200 -3573.9135 -3573.9135 1.56876 3.0761765 -2.6785314 4.3086349 -3573.9135 0 2057300 -3573.9135 -3573.9135 -5.0762316 -3.4856418 -10.552163 -1.1908905 -3573.9135 0 2057400 -3573.9135 -3573.9135 -1.0897571 -1.2806099 0.8206558 -2.8093171 -3573.9135 0 2057500 -3573.9135 -3573.9135 0.043465288 -0.22060314 0.60525957 -0.25426057 -3573.9135 0 2057600 -3573.9135 -3573.9135 -0.021296739 0.032865629 -0.12922639 0.03247055 -3573.9135 0 2057700 -3573.9135 -3573.9135 -0.0031427518 -0.0081800952 -0.0050954712 0.0038473111 -3573.9135 0 2057800 -3573.9135 -3573.9135 -0.0010308802 0.00041490139 -0.00070955867 -0.0027979832 -3573.9135 0 2057900 -3573.9135 -3573.9135 -0.0025612508 -0.0056025973 -0.0026454972 0.00056434222 -3573.9135 0 2058000 -3573.9135 -3573.9135 1.8131203e-07 1.1734385e-07 2.7784517e-07 1.4874708e-07 -3573.9135 0 2058100 -3573.9135 -3573.9135 6.1977238e-08 4.7032415e-08 6.618055e-08 7.2718749e-08 -3573.9135 0 2058154 -3573.9135 -3573.9135 4.5314555e-08 -6.2211904e-08 -1.1627104e-08 2.0978267e-07 -3573.9135 0 Loop time of 2.04902 on 1 procs for 1288 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 = -3573.862132 -3573.91351165 -3573.91351165 Force two-norm initial, final = 20.6694 2.33499e-10 Force max component initial, final = 15.436 2.21516e-10 Final line search alpha, max atom move = 1 2.21516e-10 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 73.79 Neigh | 0.28749 | 0.28749 | 0.28749 | 0.0 | 14.03 Comm | 0.078016 | 0.078016 | 0.078016 | 0.0 | 3.81 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.06 Other | | 0.17 | | | 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 292 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 : 2058154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058154 -3572.6329 -3572.6329 6566.2287 -5962.4193 8865.5347 16795.571 -3572.6329 0 2058200 -3572.6927 -3572.6927 11.472847 -39.688404 -130.05368 204.16062 -3572.6927 0 2058300 -3572.6955 -3572.6955 -25.144156 73.531026 -98.777892 -50.185603 -3572.6955 0 2058400 -3572.6955 -3572.6955 -26.519107 -35.893998 -15.378347 -28.284976 -3572.6955 0 2058500 -3572.6955 -3572.6955 -4.9766667 -5.764471 -2.0552878 -7.1102412 -3572.6955 0 2058600 -3572.6955 -3572.6955 -1.2190101 0.69304629 -5.4259968 1.0759201 -3572.6955 0 2058700 -3572.6955 -3572.6955 -0.80001513 1.1398277 -2.1300313 -1.4098419 -3572.6955 0 2058800 -3572.6955 -3572.6955 0.34635918 0.64399987 -0.14105962 0.5361373 -3572.6955 0 2058900 -3572.6955 -3572.6955 -0.028525508 -0.0048987111 -0.14326019 0.06258238 -3572.6955 0 2059000 -3572.6955 -3572.6955 -0.0038746313 0.0042964467 -0.012042766 -0.0038775742 -3572.6955 0 2059100 -3572.6955 -3572.6955 -0.0039003545 -0.0057700506 -0.0038117422 -0.0021192708 -3572.6955 0 2059200 -3572.6955 -3572.6955 -4.4940492e-05 0.00010859145 -0.00023310929 -1.0303638e-05 -3572.6955 0 2059300 -3572.6955 -3572.6955 8.196166e-06 1.6117781e-06 1.3793442e-05 9.183278e-06 -3572.6955 0 2059384 -3572.6955 -3572.6955 1.4423389e-08 4.748781e-08 2.5958014e-08 -3.0175658e-08 -3572.6955 0 Loop time of 1.92791 on 1 procs for 1230 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 = -3572.63289329 -3572.69550504 -3572.69550504 Force two-norm initial, final = 21.6821 9.36001e-11 Force max component initial, final = 17.7394 5.01766e-11 Final line search alpha, max atom move = 1 5.01766e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 75.45 Neigh | 0.23464 | 0.23464 | 0.23464 | 0.0 | 12.17 Comm | 0.072542 | 0.072542 | 0.072542 | 0.0 | 3.76 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.06 Other | | 0.1648 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 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 : 2059384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059384 -3571.5121 -3571.5121 5779.2 -4864.4909 7205.211 14996.88 -3571.5121 0 2059400 -3571.5556 -3571.5556 996.43713 3193.6923 -1424.6263 1220.2454 -3571.5556 0 2059500 -3571.5647 -3571.5647 -83.930999 -265.88611 132.98661 -118.8935 -3571.5647 0 2059600 -3571.5648 -3571.5648 -24.905511 -20.567912 -57.992552 3.8439295 -3571.5648 0 2059700 -3571.5648 -3571.5648 -7.1692512 -3.432418 2.2968286 -20.372164 -3571.5648 0 2059800 -3571.5648 -3571.5648 0.30905768 0.18517746 -0.39318534 1.1351809 -3571.5648 0 2059871 -3571.5648 -3571.5648 0.48280514 0.025962449 1.6426613 -0.22020834 -3571.5648 0 Loop time of 0.871448 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.51210879 -3571.56475917 -3571.56475917 Force two-norm initial, final = 18.9584 0.00198154 Force max component initial, final = 15.8434 0.00173563 Final line search alpha, max atom move = 1 0.00173563 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55634 | 0.55634 | 0.55634 | 0.0 | 63.84 Neigh | 0.21671 | 0.21671 | 0.21671 | 0.0 | 24.87 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 4.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.06228 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 226 Dangerous builds = 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 : 2059871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059871 -3570.6021 -3570.6021 4817.6781 -3543.1291 5503.8552 12492.308 -3570.6021 0 2059900 -3570.6348 -3570.6348 555.97424 348.59668 619.16311 700.16293 -3570.6348 0 2060000 -3570.6378 -3570.6378 -109.76748 -217.3263 -281.64347 169.66733 -3570.6378 0 2060100 -3570.6378 -3570.6378 -62.067681 -67.179327 -42.375645 -76.648071 -3570.6378 0 2060200 -3570.6379 -3570.6379 7.6718784 11.544846 5.6505894 5.8202002 -3570.6379 0 2060300 -3570.6379 -3570.6379 -11.261035 -9.813621 -11.446644 -12.522841 -3570.6379 0 2060400 -3570.6379 -3570.6379 0.52972 -0.25634287 1.0591285 0.78637438 -3570.6379 0 2060500 -3570.6379 -3570.6379 -0.011781042 0.20065212 0.075687998 -0.31168324 -3570.6379 0 2060578 -3570.6379 -3570.6379 0.20393364 -0.10513935 -0.066452458 0.78339272 -3570.6379 0 Loop time of 1.18782 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.60208934 -3570.63785648 -3570.63785648 Force two-norm initial, final = 15.4328 0.000983144 Force max component initial, final = 13.2003 0.000827767 Final line search alpha, max atom move = 1 0.000827767 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81616 | 0.81616 | 0.81616 | 0.0 | 68.71 Neigh | 0.23182 | 0.23182 | 0.23182 | 0.0 | 19.52 Comm | 0.046813 | 0.046813 | 0.046813 | 0.0 | 3.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.06 Other | | 0.09221 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 232 Dangerous builds = 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 : 2060578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060578 -3569.9617 -3569.9617 3348.7429 -2272.3635 3566.5309 8752.0613 -3569.9617 0 2060600 -3569.9776 -3569.9776 -917.02445 -864.4536 -814.94775 -1071.672 -3569.9776 0 2060700 -3569.9796 -3569.9796 11.187841 -3.773101 4.7291824 32.607442 -3569.9796 0 2060800 -3569.9796 -3569.9796 -14.265253 -20.630635 -3.0615991 -19.103525 -3569.9796 0 2060900 -3569.9796 -3569.9796 -1.658993 -1.700969 -1.3318635 -1.9441466 -3569.9796 0 2061000 -3569.9796 -3569.9796 -0.10450917 -0.059536946 -0.15690883 -0.09708174 -3569.9796 0 2061100 -3569.9796 -3569.9796 -0.023441552 -0.073254619 -0.0722581 0.075188061 -3569.9796 0 2061200 -3569.9796 -3569.9796 -0.0033423931 -0.0010865697 -0.0035434095 -0.0053972001 -3569.9796 0 2061300 -3569.9796 -3569.9796 -0.00013780672 -0.00017508927 -0.0001643351 -7.399581e-05 -3569.9796 0 2061400 -3569.9796 -3569.9796 1.1641286e-06 1.2397819e-06 7.6652391e-07 1.48608e-06 -3569.9796 0 2061436 -3569.9796 -3569.9796 -5.9534125e-08 -2.9036757e-08 -1.2041912e-07 -2.9146498e-08 -3569.9796 0 Loop time of 1.29291 on 1 procs for 858 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.96165831 -3569.97958473 -3569.97958473 Force two-norm initial, final = 10.6545 1.75741e-10 Force max component initial, final = 9.24978 1.27281e-10 Final line search alpha, max atom move = 1 1.27281e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95928 | 0.95928 | 0.95928 | 0.0 | 74.20 Neigh | 0.17637 | 0.17637 | 0.17637 | 0.0 | 13.64 Comm | 0.049665 | 0.049665 | 0.049665 | 0.0 | 3.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1066 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 184 Dangerous builds = 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 : 2061436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061436 -3569.6207 -3569.6207 1769.8608 -1222.5749 1854.3432 4677.8139 -3569.6207 0 2061500 -3569.6258 -3569.6258 -25.858171 -205.48617 297.1211 -169.20945 -3569.6258 0 2061600 -3569.6259 -3569.6259 7.2017041 9.364734 10.147118 2.0932607 -3569.6259 0 2061700 -3569.6259 -3569.6259 2.5660202 -9.3076902 9.0885278 7.9172229 -3569.6259 0 2061800 -3569.6259 -3569.6259 -0.40413089 -0.39233684 -0.15686183 -0.66319399 -3569.6259 0 2061900 -3569.6259 -3569.6259 -0.012288971 -0.062641569 0.063715879 -0.037941224 -3569.6259 0 2062000 -3569.6259 -3569.6259 -0.00019590688 -8.3262475e-05 0.00024792351 -0.00075238167 -3569.6259 0 2062100 -3569.6259 -3569.6259 -1.4694379e-05 -1.5270904e-05 -9.9940067e-06 -1.8818226e-05 -3569.6259 0 2062197 -3569.6259 -3569.6259 3.4763895e-07 -2.7518801e-07 5.8280306e-07 7.3530181e-07 -3569.6259 0 Loop time of 1.18486 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.62068179 -3569.62591237 -3569.62591237 Force two-norm initial, final = 5.68014 1.16427e-09 Force max component initial, final = 4.94448 7.7721e-10 Final line search alpha, max atom move = 1 7.7721e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89336 | 0.89336 | 0.89336 | 0.0 | 75.40 Neigh | 0.14196 | 0.14196 | 0.14196 | 0.0 | 11.98 Comm | 0.044875 | 0.044875 | 0.044875 | 0.0 | 3.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.06 Other | | 0.1038 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2062197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062197 -3569.5898 -3569.5898 90.298895 -344.53668 157.46022 457.97314 -3569.5898 0 2062200 -3569.5898 -3569.5898 -116.75079 -146.45971 -513.7637 309.97106 -3569.5898 0 2062300 -3569.5899 -3569.5899 2.0048035 7.7264823 -0.19369778 -1.5183741 -3569.5899 0 2062400 -3569.5899 -3569.5899 -1.0490607 -1.1069897 -0.45646655 -1.5837258 -3569.5899 0 2062500 -3569.5899 -3569.5899 -0.106756 -0.91571542 -0.54972478 1.1451722 -3569.5899 0 2062600 -3569.5899 -3569.5899 -0.015991031 0.015920643 -0.061192741 -0.0027009942 -3569.5899 0 2062700 -3569.5899 -3569.5899 0.051505747 0.073585364 0.050895464 0.030036414 -3569.5899 0 2062800 -3569.5899 -3569.5899 0.0081648732 -0.045221258 -0.018252778 0.087968656 -3569.5899 0 2062900 -3569.5899 -3569.5899 0.014630276 0.027309499 0.013788844 0.0027924856 -3569.5899 0 2062932 -3569.5899 -3569.5899 0.00013194819 -0.0026215591 0.00043111521 0.0025862885 -3569.5899 0 Loop time of 1.06609 on 1 procs for 735 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 = -3569.58980186 -3569.58986547 -3569.58986547 Force two-norm initial, final = 0.651686 4.18026e-06 Force max component initial, final = 0.484114 2.77123e-06 Final line search alpha, max atom move = 1 2.77123e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86249 | 0.86249 | 0.86249 | 0.0 | 80.90 Neigh | 0.069748 | 0.069748 | 0.069748 | 0.0 | 6.54 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 3.57 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.06 Other | | 0.09499 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 2062932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062932 -3569.8686 -3569.8686 -1340.9588 916.54139 -1383.2807 -3556.1371 -3569.8686 0 2063000 -3569.8715 -3569.8715 -50.871784 -76.646814 25.742063 -101.7106 -3569.8715 0 2063100 -3569.8716 -3569.8716 0.80619532 3.4895434 -0.8998689 -0.17108856 -3569.8716 0 2063200 -3569.8716 -3569.8716 -1.2516635 -4.2893323 1.0606964 -0.52635455 -3569.8716 0 2063300 -3569.8716 -3569.8716 0.59934241 -0.73682466 2.5104651 0.024386768 -3569.8716 0 2063400 -3569.8716 -3569.8716 0.60368783 1.2089504 -0.1149045 0.71701757 -3569.8716 0 2063500 -3569.8716 -3569.8716 -0.00059369134 -0.46747175 0.42114227 0.044548401 -3569.8716 0 2063600 -3569.8716 -3569.8716 -0.20900221 -0.16737882 -0.071696759 -0.38793106 -3569.8716 0 2063700 -3569.8716 -3569.8716 0.026583153 0.0086842673 0.084904091 -0.0138389 -3569.8716 0 2063800 -3569.8716 -3569.8716 0.00025694211 -0.00022413417 0.0002129663 0.0007819942 -3569.8716 0 2063900 -3569.8716 -3569.8716 6.2658896e-05 8.2365108e-05 2.1045739e-06 0.00010350701 -3569.8716 0 2064000 -3569.8716 -3569.8716 1.5275064e-06 -3.0576842e-05 -2.6412426e-05 6.1571787e-05 -3569.8716 0 2064075 -3569.8716 -3569.8716 7.9174208e-08 2.9458573e-08 -6.8149948e-08 2.76214e-07 -3569.8716 0 Loop time of 1.7175 on 1 procs for 1143 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 = -3569.86858165 -3569.87163623 -3569.87163623 Force two-norm initial, final = 4.30093 3.69063e-10 Force max component initial, final = 3.75914 2.91984e-10 Final line search alpha, max atom move = 1 2.91984e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 79.19 Neigh | 0.14209 | 0.14209 | 0.14209 | 0.0 | 8.27 Comm | 0.062218 | 0.062218 | 0.062218 | 0.0 | 3.62 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.06 Other | | 0.1518 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2064075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064075 -3570.4489 -3570.4489 -2900.7302 1932.606 -3026.3965 -7608.4002 -3570.4489 0 2064100 -3570.4611 -3570.4611 107.0636 -604.39417 864.51916 61.065807 -3570.4611 0 2064200 -3570.4626 -3570.4626 68.643381 5.191924 163.99223 36.745991 -3570.4626 0 2064300 -3570.4626 -3570.4626 0.65758373 19.246009 -23.939424 6.6661663 -3570.4626 0 2064400 -3570.4626 -3570.4626 -4.3854165 -8.9083568 -5.4768992 1.2290064 -3570.4626 0 2064500 -3570.4626 -3570.4626 -2.7022416 -2.6604226 -1.6976245 -3.7486775 -3570.4626 0 2064600 -3570.4626 -3570.4626 -0.41732422 -0.66329369 -0.37578832 -0.21289066 -3570.4626 0 2064700 -3570.4626 -3570.4626 0.34612485 0.16829017 0.36643896 0.50364542 -3570.4626 0 2064800 -3570.4626 -3570.4626 0.052525635 0.059845447 0.081110155 0.016621303 -3570.4626 0 2064900 -3570.4626 -3570.4626 -0.0006472158 -7.5381962e-05 -0.00065133072 -0.0012149347 -3570.4626 0 2065000 -3570.4626 -3570.4626 -8.2653558e-05 -0.00012424163 -4.3957011e-05 -7.9762037e-05 -3570.4626 0 2065100 -3570.4626 -3570.4626 -2.2948027e-07 -1.7285382e-07 -2.2600167e-07 -2.8958532e-07 -3570.4626 0 2065107 -3570.4626 -3570.4626 1.3503172e-06 2.2952706e-06 5.5742287e-07 1.1982581e-06 -3570.4626 0 Loop time of 3.5481 on 1 procs for 1032 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 = -3570.4488763 -3570.46263699 -3570.46263699 Force two-norm initial, final = 9.20563 2.908e-09 Force max component initial, final = 8.04228 2.42578e-09 Final line search alpha, max atom move = 1 2.42578e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7738 | 2.7738 | 2.7738 | 0.0 | 78.18 Neigh | 0.45498 | 0.45498 | 0.45498 | 0.0 | 12.82 Comm | 0.097884 | 0.097884 | 0.097884 | 0.0 | 2.76 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.03 Other | | 0.2199 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2065107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065107 -3571.3074 -3571.3074 -4016.8021 3164.1462 -4484.1643 -10730.388 -3571.3074 0 2065200 -3571.3364 -3571.3364 42.39369 39.57603 63.090023 24.515018 -3571.3364 0 2065300 -3571.3365 -3571.3365 -10.405585 -9.5853417 -23.558094 1.9266797 -3571.3365 0 2065400 -3571.3365 -3571.3365 2.6175823 3.1270259 1.545884 3.1798372 -3571.3365 0 2065500 -3571.3365 -3571.3365 -1.4292155 -0.85447214 -4.3028653 0.86969098 -3571.3365 0 2065600 -3571.3365 -3571.3365 -0.21844614 -0.1523437 -0.21389973 -0.28909498 -3571.3365 0 2065700 -3571.3365 -3571.3365 0.046038904 0.090452109 0.035657932 0.01200667 -3571.3365 0 2065800 -3571.3365 -3571.3365 0.0386586 -0.2254615 0.17804218 0.16339512 -3571.3365 0 2065900 -3571.3365 -3571.3365 -0.00074148849 0.0003573593 -0.0013301423 -0.0012516825 -3571.3365 0 2066000 -3571.3365 -3571.3365 -8.035756e-05 -7.5275254e-05 -0.00010000467 -6.5792753e-05 -3571.3365 0 2066100 -3571.3365 -3571.3365 6.5847087e-07 -1.7673357e-06 5.8172902e-06 -2.0745419e-06 -3571.3365 0 2066200 -3571.3365 -3571.3365 -6.4578274e-07 -9.5718604e-07 -8.2727573e-07 -1.5288645e-07 -3571.3365 0 2066232 -3571.3365 -3571.3365 6.2797497e-08 1.1033051e-07 -8.6778469e-07 9.4584667e-07 -3571.3365 0 Loop time of 3.23073 on 1 procs for 1125 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 = -3571.30736666 -3571.33650915 -3571.33650915 Force two-norm initial, final = 13.202 1.46169e-09 Force max component initial, final = 11.341 9.99699e-10 Final line search alpha, max atom move = 1 9.99699e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.491 | 2.491 | 2.491 | 0.0 | 77.10 Neigh | 0.32728 | 0.32728 | 0.32728 | 0.0 | 10.13 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 3.80 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.04 Other | | 0.2882 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 196 Dangerous builds = 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 : 2066232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066232 -3572.3887 -3572.3887 -5049.7279 4167.3591 -5977.0653 -13339.478 -3572.3887 0 2066300 -3572.4332 -3572.4332 -1024.1953 -1449.5913 -1438.7707 -184.22384 -3572.4332 0 2066400 -3572.4345 -3572.4345 -15.608311 -13.042026 -25.310357 -8.4725513 -3572.4345 0 2066500 -3572.4345 -3572.4345 2.8242763 0.91821604 8.4156201 -0.86100719 -3572.4345 0 2066600 -3572.4345 -3572.4345 1.2254601 2.0251861 2.3177322 -0.66653805 -3572.4345 0 2066700 -3572.4345 -3572.4345 -2.8844443 -5.3430754 -5.9571109 2.6468533 -3572.4345 0 2066800 -3572.4345 -3572.4345 -0.005326228 0.028533672 -0.035911912 -0.0086004438 -3572.4345 0 2066900 -3572.4345 -3572.4345 -0.13148632 -0.021051744 -0.20484299 -0.16856423 -3572.4345 0 2067000 -3572.4345 -3572.4345 -3.6527221e-05 -0.0013507582 0.00070232726 0.00053884924 -3572.4345 0 2067100 -3572.4345 -3572.4345 3.7522066e-06 1.4161016e-05 1.2147891e-07 -3.0258747e-06 -3572.4345 0 2067104 -3572.4345 -3572.4345 -4.4587516e-06 -1.7479251e-06 -7.4935915e-06 -4.1347381e-06 -3572.4345 0 Loop time of 2.44814 on 1 procs for 872 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 = -3572.38866267 -3572.43454161 -3572.43454161 Force two-norm initial, final = 16.6346 9.38337e-09 Force max component initial, final = 14.0962 7.91757e-09 Final line search alpha, max atom move = 1 7.91757e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 66.21 Neigh | 0.48303 | 0.48303 | 0.48303 | 0.0 | 19.73 Comm | 0.12348 | 0.12348 | 0.12348 | 0.0 | 5.04 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.04 Other | | 0.2197 | | | 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 = 220 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067104 -3573.5979 -3573.5979 -5764.8309 5271.4732 -7396.2533 -15169.713 -3573.5979 0 2067200 -3573.6551 -3573.6551 -969.75137 -249.81602 -2395.1026 -264.33548 -3573.6551 0 2067300 -3573.6554 -3573.6554 9.3748653 19.046634 13.416397 -4.3384347 -3573.6554 0 2067400 -3573.6555 -3573.6555 -4.2405233 -6.4313595 -2.25104 -4.0391704 -3573.6555 0 2067500 -3573.6555 -3573.6555 -0.10781207 0.095704167 -1.4250049 1.0058645 -3573.6555 0 2067600 -3573.6555 -3573.6555 -0.16745398 -0.31563984 -0.068299849 -0.11842226 -3573.6555 0 2067700 -3573.6555 -3573.6555 0.065720664 0.21277883 0.11871901 -0.13433585 -3573.6555 0 2067800 -3573.6555 -3573.6555 0.0088011962 -0.050554251 -0.13035496 0.2073128 -3573.6555 0 2067900 -3573.6555 -3573.6555 -0.0099651291 0.050970102 -0.077330263 -0.0035352262 -3573.6555 0 2068000 -3573.6555 -3573.6555 0.0079578211 0.011032026 0.005356104 0.0074853328 -3573.6555 0 2068049 -3573.6555 -3573.6555 -0.0050130116 -0.004733478 -0.0033079382 -0.0069976188 -3573.6555 0 Loop time of 2.18602 on 1 procs for 945 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 = -3573.59792643 -3573.65545469 -3573.65545469 Force two-norm initial, final = 19.2849 1.07356e-05 Force max component initial, final = 16.027 7.39349e-06 Final line search alpha, max atom move = 1 7.39349e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 73.13 Neigh | 0.32246 | 0.32246 | 0.32246 | 0.0 | 14.75 Comm | 0.063818 | 0.063818 | 0.063818 | 0.0 | 2.92 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.04 Other | | 0.2 | | | 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 = 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 : 2068049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068049 -3574.7749 -3574.7749 -5342.2584 6582.4479 -8636.5441 -13972.679 -3574.7749 0 2068100 -3574.8257 -3574.8257 -2106.6709 -4425.7485 -1794.3173 -99.946837 -3574.8257 0 2068200 -3574.8274 -3574.8274 -34.896927 14.468809 -95.380965 -23.778624 -3574.8274 0 2068300 -3574.8274 -3574.8274 -5.2746753 -6.4914041 -8.3500251 -0.98259672 -3574.8274 0 2068400 -3574.8274 -3574.8274 11.088328 -0.83836877 24.287019 9.8163348 -3574.8274 0 2068500 -3574.8274 -3574.8274 1.8499629 2.0216475 2.0171975 1.5110437 -3574.8274 0 2068600 -3574.8274 -3574.8274 0.11139866 -0.10430041 -0.30393172 0.74242811 -3574.8274 0 2068665 -3574.8274 -3574.8274 -0.066674145 -0.17701038 -0.52145334 0.49844128 -3574.8274 0 Loop time of 2.06329 on 1 procs for 616 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 = -3574.77488481 -3574.82741319 -3574.82741319 Force two-norm initial, final = 19.2477 0.000831297 Force max component initial, final = 14.759 0.000550765 Final line search alpha, max atom move = 1 0.000550765 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 70.38 Neigh | 0.42139 | 0.42139 | 0.42139 | 0.0 | 20.42 Comm | 0.062021 | 0.062021 | 0.062021 | 0.0 | 3.01 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.03 Other | | 0.127 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 259 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068665 -3575.6606 -3575.6606 -3899.8493 8068.2646 -9455.9926 -10311.82 -3575.6606 0 2068700 -3575.6881 -3575.6881 -222.03313 37.348876 38.332324 -741.7806 -3575.6881 0 2068800 -3575.6903 -3575.6903 213.20162 -149.69099 458.17194 331.12392 -3575.6903 0 2068900 -3575.6906 -3575.6906 -20.371654 0.81803308 -19.498397 -42.434599 -3575.6906 0 2069000 -3575.6906 -3575.6906 1.2357603 3.2218274 -7.8154378 8.3008914 -3575.6906 0 2069086 -3575.6906 -3575.6906 -0.61717318 -0.78020538 -0.68149849 -0.38981565 -3575.6906 0 Loop time of 1.22571 on 1 procs for 421 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 = -3575.66063397 -3575.69064622 -3575.69064622 Force two-norm initial, final = 17.3941 0.00209716 Force max component initial, final = 10.8898 0.000823601 Final line search alpha, max atom move = 1 0.000823601 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78175 | 0.78175 | 0.78175 | 0.0 | 63.78 Neigh | 0.32558 | 0.32558 | 0.32558 | 0.0 | 26.56 Comm | 0.043757 | 0.043757 | 0.043757 | 0.0 | 3.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.03 Other | | 0.07409 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 218 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069086 -3575.9202 -3575.9202 -1067.0191 9303.0796 -9674.1758 -2829.9612 -3575.9202 0 2069100 -3575.9247 -3575.9247 -14.095688 15.014678 69.962125 -127.26387 -3575.9247 0 2069200 -3575.925 -3575.925 2.5630126 2.1564104 16.283061 -10.750433 -3575.925 0 2069300 -3575.925 -3575.925 0.13371302 8.3443097 -2.2977583 -5.6454123 -3575.925 0 2069400 -3575.925 -3575.925 -12.109966 -6.4254587 -10.36834 -19.5361 -3575.925 0 2069500 -3575.925 -3575.925 0.013109657 -0.094785323 0.15547459 -0.021360298 -3575.925 0 2069600 -3575.925 -3575.925 -0.034326169 -0.10589177 0.038658736 -0.035745476 -3575.925 0 2069700 -3575.925 -3575.925 -0.0051356269 -0.0012753701 -0.011686043 -0.0024454676 -3575.925 0 2069800 -3575.925 -3575.925 -5.8871655e-07 -0.00019130828 1.091374e-05 0.00017862839 -3575.925 0 2069900 -3575.925 -3575.925 2.3881988e-06 2.4677581e-06 6.7110107e-07 4.0257371e-06 -3575.925 0 2069933 -3575.925 -3575.925 -3.5486763e-08 8.4632985e-08 -8.8257894e-08 -1.0283538e-07 -3575.925 0 Loop time of 1.82365 on 1 procs for 847 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 = -3575.92021829 -3575.92501951 -3575.92501951 Force two-norm initial, final = 14.5139 3.40151e-10 Force max component initial, final = 10.2149 1.08585e-10 Final line search alpha, max atom move = 1 1.08585e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4636 | 1.4636 | 1.4636 | 0.0 | 80.26 Neigh | 0.14664 | 0.14664 | 0.14664 | 0.0 | 8.04 Comm | 0.052109 | 0.052109 | 0.052109 | 0.0 | 2.86 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.05 Other | | 0.1602 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069933 -3575.2357 -3575.2357 3184.96 10054.783 -9047.4834 8547.5802 -3575.2357 0 2070000 -3575.2558 -3575.2558 -528.2986 -540.4355 -646.69694 -397.76334 -3575.2558 0 2070100 -3575.2561 -3575.2561 130.16558 72.830655 -32.379183 350.04528 -3575.2561 0 2070200 -3575.2562 -3575.2562 1.3171637 0.80953467 0.40786248 2.7340939 -3575.2562 0 2070300 -3575.2562 -3575.2562 5.3136167 6.0331762 4.6551875 5.2524863 -3575.2562 0 2070400 -3575.2562 -3575.2562 0.47959599 0.14027758 0.78177391 0.51673647 -3575.2562 0 2070500 -3575.2562 -3575.2562 0.26301869 0.38577802 0.13282524 0.27045283 -3575.2562 0 2070600 -3575.2562 -3575.2562 0.05535504 0.057540502 0.058185298 0.050339319 -3575.2562 0 2070700 -3575.2562 -3575.2562 0.16330421 0.15739632 0.24223626 0.090280054 -3575.2562 0 2070800 -3575.2562 -3575.2562 0.0059200916 0.010235423 0.017510785 -0.0099859331 -3575.2562 0 2070900 -3575.2562 -3575.2562 0.00055160524 0.014689393 -0.0062696206 -0.0067649571 -3575.2562 0 2071000 -3575.2562 -3575.2562 0.0064216951 -0.0070123192 0.011098386 0.015179019 -3575.2562 0 2071096 -3575.2562 -3575.2562 8.3940833e-05 3.5264235e-05 6.3483895e-05 0.00015307437 -3575.2562 0 Loop time of 2.95144 on 1 procs for 1163 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 = -3575.23572495 -3575.25615431 -3575.25615431 Force two-norm initial, final = 17.1325 1.79912e-07 Force max component initial, final = 10.6164 1.61618e-07 Final line search alpha, max atom move = 1 1.61618e-07 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3503 | 2.3503 | 2.3503 | 0.0 | 79.63 Neigh | 0.23477 | 0.23477 | 0.23477 | 0.0 | 7.95 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 3.54 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.04 Other | | 0.2605 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 162 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071096 -3573.4901 -3573.4901 8201.8247 9984.3192 -7552.5274 22173.682 -3573.4901 0 2071100 -3573.5206 -3573.5206 -18982.926 -25896.049 -32186.426 1133.6961 -3573.5206 0 2071200 -3573.605 -3573.605 2.6831334 144.13563 -157.87654 21.790304 -3573.605 0 2071300 -3573.6052 -3573.6052 22.214228 63.252814 69.252245 -65.862376 -3573.6052 0 2071400 -3573.6052 -3573.6052 -9.2326713 -16.939597 10.870745 -21.629162 -3573.6052 0 2071500 -3573.6052 -3573.6052 0.079994166 0.016485075 -0.52899161 0.75248903 -3573.6052 0 2071600 -3573.6052 -3573.6052 -0.49689689 0.27140007 -1.0249289 -0.73716189 -3573.6052 0 2071700 -3573.6052 -3573.6052 -0.037703254 -0.043373916 -0.079169711 0.0094338655 -3573.6052 0 2071800 -3573.6052 -3573.6052 1.4143342e-06 0.00065306292 -0.00058771258 -6.110734e-05 -3573.6052 0 2071900 -3573.6052 -3573.6052 -2.0660711e-06 1.0424435e-06 -8.9517972e-06 1.7111406e-06 -3573.6052 0 2071970 -3573.6052 -3573.6052 -8.8901969e-08 -7.570834e-08 -1.2973025e-07 -6.1267319e-08 -3573.6052 0 Loop time of 2.41465 on 1 procs for 874 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 = -3573.49011864 -3573.60520746 -3573.60520746 Force two-norm initial, final = 27.8778 2.41834e-10 Force max component initial, final = 23.4148 1.37062e-10 Final line search alpha, max atom move = 1 1.37062e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7566 | 1.7566 | 1.7566 | 0.0 | 72.75 Neigh | 0.34752 | 0.34752 | 0.34752 | 0.0 | 14.39 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 4.39 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.2035 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 230 Dangerous builds = 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 : 2071970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071970 -3570.8876 -3570.8876 12571.334 8573.2382 -5705.6984 34846.463 -3570.8876 0 2072000 -3571.1298 -3571.1298 -281.81492 347.33996 -1281.2574 88.472677 -3571.1298 0 2072100 -3571.1505 -3571.1505 -3.0742576 -102.64491 122.03613 -28.613988 -3571.1505 0 2072200 -3571.1509 -3571.1509 -194.20316 -50.850834 -140.17098 -391.58767 -3571.1509 0 2072300 -3571.1509 -3571.1509 -34.278241 -29.979792 -62.290539 -10.564392 -3571.1509 0 2072400 -3571.1509 -3571.1509 -0.072054522 -1.3343635 0.17014547 0.94805448 -3571.1509 0 2072500 -3571.1509 -3571.1509 -0.90167947 -1.3642977 -1.0390507 -0.30168997 -3571.1509 0 2072600 -3571.1509 -3571.1509 -1.0159458 1.0496256 -4.1480308 0.050567747 -3571.1509 0 2072700 -3571.1509 -3571.1509 -0.0053127932 -0.0083622592 -0.017633944 0.010057823 -3571.1509 0 2072800 -3571.1509 -3571.1509 -0.00062548077 -0.0054076517 0.0075650621 -0.0040338528 -3571.1509 0 2072900 -3571.1509 -3571.1509 0.00048214772 0.0010040063 -0.00023177112 0.00067420802 -3571.1509 0 2073000 -3571.1509 -3571.1509 -0.00013362161 -0.00016258939 -0.00012686073 -0.00011141472 -3571.1509 0 2073100 -3571.1509 -3571.1509 8.5096914e-08 5.2976202e-07 -1.7258007e-07 -1.018912e-07 -3571.1509 0 2073200 -3571.1509 -3571.1509 8.8015453e-09 4.853503e-08 -2.872913e-08 6.5987364e-09 -3571.1509 0 2073202 -3571.1509 -3571.1509 -4.0145966e-08 -7.0466554e-08 -1.1949967e-08 -3.8021376e-08 -3571.1509 0 Loop time of 4.34772 on 1 procs for 1232 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 = -3570.88760797 -3571.15093925 -3571.15093925 Force two-norm initial, final = 40.0541 9.63033e-11 Force max component initial, final = 36.8075 7.4465e-11 Final line search alpha, max atom move = 1 7.4465e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1437 | 3.1437 | 3.1437 | 0.0 | 72.31 Neigh | 0.58445 | 0.58445 | 0.58445 | 0.0 | 13.44 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 3.71 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0057416 | 0.0057416 | 0.0057416 | 0.0 | 0.13 Other | | 0.4523 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 280 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073202 -3567.8386 -3567.8386 15429.458 6451.6397 -3859.0714 43695.804 -3567.8386 0 2073300 -3568.2278 -3568.2278 -1375.3955 -252.31478 -2383.3366 -1490.5351 -3568.2278 0 2073400 -3568.2287 -3568.2287 -97.399949 -96.704839 -161.38294 -34.112068 -3568.2287 0 2073500 -3568.2287 -3568.2287 6.7883489 12.899946 7.1268532 0.33824762 -3568.2287 0 2073600 -3568.2287 -3568.2287 -1.4695336 -1.3233603 -2.2255088 -0.8597317 -3568.2287 0 2073700 -3568.2287 -3568.2287 0.34809159 1.9313265 -1.2414633 0.35441154 -3568.2287 0 2073800 -3568.2287 -3568.2287 0.60016814 0.78509431 -1.4095795 2.4249896 -3568.2287 0 2073900 -3568.2287 -3568.2287 0.066622732 0.14536678 0.11610156 -0.06160015 -3568.2287 0 2074000 -3568.2287 -3568.2287 -0.00012682142 -0.00039790376 -0.00067506783 0.00069250733 -3568.2287 0 2074100 -3568.2287 -3568.2287 2.4210102e-08 3.3821278e-06 2.1960435e-06 -5.5055409e-06 -3568.2287 0 2074102 -3568.2287 -3568.2287 3.1351035e-06 2.1535454e-06 4.0044199e-06 3.2473451e-06 -3568.2287 0 Loop time of 3.17558 on 1 procs for 900 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 = -3567.83862162 -3568.22870675 -3568.22870675 Force two-norm initial, final = 48.9484 6.10355e-09 Force max component initial, final = 46.1757 4.23426e-09 Final line search alpha, max atom move = 1 4.23426e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2337 | 2.2337 | 2.2337 | 0.0 | 70.34 Neigh | 0.59978 | 0.59978 | 0.59978 | 0.0 | 18.89 Comm | 0.083486 | 0.083486 | 0.083486 | 0.0 | 2.63 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.03 Other | | 0.2574 | | | 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: 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 = 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 : 2074102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074102 -3564.7146 -3564.7146 16528.441 4113.7006 -2393.6129 47865.234 -3564.7146 0 2074200 -3565.1616 -3565.1616 -217.43683 -291.1551 -315.66626 -45.489128 -3565.1616 0 2074300 -3565.1661 -3565.1661 1.6452517 23.765259 -52.377994 33.54849 -3565.1661 0 2074400 -3565.1662 -3565.1662 -14.54427 -17.106631 -31.219164 4.6929845 -3565.1662 0 2074500 -3565.1663 -3565.1663 -5.2479402 -14.718165 -11.927071 10.901416 -3565.1663 0 2074600 -3565.1663 -3565.1663 54.192247 61.979296 4.6541517 95.943295 -3565.1663 0 2074700 -3565.1663 -3565.1663 1.1049124 0.47068466 1.9416766 0.90237594 -3565.1663 0 2074793 -3565.1663 -3565.1663 -0.20077795 -0.20760189 -0.36517209 -0.029559854 -3565.1663 0 Loop time of 2.08997 on 1 procs for 691 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 = -3564.71457479 -3565.1662579 -3565.1662579 Force two-norm initial, final = 53.0981 0.000503509 Force max component initial, final = 50.61 0.000386353 Final line search alpha, max atom move = 1 0.000386353 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 63.13 Neigh | 0.49032 | 0.49032 | 0.49032 | 0.0 | 23.46 Comm | 0.080129 | 0.080129 | 0.080129 | 0.0 | 3.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.03 Other | | 0.1993 | | | 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: 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 = 325 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 : 2074793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074793 -3561.7653 -3561.7653 16064.605 1771.3856 -1373.468 47795.898 -3561.7653 0 2074800 -3562.0644 -3562.0644 3663.4051 1630.7915 1834.3347 7525.0891 -3562.0644 0 2074900 -3562.2001 -3562.2001 376.40996 430.98988 -339.20829 1037.4483 -3562.2001 0 2075000 -3562.2031 -3562.2031 -8.0735935 -40.249145 -17.485347 33.513712 -3562.2031 0 2075100 -3562.2031 -3562.2031 6.040238 7.4062038 6.8643411 3.850169 -3562.2031 0 2075200 -3562.2032 -3562.2032 54.318088 38.226302 10.7879 113.94006 -3562.2032 0 2075300 -3562.2032 -3562.2032 -0.94071584 -3.3534967 1.2919278 -0.76057856 -3562.2032 0 2075400 -3562.2032 -3562.2032 0.35684325 -1.5733122 1.7523142 0.89152777 -3562.2032 0 2075500 -3562.2032 -3562.2032 -0.0030241061 -0.020826237 -0.024781448 0.036535366 -3562.2032 0 2075600 -3562.2032 -3562.2032 -5.2301765e-05 -0.00010635443 -6.7724731e-05 1.7173863e-05 -3562.2032 0 2075700 -3562.2032 -3562.2032 -1.305125e-06 -1.004027e-06 -2.0934348e-06 -8.1791307e-07 -3562.2032 0 2075794 -3562.2032 -3562.2032 -9.6684276e-08 4.2493573e-08 -3.3446381e-07 1.9174063e-09 -3562.2032 0 Loop time of 2.82514 on 1 procs for 1001 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 = -3561.76533017 -3562.20316096 -3562.20316096 Force two-norm initial, final = 52.8019 3.78735e-10 Force max component initial, final = 50.5689 3.54077e-10 Final line search alpha, max atom move = 1 3.54077e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0336 | 2.0336 | 2.0336 | 0.0 | 71.98 Neigh | 0.49235 | 0.49235 | 0.49235 | 0.0 | 17.43 Comm | 0.087197 | 0.087197 | 0.087197 | 0.0 | 3.09 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.2107 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 306 Dangerous builds = 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 : 2075794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075794 -3559.0888 -3559.0888 14901.209 183.92006 -720.51906 45240.227 -3559.0888 0 2075800 -3559.3497 -3559.3497 -1307.5413 -32.17152 439.4725 -4329.925 -3559.3497 0 2075900 -3559.472 -3559.472 271.93021 -226.21628 755.1017 286.90522 -3559.472 0 2076000 -3559.4747 -3559.4747 34.44563 121.64146 90.067808 -108.37238 -3559.4747 0 2076100 -3559.4752 -3559.4752 -35.567926 78.153693 -217.7827 32.925233 -3559.4752 0 2076200 -3559.4752 -3559.4752 -1.8347542 -1.6860454 -3.335388 -0.48282925 -3559.4752 0 2076300 -3559.4752 -3559.4752 -0.728059 -0.17187989 -1.3648567 -0.64744045 -3559.4752 0 2076400 -3559.4752 -3559.4752 -0.67913359 -0.68219196 -0.96997809 -0.38523072 -3559.4752 0 2076500 -3559.4752 -3559.4752 -0.29560285 -0.29724371 -0.30034425 -0.2892206 -3559.4752 0 2076600 -3559.4752 -3559.4752 0.0025595254 0.0040478844 -0.0019585261 0.0055892177 -3559.4752 0 2076700 -3559.4752 -3559.4752 -0.0058941831 -0.0044743797 -0.00449856 -0.0087096095 -3559.4752 0 2076800 -3559.4752 -3559.4752 -0.00016285143 0.0001027579 -0.00050810159 -8.3210591e-05 -3559.4752 0 2076813 -3559.4752 -3559.4752 0.00069250385 0.00080797834 0.0006831969 0.00058633632 -3559.4752 0 Loop time of 4.2894 on 1 procs for 1019 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 = -3559.08882866 -3559.47519075 -3559.47519075 Force two-norm initial, final = 49.8956 1.69968e-06 Force max component initial, final = 47.8955 8.56025e-07 Final line search alpha, max atom move = 1 8.56025e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0326 | 3.0326 | 3.0326 | 0.0 | 70.70 Neigh | 0.74594 | 0.74594 | 0.74594 | 0.0 | 17.39 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 2.95 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.03 Other | | 0.3827 | | | 8.92 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: 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 = 296 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076813 -3556.7302 -3556.7302 13550.002 -438.68667 -274.40455 41363.098 -3556.7302 0 2076900 -3557.0476 -3557.0476 -1412.6978 -1415.3253 -1680.0256 -1142.7424 -3557.0476 0 2077000 -3557.0498 -3557.0498 -200.41558 54.605028 -872.35683 216.50507 -3557.0498 0 2077100 -3557.0499 -3557.0499 -13.039072 11.066658 -4.5287878 -45.655087 -3557.0499 0 2077200 -3557.0499 -3557.0499 65.618424 109.94798 53.855362 33.051926 -3557.0499 0 2077300 -3557.0499 -3557.0499 1.2609558 1.2323569 1.3232937 1.2272166 -3557.0499 0 2077400 -3557.0499 -3557.0499 0.33883212 -0.0072220859 0.17411738 0.84960107 -3557.0499 0 2077500 -3557.0499 -3557.0499 -0.00044938271 -0.16498592 -0.027149671 0.19078744 -3557.0499 0 2077586 -3557.0499 -3557.0499 -0.073643428 -0.27339054 -0.14302731 0.19548756 -3557.0499 0 Loop time of 3.22441 on 1 procs for 773 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 = -3556.73022283 -3557.04993262 -3557.04993262 Force two-norm initial, final = 45.5722 0.000426894 Force max component initial, final = 43.8178 0.00028981 Final line search alpha, max atom move = 1 0.00028981 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.168 | 2.168 | 2.168 | 0.0 | 67.24 Neigh | 0.66579 | 0.66579 | 0.66579 | 0.0 | 20.65 Comm | 0.1348 | 0.1348 | 0.1348 | 0.0 | 4.18 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.03 Other | | 0.2546 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 320 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 : 2077586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077586 -3554.7016 -3554.7016 11799.075 -1149.4255 43.03988 36503.611 -3554.7016 0 2077600 -3554.9118 -3554.9118 -7927.4264 -6009.2278 -18530.842 757.79104 -3554.9118 0 2077700 -3554.9496 -3554.9496 -20.658364 9.3697395 -108.10395 36.759114 -3554.9496 0 2077800 -3554.9507 -3554.9507 -32.286228 -75.675279 -15.843484 -5.3399209 -3554.9507 0 2077900 -3554.9507 -3554.9507 -2.0397812 4.2560344 -0.82282279 -9.5525553 -3554.9507 0 2078000 -3554.9507 -3554.9507 -16.145573 -13.577431 1.0728356 -35.932123 -3554.9507 0 2078100 -3554.9507 -3554.9507 0.53582008 1.8868486 -2.9712099 2.6918215 -3554.9507 0 2078200 -3554.9507 -3554.9507 0.88904712 3.592254 -0.58867027 -0.33644242 -3554.9507 0 2078300 -3554.9507 -3554.9507 0.0011564838 -0.02960619 0.034512525 -0.0014368833 -3554.9507 0 2078400 -3554.9507 -3554.9507 1.5939508e-06 -2.3079895e-05 2.2035478e-05 5.82627e-06 -3554.9507 0 2078480 -3554.9507 -3554.9507 1.350038e-07 1.1281915e-07 1.231219e-07 1.6907034e-07 -3554.9507 0 Loop time of 3.4576 on 1 procs for 894 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 = -3554.70160663 -3554.95074223 -3554.95074223 Force two-norm initial, final = 40.208 3.39798e-10 Force max component initial, final = 38.6928 1.79208e-10 Final line search alpha, max atom move = 1 1.79208e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4215 | 2.4215 | 2.4215 | 0.0 | 70.03 Neigh | 0.52374 | 0.52374 | 0.52374 | 0.0 | 15.15 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 4.47 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.03 Other | | 0.3564 | | | 10.31 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: 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 = 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 : 2078480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078480 -3552.9881 -3552.9881 9877.7272 -1582.7692 14.057599 31201.893 -3552.9881 0 2078500 -3553.151 -3553.151 -1629.9268 407.95872 -369.00069 -4928.7384 -3553.151 0 2078600 -3553.1712 -3553.1712 -165.0089 -48.725945 -268.90869 -177.39205 -3553.1712 0 2078700 -3553.1722 -3553.1722 -21.3488 75.138774 -168.00124 28.816065 -3553.1722 0 2078800 -3553.1722 -3553.1722 -11.574926 -21.275656 -1.356649 -12.092472 -3553.1722 0 2078900 -3553.1722 -3553.1722 -3.0224526 -2.4242661 -5.8212029 -0.82188872 -3553.1722 0 2079000 -3553.1722 -3553.1722 -2.8013139 -2.005788 -4.3157047 -2.0824491 -3553.1722 0 2079094 -3553.1722 -3553.1722 -0.2630441 -0.36381894 0.13642859 -0.56174194 -3553.1722 0 Loop time of 2.84018 on 1 procs for 614 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 = -3552.98811733 -3553.17224872 -3553.17224872 Force two-norm initial, final = 34.3859 0.000841811 Force max component initial, final = 33.0907 0.000595746 Final line search alpha, max atom move = 1 0.000595746 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8562 | 1.8562 | 1.8562 | 0.0 | 65.35 Neigh | 0.63672 | 0.63672 | 0.63672 | 0.0 | 22.42 Comm | 0.098736 | 0.098736 | 0.098736 | 0.0 | 3.48 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0099988 | 0.0099988 | 0.0099988 | 0.0 | 0.35 Other | | 0.2384 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 244 Dangerous builds = 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 : 2079094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079094 -3551.57 -3551.57 8157.8764 -1635.2506 72.032589 26036.847 -3551.57 0 2079100 -3551.6544 -3551.6544 -981.36181 -564.61376 503.77014 -2883.2418 -3551.6544 0 2079200 -3551.6986 -3551.6986 -491.89926 -116.75821 -1729.0982 370.15861 -3551.6986 0 2079300 -3551.6995 -3551.6995 37.600862 -25.091092 -43.7191 181.61278 -3551.6995 0 2079400 -3551.6996 -3551.6996 -7.1627984 4.2772706 -25.768822 0.0031557488 -3551.6996 0 2079500 -3551.6996 -3551.6996 -2.8311913 -5.0937623 1.5700344 -4.969846 -3551.6996 0 2079600 -3551.6996 -3551.6996 0.93276616 -2.9028007 1.1959606 4.5051386 -3551.6996 0 2079700 -3551.6996 -3551.6996 -0.015115243 0.16503526 -0.14697757 -0.063403418 -3551.6996 0 2079800 -3551.6996 -3551.6996 0.00033471039 -0.0081079159 0.010056889 -0.00094484203 -3551.6996 0 2079900 -3551.6996 -3551.6996 -2.1970985e-05 8.1480364e-05 0.00041041825 -0.00055781157 -3551.6996 0 2079919 -3551.6996 -3551.6996 -0.00032221879 0.00015626516 0.00076494836 -0.0018878699 -3551.6996 0 Loop time of 3.76075 on 1 procs for 825 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 = -3551.57003984 -3551.69956687 -3551.69956687 Force two-norm initial, final = 28.702 2.18818e-06 Force max component initial, final = 27.6258 2.00309e-06 Final line search alpha, max atom move = 1 2.00309e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5011 | 2.5011 | 2.5011 | 0.0 | 66.50 Neigh | 0.7704 | 0.7704 | 0.7704 | 0.0 | 20.49 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 3.73 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.03 Other | | 0.3478 | | | 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: 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 = 316 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 : 2079919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079919 -3550.4322 -3550.4322 6359.8083 -1786.5294 -42.405083 20908.36 -3550.4322 0 2080000 -3550.5148 -3550.5148 -216.68458 -299.03586 -456.82852 105.81062 -3550.5148 0 2080100 -3550.517 -3550.517 12.305401 9.2836174 15.593773 12.038812 -3550.517 0 2080200 -3550.517 -3550.517 35.852667 21.492447 52.181836 33.883718 -3550.517 0 2080300 -3550.517 -3550.517 -7.3032357 -8.2745254 -10.02504 -3.6101418 -3550.517 0 2080400 -3550.517 -3550.517 -0.54694487 -0.60794982 -1.0121839 -0.02070095 -3550.517 0 2080500 -3550.517 -3550.517 0.61035267 0.11352096 0.66760483 1.0499322 -3550.517 0 2080574 -3550.517 -3550.517 0.41922027 0.30686887 0.45392234 0.49686959 -3550.517 0 Loop time of 2.9033 on 1 procs for 655 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 = -3550.43215309 -3550.5170221 -3550.5170221 Force two-norm initial, final = 23.0822 0.000991345 Force max component initial, final = 22.1931 0.000527402 Final line search alpha, max atom move = 1 0.000527402 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0771 | 2.0771 | 2.0771 | 0.0 | 71.54 Neigh | 0.43201 | 0.43201 | 0.43201 | 0.0 | 14.88 Comm | 0.10428 | 0.10428 | 0.10428 | 0.0 | 3.59 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.012626 | 0.012626 | 0.012626 | 0.0 | 0.43 Other | | 0.2771 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2080574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080574 -3549.5582 -3549.5582 4927.4446 -1322.8647 -23.026974 16128.225 -3549.5582 0 2080600 -3549.6036 -3549.6036 402.92945 236.84219 783.80809 188.13808 -3549.6036 0 2080700 -3549.6091 -3549.6091 -176.1862 60.686791 -460.29205 -128.95332 -3549.6091 0 2080800 -3549.6092 -3549.6092 2.7124872 -15.061355 8.6004067 14.59841 -3549.6092 0 2080900 -3549.6092 -3549.6092 2.9252405 30.514561 -5.5902327 -16.148606 -3549.6092 0 2081000 -3549.6092 -3549.6092 -0.13217703 -3.3409249 0.57846613 2.3659277 -3549.6092 0 2081100 -3549.6092 -3549.6092 -4.8566144 -7.5214294 -3.3021779 -3.7462358 -3549.6092 0 2081200 -3549.6092 -3549.6092 -0.11527954 -0.009662042 -0.29359093 -0.042585644 -3549.6092 0 2081250 -3549.6092 -3549.6092 -0.047288867 0.0326423 -0.030680193 -0.14382871 -3549.6092 0 Loop time of 3.154 on 1 procs for 676 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3549.55819705 -3549.60921736 -3549.60921736 Force two-norm initial, final = 17.7932 0.000219121 Force max component initial, final = 17.1248 0.000152717 Final line search alpha, max atom move = 1 0.000152717 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0426 | 2.0426 | 2.0426 | 0.0 | 64.76 Neigh | 0.70451 | 0.70451 | 0.70451 | 0.0 | 22.34 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 4.57 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.03 Other | | 0.2616 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 268 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 : 2081250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081250 -3548.9345 -3548.9345 3527.0197 -956.84656 134.50611 11403.399 -3548.9345 0 2081300 -3548.9594 -3548.9594 837.16673 1106.0422 447.28806 958.16991 -3548.9594 0 2081400 -3548.9608 -3548.9608 37.61826 -62.554797 116.99699 58.412588 -3548.9608 0 2081500 -3548.9608 -3548.9608 1.4251059 -33.023939 -5.8972543 43.196511 -3548.9608 0 2081600 -3548.9608 -3548.9608 -0.28137165 0.23417524 0.072189298 -1.1504795 -3548.9608 0 2081700 -3548.9608 -3548.9608 0.25951104 0.80134203 -0.14911119 0.12630229 -3548.9608 0 2081800 -3548.9608 -3548.9608 -0.0031077625 0.038474044 -0.05797047 0.010173138 -3548.9608 0 2081827 -3548.9608 -3548.9608 -0.0082970835 -0.045477418 0.02952112 -0.0089349524 -3548.9608 0 Loop time of 2.52973 on 1 procs for 577 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.93450704 -3548.9607719 -3548.9607719 Force two-norm initial, final = 12.5861 6.07135e-05 Force max component initial, final = 12.1111 4.83095e-05 Final line search alpha, max atom move = 1 4.83095e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7141 | 1.7141 | 1.7141 | 0.0 | 67.76 Neigh | 0.53264 | 0.53264 | 0.53264 | 0.0 | 21.06 Comm | 0.068651 | 0.068651 | 0.068651 | 0.0 | 2.71 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.03 Other | | 0.2134 | | | 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: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 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 : 2081827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081827 -3548.5558 -3548.5558 2000.6775 -759.59231 23.215711 6738.4091 -3548.5558 0 2081900 -3548.5652 -3548.5652 35.203404 56.178108 -4.5208298 53.952932 -3548.5652 0 2082000 -3548.5654 -3548.5654 3.8679658 -7.6515906 12.521006 6.7344819 -3548.5654 0 2082100 -3548.5654 -3548.5654 -2.948167 -3.4272668 -2.7431184 -2.6741157 -3548.5654 0 2082200 -3548.5654 -3548.5654 1.0158171 1.2168415 0.3851389 1.445471 -3548.5654 0 2082300 -3548.5654 -3548.5654 0.40478273 2.25982 0.99895512 -2.0444269 -3548.5654 0 2082400 -3548.5654 -3548.5654 0.049246736 0.24764241 -0.077359549 -0.022542653 -3548.5654 0 2082500 -3548.5654 -3548.5654 0.023950775 0.044517547 0.022327706 0.0050070731 -3548.5654 0 2082600 -3548.5654 -3548.5654 0.00027158515 0.00029084015 0.00020764708 0.00031626821 -3548.5654 0 2082700 -3548.5654 -3548.5654 -7.6332919e-08 8.391142e-08 -2.5823741e-07 -5.467277e-08 -3548.5654 0 2082800 -3548.5654 -3548.5654 -3.7126531e-07 -1.4821115e-06 1.1844734e-06 -8.1615781e-07 -3548.5654 0 2082803 -3548.5654 -3548.5654 3.5517418e-07 9.3743739e-07 -7.3023031e-07 8.5831548e-07 -3548.5654 0 Loop time of 4.00807 on 1 procs for 976 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 = -3548.55580125 -3548.56542583 -3548.56542583 Force two-norm initial, final = 7.46889 1.59917e-09 Force max component initial, final = 7.15795 9.95922e-10 Final line search alpha, max atom move = 1 9.95922e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9546 | 2.9546 | 2.9546 | 0.0 | 73.72 Neigh | 0.52227 | 0.52227 | 0.52227 | 0.0 | 13.03 Comm | 0.1422 | 0.1422 | 0.1422 | 0.0 | 3.55 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.03 Other | | 0.3874 | | | 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: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 164 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 : 2082803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082803 -3548.4116 -3548.4116 921.97532 0.99772361 30.842633 2734.0856 -3548.4116 0 2082900 -3548.413 -3548.413 -19.44976 -40.734881 -36.183267 18.56887 -3548.413 0 2083000 -3548.4131 -3548.4131 -1.5802313 -1.3710026 1.8142232 -5.1839145 -3548.4131 0 2083100 -3548.4131 -3548.4131 -0.33537066 2.2387187 1.2920981 -4.5369288 -3548.4131 0 2083200 -3548.4131 -3548.4131 0.49190784 0.079195052 1.2439537 0.15257483 -3548.4131 0 2083300 -3548.4131 -3548.4131 0.84070638 0.080377127 1.563015 0.878727 -3548.4131 0 2083400 -3548.4131 -3548.4131 0.48233454 0.55013994 0.66012734 0.23673633 -3548.4131 0 2083500 -3548.4131 -3548.4131 0.28212143 0.82325595 0.22365457 -0.20054624 -3548.4131 0 2083600 -3548.4131 -3548.4131 -0.010811023 -0.0063819619 -0.00079062402 -0.025260482 -3548.4131 0 2083700 -3548.4131 -3548.4131 -0.00036900937 -0.0014566356 -2.700498e-05 0.00037661248 -3548.4131 0 2083800 -3548.4131 -3548.4131 -0.0020474527 -0.0015714674 -0.0024050214 -0.0021658695 -3548.4131 0 2083900 -3548.4131 -3548.4131 -9.0268324e-06 0.00013812575 -0.00015494394 -1.0262304e-05 -3548.4131 0 2083989 -3548.4131 -3548.4131 -4.1186059e-07 -5.4445367e-07 -4.0292327e-07 -2.8820483e-07 -3548.4131 0 Loop time of 4.43442 on 1 procs for 1186 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 = -3548.41155439 -3548.41305517 -3548.41305517 Force two-norm initial, final = 3.00205 8.1628e-10 Force max component initial, final = 2.90463 5.78442e-10 Final line search alpha, max atom move = 1 5.78442e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4712 | 3.4712 | 3.4712 | 0.0 | 78.28 Neigh | 0.36281 | 0.36281 | 0.36281 | 0.0 | 8.18 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 3.48 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.03 Other | | 0.4445 | | | 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: 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 = 142 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 : 2083989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083989 -3548.5012 -3548.5012 -578.77703 31.803731 -151.9103 -1616.2245 -3548.5012 0 2084000 -3548.5016 -3548.5016 -61.999261 -94.057035 -63.022282 -28.918467 -3548.5016 0 2084100 -3548.5017 -3548.5017 1.040783 3.4775662 2.781726 -3.1369431 -3548.5017 0 2084200 -3548.5017 -3548.5017 -0.72512864 -1.2483346 -0.089669478 -0.83738179 -3548.5017 0 2084300 -3548.5017 -3548.5017 -0.16719038 -0.64223614 0.5352296 -0.39456458 -3548.5017 0 2084317 -3548.5017 -3548.5017 0.0025256996 -0.33418934 -0.34007328 0.68183972 -3548.5017 0 Loop time of 1.47007 on 1 procs for 328 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 = -3548.50121072 -3548.50173623 -3548.50173623 Force two-norm initial, final = 1.78059 0.000994824 Force max component initial, final = 1.71712 0.000724403 Final line search alpha, max atom move = 1 0.000724403 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98484 | 0.98484 | 0.98484 | 0.0 | 66.99 Neigh | 0.28041 | 0.28041 | 0.28041 | 0.0 | 19.07 Comm | 0.061621 | 0.061621 | 0.061621 | 0.0 | 4.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.03 Other | | 0.1427 | | | 9.70 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: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2084317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084317 -3548.826 -3548.826 -1833.3575 457.09535 -250.54525 -5706.6226 -3548.826 0 2084400 -3548.8327 -3548.8327 -7.7803149 11.485323 -136.41684 101.59057 -3548.8327 0 2084500 -3548.8329 -3548.8329 -13.093026 -24.050188 -0.26562744 -14.963261 -3548.8329 0 2084600 -3548.8329 -3548.8329 2.0671894 0.52764231 1.6175266 4.0563994 -3548.8329 0 2084700 -3548.8329 -3548.8329 -2.243171 3.4719252 2.0918498 -12.293288 -3548.8329 0 2084800 -3548.8329 -3548.8329 -0.21637314 -0.72383748 0.79376961 -0.71905154 -3548.8329 0 2084900 -3548.8329 -3548.8329 -0.18532454 -1.6389046 0.30084446 0.78208648 -3548.8329 0 2085000 -3548.8329 -3548.8329 0.50760317 0.89349111 0.31842626 0.31089215 -3548.8329 0 2085100 -3548.8329 -3548.8329 -0.84660847 -0.62715832 -1.1751363 -0.73753084 -3548.8329 0 2085200 -3548.8329 -3548.8329 0.060241414 0.049025702 0.073575088 0.058123451 -3548.8329 0 2085300 -3548.8329 -3548.8329 -0.0056405502 -0.027230089 0.0047331402 0.0055752983 -3548.8329 0 2085400 -3548.8329 -3548.8329 -0.00013064843 0.0020420272 -0.0021250656 -0.00030890692 -3548.8329 0 2085442 -3548.8329 -3548.8329 6.4315067e-05 6.3251417e-05 9.9033459e-05 3.0660326e-05 -3548.8329 0 Loop time of 3.83996 on 1 procs for 1125 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 = -3548.82601011 -3548.83289324 -3548.83289324 Force two-norm initial, final = 6.29459 1.42327e-06 Force max component initial, final = 6.0627 3.50267e-07 Final line search alpha, max atom move = 1 3.50267e-07 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7526 | 2.7526 | 2.7526 | 0.0 | 71.68 Neigh | 0.52158 | 0.52158 | 0.52158 | 0.0 | 13.58 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 3.75 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.04 Other | | 0.4202 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 224 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085442 -3549.3939 -3549.3939 -2887.8063 819.50854 -62.96179 -9419.9658 -3549.3939 0 2085500 -3549.4131 -3549.4131 -154.32559 -312.55616 -245.26759 94.846987 -3549.4131 0 2085600 -3549.4139 -3549.4139 -42.072368 -83.857641 -37.775971 -4.5834923 -3549.4139 0 2085700 -3549.4139 -3549.4139 39.998167 -6.0021735 82.218241 43.778435 -3549.4139 0 2085800 -3549.4139 -3549.4139 5.4523836 2.839728 6.5447907 6.9726321 -3549.4139 0 2085900 -3549.4139 -3549.4139 -0.082306713 -0.015232157 -0.076047825 -0.15564016 -3549.4139 0 2086000 -3549.4139 -3549.4139 6.8238402e-05 -0.11584003 0.24089705 -0.12485231 -3549.4139 0 2086100 -3549.4139 -3549.4139 7.902176e-05 -0.00026710845 -0.0025110049 0.0030151786 -3549.4139 0 2086200 -3549.4139 -3549.4139 -8.1565617e-05 -0.00010476072 -1.1565848e-05 -0.00012837028 -3549.4139 0 2086267 -3549.4139 -3549.4139 -4.4862947e-08 4.8821097e-08 -6.4012896e-08 -1.1939704e-07 -3549.4139 0 Loop time of 1.97616 on 1 procs for 825 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 = -3549.39394972 -3549.41391727 -3549.41391727 Force two-norm initial, final = 10.4098 1.84443e-10 Force max component initial, final = 10.0067 1.26833e-10 Final line search alpha, max atom move = 1 1.26833e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 69.54 Neigh | 0.33312 | 0.33312 | 0.33312 | 0.0 | 16.86 Comm | 0.074281 | 0.074281 | 0.074281 | 0.0 | 3.76 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.04 Other | | 0.1935 | | | 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: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086267 -3550.2117 -3550.2117 -4206.7423 1059.1081 -77.520117 -13601.815 -3550.2117 0 2086300 -3550.249 -3550.249 1847.8621 2503.2201 1342.8062 1697.56 -3550.249 0 2086400 -3550.2527 -3550.2527 51.653352 63.130537 119.91077 -28.081255 -3550.2527 0 2086500 -3550.2528 -3550.2528 16.403705 28.95203 23.20975 -2.9506651 -3550.2528 0 2086600 -3550.2528 -3550.2528 0.55585741 0.79262498 0.32505111 0.54989615 -3550.2528 0 2086700 -3550.2528 -3550.2528 -1.6730755 -3.3059677 1.797678 -3.5109369 -3550.2528 0 2086800 -3550.2528 -3550.2528 0.40977045 1.5477224 -0.69777189 0.37936083 -3550.2528 0 2086900 -3550.2528 -3550.2528 0.044933412 0.02062108 0.044552667 0.06962649 -3550.2528 0 2086972 -3550.2528 -3550.2528 0.00078328718 -0.00019406775 0.0015483951 0.00099553414 -3550.2528 0 Loop time of 2.13271 on 1 procs for 705 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 = -3550.21166751 -3550.25280581 -3550.25280581 Force two-norm initial, final = 14.999 2.90298e-05 Force max component initial, final = 14.4467 8.99189e-06 Final line search alpha, max atom move = 1 8.99189e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 72.96 Neigh | 0.28975 | 0.28975 | 0.28975 | 0.0 | 13.59 Comm | 0.081529 | 0.081529 | 0.081529 | 0.0 | 3.82 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.2045 | | | 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: 59450 ave 59450 max 59450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59450 Ave neighs/atom = 512.5 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 : 2086972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086972 -3551.2914 -3551.2914 -5395.747 1290.759 21.476277 -17499.476 -3551.2914 0 2087000 -3551.3553 -3551.3553 -232.88983 1623.9162 -2141.8128 -180.77282 -3551.3553 0 2087100 -3551.3607 -3551.3607 -104.21798 -206.01536 -112.61437 5.9757819 -3551.3607 0 2087200 -3551.3609 -3551.3609 -5.9533547 -4.3634877 -2.5136772 -10.982899 -3551.3609 0 2087300 -3551.3609 -3551.3609 1.8055473 18.469623 17.371495 -30.424476 -3551.3609 0 2087400 -3551.3609 -3551.3609 -4.3951134 -6.6368104 -0.3208627 -6.2276671 -3551.3609 0 2087500 -3551.3609 -3551.3609 -0.03164193 1.1671598 0.80726065 -2.0693462 -3551.3609 0 2087600 -3551.3609 -3551.3609 0.20426781 0.019240519 0.22506803 0.36849488 -3551.3609 0 2087700 -3551.3609 -3551.3609 0.022349231 -0.02731808 0.017530681 0.076835093 -3551.3609 0 2087800 -3551.3609 -3551.3609 0.0022360745 -0.0030596241 0.00023000074 0.0095378468 -3551.3609 0 2087900 -3551.3609 -3551.3609 3.1838745e-05 -0.00023205591 0.00030214512 2.5427032e-05 -3551.3609 0 2088000 -3551.3609 -3551.3609 1.1597103e-06 2.7502292e-06 3.2698845e-06 -2.5409828e-06 -3551.3609 0 2088081 -3551.3609 -3551.3609 -4.7228137e-08 -3.1959162e-07 -2.7518586e-09 1.8065907e-07 -3551.3609 0 Loop time of 2.36069 on 1 procs for 1109 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 = -3551.29139126 -3551.36094582 -3551.36094582 Force two-norm initial, final = 19.2942 3.9434e-10 Force max component initial, final = 18.582 3.39249e-10 Final line search alpha, max atom move = 1 3.39249e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7412 | 1.7412 | 1.7412 | 0.0 | 73.76 Neigh | 0.31124 | 0.31124 | 0.31124 | 0.0 | 13.18 Comm | 0.092905 | 0.092905 | 0.092905 | 0.0 | 3.94 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Other | | 0.214 | | | 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: 59450 ave 59450 max 59450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59450 Ave neighs/atom = 512.5 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 : 2088081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088081 -3552.6482 -3552.6482 -6597.6014 1488.0824 15.587088 -21296.474 -3552.6482 0 2088100 -3552.7374 -3552.7374 -21.785526 295.7941 206.49562 -567.6463 -3552.7374 0 2088200 -3552.7534 -3552.7534 -11.236744 -37.733613 -71.291461 75.314843 -3552.7534 0 2088300 -3552.7538 -3552.7538 76.055204 27.139421 380.83183 -179.80563 -3552.7538 0 2088400 -3552.7539 -3552.7539 -5.5926242 -6.3764404 -5.3572037 -5.0442285 -3552.7539 0 2088500 -3552.7539 -3552.7539 -2.6111349 -2.8975488 -2.0423732 -2.8934825 -3552.7539 0 2088600 -3552.7539 -3552.7539 3.4320971 7.2819627 7.8361218 -4.8217934 -3552.7539 0 2088700 -3552.7539 -3552.7539 -0.16346179 -0.36680439 0.41757377 -0.54115474 -3552.7539 0 2088800 -3552.7539 -3552.7539 0.12090235 -0.10480899 0.47279742 -0.0052813797 -3552.7539 0 2088900 -3552.7539 -3552.7539 0.013385306 0.010806612 0.0066328153 0.022716491 -3552.7539 0 2089000 -3552.7539 -3552.7539 -0.0019423514 -0.013842025 -0.0030078952 0.011022866 -3552.7539 0 2089100 -3552.7539 -3552.7539 -0.015087523 -0.0015481413 -0.012179066 -0.031535361 -3552.7539 0 2089200 -3552.7539 -3552.7539 0.0022174098 0.0038115759 0.0025230266 0.00031762692 -3552.7539 0 2089300 -3552.7539 -3552.7539 0.00037938905 0.0012248866 0.0013865447 -0.0014732641 -3552.7539 0 2089400 -3552.7539 -3552.7539 -1.2722773e-05 0.00023043844 0.00045317691 -0.00072178367 -3552.7539 0 2089500 -3552.7539 -3552.7539 -1.1682378e-05 -4.1335097e-05 1.9963151e-05 -1.3675189e-05 -3552.7539 0 2089554 -3552.7539 -3552.7539 -6.2895171e-08 3.191469e-08 1.0112834e-07 -3.2172854e-07 -3552.7539 0 Loop time of 3.17176 on 1 procs for 1473 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 = -3552.64819526 -3552.75387365 -3552.75387365 Force two-norm initial, final = 23.4835 4.90327e-10 Force max component initial, final = 22.607 3.41525e-10 Final line search alpha, max atom move = 1 3.41525e-10 Iterations, force evaluations = 1473 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4577 | 2.4577 | 2.4577 | 0.0 | 77.49 Neigh | 0.29324 | 0.29324 | 0.29324 | 0.0 | 9.25 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 3.39 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.05 Other | | 0.3115 | | | 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: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 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 : 2089554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089554 -3554.3002 -3554.3002 -7868.5691 1440.329 45.015666 -25091.052 -3554.3002 0 2089600 -3554.4428 -3554.4428 -182.57193 574.9959 161.72663 -1284.4383 -3554.4428 0 2089700 -3554.4501 -3554.4501 -98.731314 -59.163753 56.038263 -293.06845 -3554.4501 0 2089800 -3554.4501 -3554.4501 -24.613633 -41.489912 -107.31752 74.966535 -3554.4501 0 2089900 -3554.4502 -3554.4502 -22.743223 -42.95104 -32.583578 7.3049477 -3554.4502 0 2090000 -3554.4502 -3554.4502 6.5875135 -4.8065451 18.598559 5.9705263 -3554.4502 0 2090100 -3554.4502 -3554.4502 -0.57645699 -1.0724752 0.10756105 -0.76445685 -3554.4502 0 2090200 -3554.4502 -3554.4502 -0.14747561 -0.18299253 0.041386501 -0.3008208 -3554.4502 0 2090300 -3554.4502 -3554.4502 -0.075962317 -0.096219164 -0.055875915 -0.075791871 -3554.4502 0 2090400 -3554.4502 -3554.4502 -4.5702692e-06 -0.0019401431 0.0019894698 -6.3037486e-05 -3554.4502 0 2090500 -3554.4502 -3554.4502 9.6521092e-07 1.1573331e-05 7.645111e-06 -1.6322809e-05 -3554.4502 0 2090599 -3554.4502 -3554.4502 1.8951067e-07 -1.8475275e-07 5.4205401e-07 2.1123076e-07 -3554.4502 0 Loop time of 2.4174 on 1 procs for 1045 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 = -3554.30020062 -3554.45016049 -3554.45016049 Force two-norm initial, final = 27.6538 6.57396e-10 Force max component initial, final = 26.625 5.74966e-10 Final line search alpha, max atom move = 1 5.74966e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6993 | 1.6993 | 1.6993 | 0.0 | 70.30 Neigh | 0.41041 | 0.41041 | 0.41041 | 0.0 | 16.98 Comm | 0.091837 | 0.091837 | 0.091837 | 0.0 | 3.80 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.05 Other | | 0.2145 | | | 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: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 316 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 : 2090599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090599 -3556.2605 -3556.2605 -9240.2387 1067.2246 23.860634 -28811.801 -3556.2605 0 2090600 -3556.2697 -3556.2697 4414.2952 6546.4132 6036.9236 659.54891 -3556.2697 0 2090700 -3556.4606 -3556.4606 -425.75942 -438.00427 364.40051 -1203.6745 -3556.4606 0 2090800 -3556.4624 -3556.4624 -22.553601 -31.794556 -24.488474 -11.377774 -3556.4624 0 2090900 -3556.4625 -3556.4625 7.354073 0.25781876 34.801864 -12.997464 -3556.4625 0 2091000 -3556.4625 -3556.4625 -1.4599086 -6.1667824 -8.3005191 10.087576 -3556.4625 0 2091100 -3556.4625 -3556.4625 0.027936963 3.3731969 -0.68290312 -2.6064829 -3556.4625 0 2091200 -3556.4625 -3556.4625 0.69020086 0.70913485 0.52840206 0.83306567 -3556.4625 0 2091224 -3556.4625 -3556.4625 -0.0048660602 -0.035659661 -0.040479594 0.061541075 -3556.4625 0 Loop time of 1.48209 on 1 procs for 625 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 = -3556.26054851 -3556.46251956 -3556.46251956 Force two-norm initial, final = 31.7321 0.000126554 Force max component initial, final = 30.5597 6.52749e-05 Final line search alpha, max atom move = 1 6.52749e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94934 | 0.94934 | 0.94934 | 0.0 | 64.05 Neigh | 0.32634 | 0.32634 | 0.32634 | 0.0 | 22.02 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 3.58 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.1525 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 284 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 : 2091224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091224 -3558.5393 -3558.5393 -10604.457 574.46522 93.586047 -32481.422 -3558.5393 0 2091300 -3558.7956 -3558.7956 802.56997 881.97311 -34.902797 1560.6396 -3558.7956 0 2091400 -3558.799 -3558.799 -0.69304736 -0.84765625 -13.842448 12.610962 -3558.799 0 2091500 -3558.799 -3558.799 34.732553 67.0972 42.156404 -5.0559441 -3558.799 0 2091600 -3558.799 -3558.799 6.0797053 11.639642 15.485169 -8.8856954 -3558.799 0 2091700 -3558.799 -3558.799 0.54799076 1.0962403 -0.47404804 1.02178 -3558.799 0 2091800 -3558.799 -3558.799 -0.5840039 0.35718183 -1.0351311 -1.0740624 -3558.799 0 2091900 -3558.799 -3558.799 -0.041110466 -0.038088867 -0.11957608 0.034333549 -3558.799 0 2092000 -3558.799 -3558.799 7.7982105e-05 0.00036408892 -9.8546678e-05 -3.1595927e-05 -3558.799 0 2092100 -3558.799 -3558.799 1.3968615e-07 1.7829617e-05 6.5978496e-06 -2.4008408e-05 -3558.799 0 2092187 -3558.799 -3558.799 6.787591e-07 9.6565925e-07 9.9069452e-07 7.9923525e-08 -3558.799 0 Loop time of 2.70873 on 1 procs for 963 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 = -3558.5392607 -3558.79902392 -3558.79902392 Force two-norm initial, final = 35.7503 1.48781e-09 Force max component initial, final = 34.4343 1.04972e-09 Final line search alpha, max atom move = 1 1.04972e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.993 | 1.993 | 1.993 | 0.0 | 73.58 Neigh | 0.35188 | 0.35188 | 0.35188 | 0.0 | 12.99 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 4.76 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.04 Other | | 0.2336 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 260 Dangerous builds = 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 : 2092187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092187 -3561.1298 -3561.1298 -11699.19 -254.12627 329.68939 -35173.132 -3561.1298 0 2092200 -3561.3804 -3561.3804 -1347.7079 737.35809 -1740.7802 -3039.7017 -3561.3804 0 2092300 -3561.4406 -3561.4406 -191.4471 -273.52035 -220.75552 -80.065442 -3561.4406 0 2092400 -3561.4452 -3561.4452 -111.80182 -138.43269 -132.87043 -64.102332 -3561.4452 0 2092500 -3561.4453 -3561.4453 -33.038451 -76.452256 -33.677135 11.014037 -3561.4453 0 2092600 -3561.4453 -3561.4453 -2.1762993 -3.6379522 -1.4104868 -1.4804589 -3561.4453 0 2092700 -3561.4453 -3561.4453 -0.48924442 -1.000748 -0.68675615 0.21977093 -3561.4453 0 2092800 -3561.4453 -3561.4453 -0.2590462 -0.13523952 0.16286202 -0.80476109 -3561.4453 0 2092900 -3561.4453 -3561.4453 -0.046773495 -0.13919745 -0.12911183 0.1279888 -3561.4453 0 2093000 -3561.4453 -3561.4453 -0.0019565764 -0.0002540625 0.01086261 -0.016478277 -3561.4453 0 2093100 -3561.4453 -3561.4453 -9.0497468e-06 -0.00030978066 0.00029488958 -1.2258165e-05 -3561.4453 0 2093200 -3561.4453 -3561.4453 -4.6433008e-06 3.9185739e-05 -1.2251103e-05 -4.0864539e-05 -3561.4453 0 2093289 -3561.4453 -3561.4453 -9.5462573e-07 -1.2688354e-06 -2.3303587e-07 -1.3620059e-06 -3561.4453 0 Loop time of 2.45689 on 1 procs for 1102 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 = -3561.12983342 -3561.44527542 -3561.44527542 Force two-norm initial, final = 38.7475 2.13457e-09 Force max component initial, final = 37.2665 1.44312e-09 Final line search alpha, max atom move = 1 1.44312e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8011 | 1.8011 | 1.8011 | 0.0 | 73.31 Neigh | 0.3476 | 0.3476 | 0.3476 | 0.0 | 14.15 Comm | 0.087579 | 0.087579 | 0.087579 | 0.0 | 3.56 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.04 Other | | 0.2192 | | | 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: 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 = 248 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 : 2093289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093289 -3563.9889 -3563.9889 -12468.11 -1166.4725 860.18191 -37098.038 -3563.9889 0 2093300 -3564.2744 -3564.2744 766.88916 454.44609 -2645.2875 4491.5089 -3564.2744 0 2093400 -3564.3488 -3564.3488 217.75358 263.40354 216.14283 173.71437 -3564.3488 0 2093500 -3564.3492 -3564.3492 1.6198281 3.888642 -7.1651456 8.1359877 -3564.3492 0 2093600 -3564.3493 -3564.3493 13.827484 -34.522654 64.47193 11.533177 -3564.3493 0 2093700 -3564.3493 -3564.3493 -5.8581659 -7.8772044 -11.250565 1.5532715 -3564.3493 0 2093800 -3564.3493 -3564.3493 0.78052354 -0.034625369 -1.0329602 3.4091562 -3564.3493 0 2093900 -3564.3493 -3564.3493 0.33084048 0.77780948 0.71710206 -0.50239011 -3564.3493 0 2094000 -3564.3493 -3564.3493 -0.2390892 -0.075570617 -0.36396517 -0.27773183 -3564.3493 0 2094100 -3564.3493 -3564.3493 5.3049576e-05 0.0001891668 -0.00018589049 0.00015587242 -3564.3493 0 2094200 -3564.3493 -3564.3493 8.8038421e-07 5.3535743e-07 3.7114576e-06 -1.6056624e-06 -3564.3493 0 2094300 -3564.3493 -3564.3493 5.7815841e-08 -3.1896182e-08 -2.1950899e-07 4.2485269e-07 -3564.3493 0 2094311 -3564.3493 -3564.3493 -5.0748596e-08 -9.3690833e-08 1.7931369e-08 -7.6486326e-08 -3564.3493 0 Loop time of 2.38216 on 1 procs for 1022 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 = -3563.98892534 -3564.34931995 -3564.34931995 Force two-norm initial, final = 40.9247 1.35458e-10 Force max component initial, final = 39.2817 9.9131e-11 Final line search alpha, max atom move = 1 9.9131e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 67.59 Neigh | 0.48906 | 0.48906 | 0.48906 | 0.0 | 20.53 Comm | 0.08877 | 0.08877 | 0.08877 | 0.0 | 3.73 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.04 Other | | 0.193 | | | 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: 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 = 334 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 : 2094311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094311 -3567.0129 -3567.0129 -12878.131 -2614.0243 1567.6563 -37588.024 -3567.0129 0 2094400 -3567.3871 -3567.3871 1613.3643 5410.5364 972.54031 -1542.9839 -3567.3871 0 2094500 -3567.3919 -3567.3919 -32.454253 -36.48018 -113.04079 52.158213 -3567.3919 0 2094600 -3567.392 -3567.392 -12.30203 -14.518762 -63.734725 41.347397 -3567.392 0 2094700 -3567.392 -3567.392 -1.1283414 15.219439 -13.495368 -5.1090955 -3567.392 0 2094800 -3567.392 -3567.392 -1.8068228 1.1331261 -3.7888734 -2.7647212 -3567.392 0 2094900 -3567.392 -3567.392 -0.15474762 -1.5127283 1.7369778 -0.68849241 -3567.392 0 2095000 -3567.392 -3567.392 -0.063342772 -0.68180865 -0.37599832 0.86777865 -3567.392 0 2095100 -3567.392 -3567.392 0.77890746 -0.47073954 0.34921356 2.4582484 -3567.392 0 2095200 -3567.392 -3567.392 -0.0049401659 -0.052874198 0.089400315 -0.051346615 -3567.392 0 2095300 -3567.392 -3567.392 -0.05291346 -0.12216562 -0.039543497 0.0029687412 -3567.392 0 2095400 -3567.392 -3567.392 -0.00094593998 -0.0015642263 -0.0013467238 7.3130104e-05 -3567.392 0 2095500 -3567.392 -3567.392 1.2194491e-07 -1.4444198e-06 1.7174526e-06 9.2801948e-08 -3567.392 0 2095579 -3567.392 -3567.392 -3.9283664e-07 -3.6287625e-07 -3.9757497e-07 -4.1805871e-07 -3567.392 0 Loop time of 3.00134 on 1 procs for 1268 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 = -3567.01294825 -3567.39204487 -3567.39204487 Force two-norm initial, final = 41.5931 7.35657e-10 Force max component initial, final = 39.7752 4.42426e-10 Final line search alpha, max atom move = 1 4.42426e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.1862 | 2.1862 | 0.0 | 72.84 Neigh | 0.41736 | 0.41736 | 0.41736 | 0.0 | 13.91 Comm | 0.12258 | 0.12258 | 0.12258 | 0.0 | 4.08 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.04 Other | | 0.2737 | | | 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: 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 = 316 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 : 2095579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095579 -3570.0157 -3570.0157 -12520.245 -4416.3355 2655.5619 -35799.962 -3570.0157 0 2095600 -3570.3205 -3570.3205 949.635 2596.9203 7259.0766 -7007.0919 -3570.3205 0 2095700 -3570.3647 -3570.3647 -0.64331615 -224.22456 198.17361 24.121005 -3570.3647 0 2095800 -3570.366 -3570.366 -10.749837 -45.263499 69.32633 -56.312341 -3570.366 0 2095900 -3570.3662 -3570.3662 2.0779197 -57.835226 53.911982 10.157003 -3570.3662 0 2096000 -3570.3662 -3570.3662 3.3320453 -2.8496499 6.0339675 6.8118183 -3570.3662 0 2096100 -3570.3662 -3570.3662 0.96706261 1.2732671 0.85022915 0.77769161 -3570.3662 0 2096141 -3570.3662 -3570.3662 -0.20828156 -0.215513 -0.2431318 -0.16619988 -3570.3662 0 Loop time of 1.71647 on 1 procs for 562 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 = -3570.01573157 -3570.36617566 -3570.36617566 Force two-norm initial, final = 39.9034 0.000416657 Force max component initial, final = 37.8589 0.000256958 Final line search alpha, max atom move = 1 0.000256958 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 65.23 Neigh | 0.4027 | 0.4027 | 0.4027 | 0.0 | 23.46 Comm | 0.075289 | 0.075289 | 0.075289 | 0.0 | 4.39 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.03 Other | | 0.1181 | | | 6.88 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 258 Dangerous builds = 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 : 2096141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096141 -3572.6995 -3572.6995 -11227.732 -6476.8017 4148.3917 -31354.786 -3572.6995 0 2096200 -3572.9545 -3572.9545 -974.64148 -1958.1643 -691.04109 -274.71906 -3572.9545 0 2096300 -3572.9633 -3572.9633 60.999518 34.319315 89.747896 58.931342 -3572.9633 0 2096400 -3572.9634 -3572.9634 -5.1115963 6.1734168 -12.295622 -9.2125833 -3572.9634 0 2096500 -3572.9634 -3572.9634 7.4519334 -23.198062 34.938134 10.615728 -3572.9634 0 2096600 -3572.9634 -3572.9634 -0.07671604 -0.02057243 -0.065640169 -0.14393552 -3572.9634 0 2096700 -3572.9634 -3572.9634 -0.0084785572 0.047879337 -0.078428164 0.0051131547 -3572.9634 0 2096800 -3572.9634 -3572.9634 0.00010017317 -0.00059776459 -0.0024118164 0.0033101005 -3572.9634 0 2096900 -3572.9634 -3572.9634 -5.9046784e-07 -1.8327298e-06 -2.2421631e-06 2.3034894e-06 -3572.9634 0 2096933 -3572.9634 -3572.9634 8.3118658e-08 -8.0383278e-07 3.2692365e-07 7.262651e-07 -3572.9634 0 Loop time of 1.70511 on 1 procs for 792 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 = -3572.69953721 -3572.96341654 -3572.96341654 Force two-norm initial, final = 35.5484 1.27418e-09 Force max component initial, final = 33.1387 8.49137e-10 Final line search alpha, max atom move = 1 8.49137e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 70.57 Neigh | 0.2931 | 0.2931 | 0.2931 | 0.0 | 17.19 Comm | 0.058028 | 0.058028 | 0.058028 | 0.0 | 3.40 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.05 Other | | 0.1498 | | | 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: 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 = 250 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2096933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096933 -3574.7046 -3574.7046 -8463.0876 -8840.9666 6072.457 -22620.753 -3574.7046 0 2097000 -3574.837 -3574.837 -434.22511 -823.39404 27.761112 -507.0424 -3574.837 0 2097100 -3574.8421 -3574.8421 17.356708 4.4341784 -6.7230949 54.359039 -3574.8421 0 2097200 -3574.8421 -3574.8421 -16.086239 -10.351032 -17.224905 -20.68278 -3574.8421 0 2097300 -3574.8421 -3574.8421 -2.578917 7.2464377 -12.536356 -2.4468325 -3574.8421 0 2097400 -3574.8421 -3574.8421 -3.7822406 -5.2693172 -8.3692221 2.2918174 -3574.8421 0 2097500 -3574.8421 -3574.8421 0.053714534 -0.027276301 0.015738104 0.1726818 -3574.8421 0 2097600 -3574.8421 -3574.8421 0.012103505 0.012018223 0.0029381656 0.021354126 -3574.8421 0 2097700 -3574.8421 -3574.8421 0.0029400042 0.0043168486 0.0058849626 -0.0013817986 -3574.8421 0 2097800 -3574.8421 -3574.8421 -8.1878005e-07 -2.1729562e-06 -5.3072718e-06 5.0238878e-06 -3574.8421 0 2097802 -3574.8421 -3574.8421 -6.1039757e-07 -5.6099248e-07 -4.8176465e-07 -7.8843557e-07 -3574.8421 0 Loop time of 2.3299 on 1 procs for 869 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 = -3574.70456796 -3574.84213505 -3574.84213505 Force two-norm initial, final = 27.4449 1.54137e-09 Force max component initial, final = 23.896 8.32966e-10 Final line search alpha, max atom move = 1 8.32966e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 65.42 Neigh | 0.52455 | 0.52455 | 0.52455 | 0.0 | 22.51 Comm | 0.065137 | 0.065137 | 0.065137 | 0.0 | 2.80 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.2149 | | | 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: 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 = 269 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 : 2097802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097802 -3575.7323 -3575.7323 -4130.699 -9388.2651 8136.8554 -11140.687 -3575.7323 0 2097900 -3575.7668 -3575.7668 7.2414235 158.80884 29.610909 -166.69548 -3575.7668 0 2098000 -3575.7672 -3575.7672 -36.673038 -2.8086933 -37.311464 -69.898957 -3575.7672 0 2098100 -3575.7672 -3575.7672 -1.9577249 -2.3920961 -2.2910463 -1.1900322 -3575.7672 0 2098200 -3575.7672 -3575.7672 12.409659 14.368704 0.3249034 22.535369 -3575.7672 0 2098300 -3575.7672 -3575.7672 0.29411304 0.34595887 -0.0038033579 0.5401836 -3575.7672 0 2098400 -3575.7672 -3575.7672 0.00063751409 -0.00023977379 0.004693212 -0.0025408959 -3575.7672 0 2098500 -3575.7672 -3575.7672 8.8024376e-05 -4.4900177e-05 4.7204444e-05 0.00026176886 -3575.7672 0 2098582 -3575.7672 -3575.7672 -5.94778e-08 1.1790407e-07 2.1351406e-07 -5.0985153e-07 -3575.7672 0 Loop time of 1.61056 on 1 procs for 780 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 = -3575.73229917 -3575.76723868 -3575.76723868 Force two-norm initial, final = 18.0046 6.62634e-10 Force max component initial, final = 11.7647 5.38442e-10 Final line search alpha, max atom move = 1 5.38442e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1312 | 1.1312 | 1.1312 | 0.0 | 70.23 Neigh | 0.27117 | 0.27117 | 0.27117 | 0.0 | 16.84 Comm | 0.054105 | 0.054105 | 0.054105 | 0.0 | 3.36 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1532 | | | 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: 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 = 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 : 2098582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098582 -3575.7431 -3575.7431 114.53103 -9578.1397 9627.9016 293.83121 -3575.7431 0 2098600 -3575.7459 -3575.7459 30.352156 8.4955544 83.268275 -0.70736243 -3575.7459 0 2098700 -3575.7459 -3575.7459 2.2141006 -5.9146956 1.3341292 11.222868 -3575.7459 0 2098773 -3575.7459 -3575.7459 0.089247185 -0.27784783 0.21854671 0.32704268 -3575.7459 0 Loop time of 0.335899 on 1 procs for 191 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 = -3575.74312598 -3575.74592685 -3575.74592685 Force two-norm initial, final = 14.343 0.000578342 Force max component initial, final = 10.1656 0.000345308 Final line search alpha, max atom move = 1 0.000345308 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2408 | 0.2408 | 0.2408 | 0.0 | 71.69 Neigh | 0.053422 | 0.053422 | 0.053422 | 0.0 | 15.90 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 3.78 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.06 Other | | 0.02874 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 50 Dangerous builds = 29 All done Total wall time: 1:25:49 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.87823 3.87823 3.87823 Created orthogonal box = (0 0 0) to (4.74984 2.74232 129.868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33313 5.48465 6.71729 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 = 12.0493 ghost atom cutoff = 12.0493 binsize = 6.02465, 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 -3507.5474 -3507.5474 298870.05 -23588.27 -23588.27 943786.69 -3507.5474 0 100 -3561.5825 -3561.5825 -2270.7201 6968.072 -7823.9125 -5956.3198 -3561.5825 0 200 -3561.9811 -3561.9811 1681.582 -172.4947 5079.5353 137.7054 -3561.9811 0 300 -3562.0926 -3562.0926 435.06935 443.45807 116.33368 745.41631 -3562.0926 0 400 -3562.0931 -3562.0931 -41.190203 -22.071879 -63.646996 -37.851734 -3562.0931 0 500 -3562.0932 -3562.0932 -4.1758711 45.370405 -43.544337 -14.353681 -3562.0932 0 600 -3567.5233 -3567.5233 41049.821 -36345.709 75874.747 83620.426 -3567.5233 0 700 -3572.3943 -3572.3943 6649.699 10242.992 -2737.6505 12443.755 -3572.3943 0 800 -3573.5658 -3573.5658 7958.0761 17890.746 22277.294 -16293.811 -3573.5658 0 900 -3574.297 -3574.297 3144.9329 -33915.019 12245.543 31104.275 -3574.297 0 1000 -3574.6691 -3574.6691 -648.04676 -731.1466 -1578.8882 365.89448 -3574.6691 0 1100 -3574.7177 -3574.7177 -2053.2891 -3973.0548 1370.952 -3557.7646 -3574.7177 0 1200 -3574.9478 -3574.9478 -262.29555 -1832.4399 26.597637 1018.9557 -3574.9478 0 1300 -3575.0098 -3575.0098 -493.25254 -615.68984 16.455082 -880.52286 -3575.0098 0 1400 -3575.0161 -3575.0161 134.52545 9.6164296 38.043406 355.91652 -3575.0161 0 1500 -3575.0501 -3575.0501 208.68368 1301.6374 -199.57943 -476.00698 -3575.0501 0 1600 -3575.0519 -3575.0519 1687.8491 1417.7663 1082.1143 2563.6667 -3575.0519 0 1700 -3575.0553 -3575.0553 -7.9780815 24.088583 -276.82396 228.80114 -3575.0553 0 1800 -3575.0561 -3575.0561 -122.58001 30.289236 -305.6999 -92.329381 -3575.0561 0 1900 -3575.0563 -3575.0563 -195.59501 -92.930976 -393.91831 -99.935743 -3575.0563 0 2000 -3575.0569 -3575.0569 1.8678805 3.6374589 6.4146267 -4.448444 -3575.0569 0 2100 -3575.0569 -3575.0569 8.7725757 1.5690312 -9.3741337 34.12283 -3575.0569 0 2200 -3575.0569 -3575.0569 6.0299838 -7.7931576 26.923818 -1.0407094 -3575.0569 0 2300 -3575.0569 -3575.0569 0.25370938 16.400183 -27.047176 11.408121 -3575.0569 0 2400 -3575.057 -3575.057 -5.5298996 -2.8251746 -10.994093 -2.7704309 -3575.057 0 2500 -3575.057 -3575.057 15.005295 10.994843 32.962784 1.058258 -3575.057 0 2600 -3575.057 -3575.057 0.19562885 2.3144376 -3.0487154 1.3211644 -3575.057 0 2700 -3575.057 -3575.057 0.44161674 -0.0018699533 0.557704 0.76901617 -3575.057 0 2780 -3575.057 -3575.057 -0.79107646 -0.90604047 -0.49902025 -0.96816865 -3575.057 0 Loop time of 8.00186 on 1 procs for 2780 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 = -3507.54735292 -3575.05696402 -3575.05696402 Force two-norm initial, final = 1091.75 0.00183006 Force max component initial, final = 996.466 0.00102221 Final line search alpha, max atom move = 1 0.00102221 Iterations, force evaluations = 2780 5556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8578 | 4.8578 | 4.8578 | 0.0 | 60.71 Neigh | 2.2562 | 2.2562 | 2.2562 | 0.0 | 28.20 Comm | 0.32571 | 0.32571 | 0.32571 | 0.0 | 4.07 Output | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5614 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1654 Dangerous builds = 1006 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2780 -3507.1494 -3507.1494 297346.67 62021.885 -106706.08 936724.2 -3507.1494 0 2800 -3557.8381 -3557.8381 2889.4665 1066.2872 990.59408 6611.5182 -3557.8381 0 2900 -3560.6511 -3560.6511 -1866.1932 -4819.182 3916.7829 -4696.1805 -3560.6511 0 3000 -3560.9806 -3560.9806 1317.7939 -6335.0275 11941.091 -1652.6818 -3560.9806 0 3100 -3568.6948 -3568.6948 9587.2388 10408.998 8248.4587 10104.259 -3568.6948 0 3200 -3573.2158 -3573.2158 -1625.5118 -1786.5396 -2082.2424 -1007.7534 -3573.2158 0 3300 -3574.384 -3574.384 -1299.681 -2231.2261 -752.04734 -915.76973 -3574.384 0 3400 -3575.4347 -3575.4347 -229.22457 -5434.2689 1434.4477 3312.1474 -3575.4347 0 3500 -3575.7049 -3575.7049 -5517.404 -10799.09 -2607.3221 -3145.8003 -3575.7049 0 3600 -3575.7618 -3575.7618 265.45384 -954.9937 1443.4781 307.87715 -3575.7618 0 3700 -3575.8103 -3575.8103 555.97727 539.6529 -862.96462 1991.2435 -3575.8103 0 3800 -3575.8232 -3575.8232 -1576.9504 -1605.8256 -711.6609 -2413.3648 -3575.8232 0 3900 -3575.8367 -3575.8367 -12.520565 -85.926833 -89.853885 138.21902 -3575.8367 0 4000 -3575.8419 -3575.8419 17.635211 -110.24958 83.04602 80.109193 -3575.8419 0 4100 -3575.8589 -3575.8589 20.145854 -59.223981 -183.5754 303.23695 -3575.8589 0 4200 -3575.8628 -3575.8628 -102.84866 28.316183 0.18757002 -337.04975 -3575.8628 0 4300 -3575.8635 -3575.8635 -12.093065 -28.086392 7.9510741 -16.143878 -3575.8635 0 4400 -3575.8639 -3575.8639 41.791157 44.744431 39.664978 40.964062 -3575.8639 0 4500 -3575.8643 -3575.8643 55.271106 40.85162 175.25127 -50.289567 -3575.8643 0 4600 -3575.8644 -3575.8644 -24.464704 -43.764545 -25.267908 -4.3616574 -3575.8644 0 4700 -3575.8644 -3575.8644 9.7425345 44.433237 1.7993242 -17.004958 -3575.8644 0 4800 -3575.8645 -3575.8645 -47.653363 -31.810618 -50.957545 -60.191928 -3575.8645 0 4900 -3575.8645 -3575.8645 -0.3662318 0.15391132 1.7859492 -3.0385559 -3575.8645 0 5000 -3575.8645 -3575.8645 -3.4835924 -6.607151 -10.086385 6.2427589 -3575.8645 0 5100 -3575.8645 -3575.8645 -5.4392771 -2.4764497 -1.9436803 -11.897701 -3575.8645 0 5200 -3575.8645 -3575.8645 -5.2325734 -13.126953 -8.5168522 5.9460846 -3575.8645 0 5300 -3575.8645 -3575.8645 -0.26699428 -0.34327329 -0.59827848 0.14056894 -3575.8645 0 5400 -3575.8645 -3575.8645 -0.38100137 -0.44075275 -0.2250399 -0.47721146 -3575.8645 0 5500 -3575.8645 -3575.8645 -0.12969837 -1.2230364 0.54687326 0.28706802 -3575.8645 0 5600 -3575.8645 -3575.8645 0.033382131 0.06446113 0.15919408 -0.12350882 -3575.8645 0 5700 -3575.8645 -3575.8645 -0.006195784 -0.0075063284 -0.0062135327 -0.004867491 -3575.8645 0 5800 -3575.8645 -3575.8645 -0.0020417601 -0.0047258635 -0.002386017 0.00098660014 -3575.8645 0 5802 -3575.8645 -3575.8645 -0.0011121487 0.0083522073 -0.020229811 0.0085411571 -3575.8645 0 Loop time of 7.56236 on 1 procs for 3022 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 = -3507.14937134 -3575.86451741 -3575.86451741 Force two-norm initial, final = 1089.75 2.51134e-05 Force max component initial, final = 989.147 2.14071e-05 Final line search alpha, max atom move = 1 2.14071e-05 Iterations, force evaluations = 3022 6038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.706 | 4.706 | 4.706 | 0.0 | 62.23 Neigh | 1.892 | 1.892 | 1.892 | 0.0 | 25.02 Comm | 0.33294 | 0.33294 | 0.33294 | 0.0 | 4.40 Output | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6306 | | | 8.34 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: 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 = 1444 Dangerous builds = 882 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5802 -3575.853 -3575.853 53.495095 -1573.2651 1591.6657 142.08471 -3575.853 0 5900 -3575.8531 -3575.8531 0.18041421 0.55093439 0.2582962 -0.26798798 -3575.8531 0 6000 -3575.8531 -3575.8531 0.009945005 0.20449671 -0.0069414461 -0.16772025 -3575.8531 0 6100 -3575.8531 -3575.8531 -0.075350183 -0.22735035 0.042352044 -0.041052246 -3575.8531 0 6200 -3575.8531 -3575.8531 -0.03317535 -0.050495118 0.050048392 -0.099079325 -3575.8531 0 6300 -3575.8531 -3575.8531 -4.1053238e-05 -7.7575242e-05 1.7228127e-05 -6.28126e-05 -3575.8531 0 6400 -3575.8531 -3575.8531 -7.1868921e-07 9.9401295e-07 -2.5474751e-06 -6.0260544e-07 -3575.8531 0 6485 -3575.8531 -3575.8531 -9.7023304e-08 -3.693833e-08 -7.4903089e-08 -1.7922849e-07 -3575.8531 0 Loop time of 1.31041 on 1 procs for 683 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 = -3575.85299846 -3575.85307913 -3575.85307913 Force two-norm initial, final = 2.36817 2.46028e-10 Force max component initial, final = 1.68053 1.89235e-10 Final line search alpha, max atom move = 1 1.89235e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 83.72 Neigh | 0.03969 | 0.03969 | 0.03969 | 0.0 | 3.03 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 2.94 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.1343 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 36 Dangerous builds = 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 : 6485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6485 -3575.8194 -3575.8194 156.26993 -1554.8663 1609.0066 414.66946 -3575.8194 0 6500 -3575.8195 -3575.8195 21.888993 26.712717 22.740346 16.213918 -3575.8195 0 6600 -3575.8196 -3575.8196 -0.88242828 -1.9151566 -0.084025266 -0.64810297 -3575.8196 0 6700 -3575.8196 -3575.8196 -0.19982627 0.66125432 -0.63406751 -0.62666562 -3575.8196 0 6726 -3575.8196 -3575.8196 0.012370151 -0.30416199 0.06264869 0.27862375 -3575.8196 0 Loop time of 0.516342 on 1 procs for 241 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 = -3575.81943704 -3575.81955572 -3575.81955572 Force two-norm initial, final = 2.40666 0.000480245 Force max component initial, final = 1.69885 0.000321162 Final line search alpha, max atom move = 1 0.000321162 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33896 | 0.33896 | 0.33896 | 0.0 | 65.65 Neigh | 0.11853 | 0.11853 | 0.11853 | 0.0 | 22.96 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.47 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.05 Other | | 0.04056 | | | 7.86 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: 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 = 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 : 6726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6726 -3575.765 -3575.765 253.50411 -1533.6891 1622.0388 672.16262 -3575.765 0 6800 -3575.7652 -3575.7652 -4.1396515 -15.510528 -4.3747075 7.4662812 -3575.7652 0 6900 -3575.7652 -3575.7652 3.4607618 9.9462492 2.1005889 -1.6645528 -3575.7652 0 7000 -3575.7652 -3575.7652 -0.064204309 -0.26092275 0.36359076 -0.29528093 -3575.7652 0 7100 -3575.7652 -3575.7652 -0.0054971944 0.02318246 -0.04224066 0.0025666164 -3575.7652 0 7200 -3575.7652 -3575.7652 3.5148787e-05 0.00039326778 -0.00021989739 -6.7924035e-05 -3575.7652 0 7295 -3575.7652 -3575.7652 -1.12325e-06 -5.5047372e-06 7.1156431e-06 -4.980656e-06 -3575.7652 0 Loop time of 1.29414 on 1 procs for 569 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 = -3575.76502012 -3575.76520832 -3575.76520832 Force two-norm initial, final = 2.47166 1.11563e-08 Force max component initial, final = 1.71262 7.51274e-09 Final line search alpha, max atom move = 1 7.51274e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 79.25 Neigh | 0.059729 | 0.059729 | 0.059729 | 0.0 | 4.62 Comm | 0.061949 | 0.061949 | 0.061949 | 0.0 | 4.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.1461 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7295 -3575.6911 -3575.6911 344.76446 -1509.1471 1630.622 912.81849 -3575.6911 0 7300 -3575.6913 -3575.6913 -332.36757 -697.19221 926.29816 -1226.2087 -3575.6913 0 7400 -3575.6914 -3575.6914 4.4384766 8.0223575 -9.8849236 15.177996 -3575.6914 0 7500 -3575.6914 -3575.6914 0.7711724 0.52641752 1.181933 0.60516663 -3575.6914 0 7600 -3575.6914 -3575.6914 -0.81350212 -0.54230384 -1.0361945 -0.862008 -3575.6914 0 7700 -3575.6914 -3575.6914 -0.0092651034 -0.011213718 -0.0061170271 -0.010464565 -3575.6914 0 7800 -3575.6914 -3575.6914 -0.0028507217 -0.0072232316 0.0068912403 -0.0082201738 -3575.6914 0 7900 -3575.6914 -3575.6914 -0.00014425759 -0.00013136382 1.5414504e-05 -0.00031682346 -3575.6914 0 7956 -3575.6914 -3575.6914 -6.73959e-06 1.4719268e-06 1.0717621e-05 -3.2408318e-05 -3575.6914 0 Loop time of 1.45314 on 1 procs for 661 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 = -3575.69109646 -3575.69137936 -3575.69137936 Force two-norm initial, final = 2.55435 3.66073e-08 Force max component initial, final = 1.72169 3.42182e-08 Final line search alpha, max atom move = 1 3.42182e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 78.25 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 8.13 Comm | 0.052116 | 0.052116 | 0.052116 | 0.0 | 3.59 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1448 | | | 9.96 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: 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 = 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 : 7956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7956 -3575.5991 -3575.5991 429.78273 -1482.4557 1635.0019 1136.802 -3575.5991 0 8000 -3575.5995 -3575.5995 -68.565283 -118.3697 -98.837537 11.511391 -3575.5995 0 8100 -3575.5995 -3575.5995 -6.9627106 -9.2093774 -7.2982224 -4.380532 -3575.5995 0 8200 -3575.5995 -3575.5995 -0.45418034 0.27214288 -0.8384986 -0.79618531 -3575.5995 0 8300 -3575.5995 -3575.5995 -0.59989722 -1.0219426 -0.84230157 0.064552527 -3575.5995 0 8400 -3575.5995 -3575.5995 -0.41996123 0.12851244 -1.0291277 -0.35926844 -3575.5995 0 8500 -3575.5995 -3575.5995 -0.11294135 -0.30346198 0.11459128 -0.14995334 -3575.5995 0 8600 -3575.5995 -3575.5995 -0.027959456 -0.018011763 -0.053387066 -0.012479539 -3575.5995 0 8700 -3575.5995 -3575.5995 -0.00045603524 -0.021545594 0.02648031 -0.0063028213 -3575.5995 0 8800 -3575.5995 -3575.5995 -2.1558519e-06 -6.8372912e-05 2.1704965e-05 4.0200391e-05 -3575.5995 0 8900 -3575.5995 -3575.5995 -1.7877805e-07 -4.0319719e-07 -1.2033863e-07 -1.2798342e-08 -3575.5995 0 9000 -3575.5995 -3575.5995 2.9190841e-08 7.9230948e-08 3.9046204e-10 7.951114e-09 -3575.5995 0 9033 -3575.5995 -3575.5995 8.8598428e-09 2.0869534e-08 1.7427102e-08 -1.1717108e-08 -3575.5995 0 Loop time of 3.09752 on 1 procs for 1077 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 = -3575.59907504 -3575.59947117 -3575.59947117 Force two-norm initial, final = 2.64848 4.24996e-11 Force max component initial, final = 1.72634 2.20367e-11 Final line search alpha, max atom move = 1 2.20367e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4739 | 2.4739 | 2.4739 | 0.0 | 79.87 Neigh | 0.10963 | 0.10963 | 0.10963 | 0.0 | 3.54 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 3.56 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.04 Other | | 0.4019 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 9033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9033 -3575.4904 -3575.4904 508.33264 -1453.6169 1635.2238 1343.3911 -3575.4904 0 9100 -3575.4909 -3575.4909 -14.979481 -17.831287 -19.117668 -7.9894881 -3575.4909 0 9200 -3575.4909 -3575.4909 5.1587025 7.4513659 -0.96436001 8.9891015 -3575.4909 0 9300 -3575.4909 -3575.4909 -0.41325829 -0.44212472 -1.2792881 0.48163794 -3575.4909 0 9378 -3575.4909 -3575.4909 0.30700739 0.42364327 0.33169804 0.16568087 -3575.4909 0 Loop time of 0.708639 on 1 procs for 345 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 = -3575.4904038 -3575.49092566 -3575.49092566 Force two-norm initial, final = 2.74753 0.000679395 Force max component initial, final = 1.7266 0.000447345 Final line search alpha, max atom move = 1 0.000447345 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49781 | 0.49781 | 0.49781 | 0.0 | 70.25 Neigh | 0.12364 | 0.12364 | 0.12364 | 0.0 | 17.45 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 3.61 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.05 Other | | 0.06118 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9378 -3575.3666 -3575.3666 580.5938 -1422.5041 1631.7645 1532.521 -3575.3666 0 9400 -3575.3671 -3575.3671 -134.69669 -198.35562 -141.95881 -63.77564 -3575.3671 0 9500 -3575.3672 -3575.3672 5.2856786 -7.7820914 13.653736 9.9853915 -3575.3672 0 9600 -3575.3672 -3575.3672 -1.3003587 -1.1946431 -10.361668 7.6552353 -3575.3672 0 9700 -3575.3672 -3575.3672 2.5228978 2.0037348 4.5674715 0.99748709 -3575.3672 0 9800 -3575.3672 -3575.3672 0.19176641 0.21868954 0.19620271 0.16040698 -3575.3672 0 9900 -3575.3672 -3575.3672 0.010667274 -0.014795376 0.022727338 0.024069862 -3575.3672 0 10000 -3575.3672 -3575.3672 0.049618398 0.073973494 -0.027384051 0.10226575 -3575.3672 0 10100 -3575.3672 -3575.3672 0.018837115 0.033638202 0.06936239 -0.046489247 -3575.3672 0 10200 -3575.3672 -3575.3672 0.00017982682 0.00060836301 0.0026852777 -0.0027541602 -3575.3672 0 10300 -3575.3672 -3575.3672 1.7612341e-05 0.0002237352 3.2150349e-05 -0.00020304853 -3575.3672 0 10400 -3575.3672 -3575.3672 1.4326887e-07 -1.9287503e-07 2.0457823e-07 4.1810342e-07 -3575.3672 0 10436 -3575.3672 -3575.3672 7.0169681e-08 8.0605547e-09 1.8896391e-08 1.835521e-07 -3575.3672 0 Loop time of 1.89072 on 1 procs for 1058 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 = -3575.36655045 -3575.36720525 -3575.36720525 Force two-norm initial, final = 2.84661 2.26417e-10 Force max component initial, final = 1.72298 1.93811e-10 Final line search alpha, max atom move = 1 1.93811e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5099 | 1.5099 | 1.5099 | 0.0 | 79.86 Neigh | 0.13635 | 0.13635 | 0.13635 | 0.0 | 7.21 Comm | 0.06373 | 0.06373 | 0.06373 | 0.0 | 3.37 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.06 Other | | 0.1793 | | | 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 = 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 : 10436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10436 -3575.229 -3575.229 645.58997 -1390.6531 1623.7829 1703.6401 -3575.229 0 10500 -3575.2298 -3575.2298 52.273985 57.050241 65.102593 34.669121 -3575.2298 0 10600 -3575.2298 -3575.2298 -2.3923554 -8.474703 -0.41031607 1.7079529 -3575.2298 0 10700 -3575.2298 -3575.2298 0.19954413 -0.67404043 -0.0039646556 1.2766375 -3575.2298 0 10800 -3575.2298 -3575.2298 0.018194543 0.035741477 0.027784677 -0.0089425261 -3575.2298 0 10900 -3575.2298 -3575.2298 0.018795133 -0.06474632 0.065753312 0.055378409 -3575.2298 0 11000 -3575.2298 -3575.2298 0.00050005768 0.00030298075 0.00060381547 0.00059337682 -3575.2298 0 11100 -3575.2298 -3575.2298 2.7150183e-05 3.0072184e-05 -6.302879e-05 0.00011440716 -3575.2298 0 11150 -3575.2298 -3575.2298 -3.6734091e-06 -3.5191061e-05 2.4212592e-05 -4.1758461e-08 -3575.2298 0 Loop time of 1.3315 on 1 procs for 714 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 = -3575.22898679 -3575.22977565 -3575.22977565 Force two-norm initial, final = 2.94159 4.55994e-08 Force max component initial, final = 1.79891 3.71615e-08 Final line search alpha, max atom move = 1 3.71615e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 79.42 Neigh | 0.11264 | 0.11264 | 0.11264 | 0.0 | 8.46 Comm | 0.055166 | 0.055166 | 0.055166 | 0.0 | 4.14 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.1054 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 11150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11150 -3575.0792 -3575.0792 704.26692 -1357.0654 1612.4807 1857.3855 -3575.0792 0 11200 -3575.0801 -3575.0801 35.288961 35.547992 53.912581 16.40631 -3575.0801 0 11300 -3575.0801 -3575.0801 10.743869 3.2447601 22.772039 6.2148064 -3575.0801 0 11400 -3575.0801 -3575.0801 -6.7963128 -6.7675021 -10.274793 -3.3466437 -3575.0801 0 11500 -3575.0801 -3575.0801 0.5571483 4.3441154 -1.2883005 -1.38437 -3575.0801 0 11600 -3575.0801 -3575.0801 0.24451287 0.15873482 0.23113133 0.34367246 -3575.0801 0 11700 -3575.0801 -3575.0801 0.18337828 0.3786509 -0.019145769 0.19062972 -3575.0801 0 11800 -3575.0801 -3575.0801 0.10853783 0.14967055 -0.069925843 0.24586876 -3575.0801 0 11899 -3575.0801 -3575.0801 -0.1197915 -0.24822454 -0.0037267507 -0.1074232 -3575.0801 0 Loop time of 2.05788 on 1 procs for 749 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 = -3575.07916976 -3575.08009048 -3575.08009048 Force two-norm initial, final = 3.02985 0.000287367 Force max component initial, final = 1.9613 0.00026213 Final line search alpha, max atom move = 1 0.00026213 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 82.80 Neigh | 0.12266 | 0.12266 | 0.12266 | 0.0 | 5.96 Comm | 0.059924 | 0.059924 | 0.059924 | 0.0 | 2.91 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.016496 | 0.016496 | 0.016496 | 0.0 | 0.80 Other | | 0.1548 | | | 7.52 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: 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 : 11899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11899 -3574.9185 -3574.9185 756.27841 -1322.6488 1597.7263 1993.7577 -3574.9185 0 11900 -3574.9186 -3574.9186 -719.04432 -941.06081 -434.25907 -781.81309 -3574.9186 0 12000 -3574.9196 -3574.9196 -7.240643 0.31557343 -7.6948287 -14.342674 -3574.9196 0 12100 -3574.9196 -3574.9196 -4.5351233 -3.8963543 -10.166636 0.45762025 -3574.9196 0 12200 -3574.9196 -3574.9196 0.26922221 -0.2714217 3.7076392 -2.6285509 -3574.9196 0 12300 -3574.9196 -3574.9196 -0.01275589 -0.027330691 0.031961525 -0.042898506 -3574.9196 0 12316 -3574.9196 -3574.9196 -0.0042964537 -0.0081266736 0.016241674 -0.021004362 -3574.9196 0 Loop time of 1.04734 on 1 procs for 417 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 = -3574.91853165 -3574.91957802 -3574.91957802 Force two-norm initial, final = 3.10929 3.9482e-05 Force max component initial, final = 2.10536 2.21799e-05 Final line search alpha, max atom move = 1 2.21799e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7228 | 0.7228 | 0.7228 | 0.0 | 69.01 Neigh | 0.19786 | 0.19786 | 0.19786 | 0.0 | 18.89 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 3.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.05 Other | | 0.08601 | | | 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: 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 = 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 : 12316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -3574.7485 -3574.7485 802.11418 -1286.8852 1579.7672 2113.4605 -3574.7485 0 12400 -3574.7496 -3574.7496 -65.897308 -24.983534 -123.77714 -48.931254 -3574.7496 0 12500 -3574.7496 -3574.7496 1.0373862 0.69352516 4.8554669 -2.4368335 -3574.7496 0 12600 -3574.7496 -3574.7496 -1.1214544 0.32522014 -2.0643288 -1.6252544 -3574.7496 0 12700 -3574.7496 -3574.7496 -0.06867064 0.15373337 -0.097422248 -0.26232304 -3574.7496 0 12800 -3574.7496 -3574.7496 0.015219254 0.010324903 0.037663654 -0.0023307954 -3574.7496 0 12900 -3574.7496 -3574.7496 1.5650096e-05 -4.4332605e-05 0.00010697644 -1.5693547e-05 -3574.7496 0 13000 -3574.7496 -3574.7496 1.6543503e-06 4.2946298e-07 3.1110077e-06 1.4225801e-06 -3574.7496 0 13017 -3574.7496 -3574.7496 -2.9183861e-06 -5.8525599e-06 -7.8200864e-07 -2.1205898e-06 -3574.7496 0 Loop time of 1.49429 on 1 procs for 701 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 = -3574.74846724 -3574.74962997 -3574.74962997 Force two-norm initial, final = 3.17836 6.67787e-09 Force max component initial, final = 2.23182 6.18075e-09 Final line search alpha, max atom move = 1 6.18075e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 78.23 Neigh | 0.1175 | 0.1175 | 0.1175 | 0.0 | 7.86 Comm | 0.048134 | 0.048134 | 0.048134 | 0.0 | 3.22 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1587 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13017 -3574.5704 -3574.5704 896.16395 -1122.6597 1586.1841 2224.9674 -3574.5704 0 13100 -3574.5717 -3574.5717 -251.95524 -238.65389 -462.56746 -54.644361 -3574.5717 0 13200 -3574.5717 -3574.5717 0.056151669 4.0963779 -3.6177936 -0.31012926 -3574.5717 0 13300 -3574.5717 -3574.5717 -2.4739096 -2.6793251 -3.4584035 -1.2840004 -3574.5717 0 13400 -3574.5717 -3574.5717 0.036511684 0.51546897 -0.13460088 -0.27133305 -3574.5717 0 13500 -3574.5717 -3574.5717 -0.0009982133 -0.00051242062 -0.0014017277 -0.0010804916 -3574.5717 0 13600 -3574.5717 -3574.5717 -2.5369062e-05 -3.654547e-05 -7.5927828e-06 -3.1968933e-05 -3574.5717 0 13700 -3574.5717 -3574.5717 -3.3772211e-07 -1.4652659e-06 2.5802902e-07 1.9407056e-07 -3574.5717 0 13742 -3574.5717 -3574.5717 -6.7421078e-08 8.1104303e-08 -1.0103246e-07 -1.8233507e-07 -3574.5717 0 Loop time of 2.10037 on 1 procs for 725 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 = -3574.57043303 -3574.57170561 -3574.57170561 Force two-norm initial, final = 3.20554 2.66151e-10 Force max component initial, final = 2.34964 1.92551e-10 Final line search alpha, max atom move = 1 1.92551e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7311 | 1.7311 | 1.7311 | 0.0 | 82.42 Neigh | 0.14174 | 0.14174 | 0.14174 | 0.0 | 6.75 Comm | 0.099831 | 0.099831 | 0.099831 | 0.0 | 4.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.1267 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 13742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13742 -3574.3858 -3574.3858 874.60512 -1214.916 1534.6396 2304.0918 -3574.3858 0 13800 -3574.3871 -3574.3871 -47.959809 -79.666215 -102.27169 38.058481 -3574.3871 0 13900 -3574.3871 -3574.3871 -2.2438504 -10.443943 6.0630961 -2.3507046 -3574.3871 0 14000 -3574.3871 -3574.3871 0.8086919 1.8740727 -0.26738779 0.81939077 -3574.3871 0 14100 -3574.3871 -3574.3871 0.1244701 -1.3899401 0.81384667 0.94950374 -3574.3871 0 14200 -3574.3871 -3574.3871 0.09422707 -0.036868598 -0.041183504 0.36073331 -3574.3871 0 14300 -3574.3871 -3574.3871 0.016282385 0.1062869 0.024145986 -0.081585729 -3574.3871 0 14400 -3574.3871 -3574.3871 -0.0044035645 0.036508994 0.059147057 -0.10886674 -3574.3871 0 14466 -3574.3871 -3574.3871 0.0047888044 0.21410256 -0.16806774 -0.0316684 -3574.3871 0 Loop time of 2.09822 on 1 procs for 724 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 = -3574.38575723 -3574.38711643 -3574.38711643 Force two-norm initial, final = 3.28254 0.000291671 Force max component initial, final = 2.43328 0.000226123 Final line search alpha, max atom move = 1 0.000226123 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 72.17 Neigh | 0.32081 | 0.32081 | 0.32081 | 0.0 | 15.29 Comm | 0.065826 | 0.065826 | 0.065826 | 0.0 | 3.14 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.04 Other | | 0.1964 | | | 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: 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 = 144 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 : 14466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14466 -3574.196 -3574.196 1065.6181 -916.6807 1517.2974 2596.2375 -3574.196 0 14500 -3574.1975 -3574.1975 -153.90526 -427.44245 -98.448749 64.175419 -3574.1975 0 14600 -3574.1976 -3574.1976 3.3380677 7.8733372 0.64408222 1.4967836 -3574.1976 0 14700 -3574.1976 -3574.1976 -1.9696563 3.8323291 2.768813 -12.510111 -3574.1976 0 14800 -3574.1976 -3574.1976 0.23984707 0.13573784 0.32292118 0.26088219 -3574.1976 0 14900 -3574.1976 -3574.1976 0.61034444 0.39627571 1.0403441 0.39441353 -3574.1976 0 15000 -3574.1976 -3574.1976 0.067157697 0.047806905 0.087282766 0.066383422 -3574.1976 0 15100 -3574.1976 -3574.1976 0.10877284 0.12742234 0.033988556 0.16490761 -3574.1976 0 15200 -3574.1976 -3574.1976 -0.00099621645 0.0050688279 -0.0080930962 3.561896e-05 -3574.1976 0 15300 -3574.1976 -3574.1976 -0.00017016179 -0.00023753921 -0.00011033586 -0.00016261031 -3574.1976 0 15345 -3574.1976 -3574.1976 9.6386154e-06 4.4743736e-06 1.9856883e-05 4.5845898e-06 -3574.1976 0 Loop time of 1.88784 on 1 procs for 879 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 = -3574.19603799 -3574.19755848 -3574.19755848 Force two-norm initial, final = 3.41367 5.76123e-08 Force max component initial, final = 2.7419 2.09713e-08 Final line search alpha, max atom move = 1 2.09713e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4797 | 1.4797 | 1.4797 | 0.0 | 78.38 Neigh | 0.13132 | 0.13132 | 0.13132 | 0.0 | 6.96 Comm | 0.075566 | 0.075566 | 0.075566 | 0.0 | 4.00 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.2001 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15345 -3574.0022 -3574.0022 923.01909 -1141.4124 1478.9385 2431.5312 -3574.0022 0 15400 -3574.0036 -3574.0036 116.2748 -103.185 443.7294 8.2800085 -3574.0036 0 15500 -3574.0037 -3574.0037 -5.6237674 -0.67462972 -13.091875 -3.1047981 -3574.0037 0 15600 -3574.0037 -3574.0037 -5.5743178 -4.8990303 -11.229002 -0.59492105 -3574.0037 0 15700 -3574.0037 -3574.0037 -0.59431693 -1.5817145 -0.18125542 -0.019980918 -3574.0037 0 15800 -3574.0037 -3574.0037 -0.41509086 -0.1495788 -0.71638786 -0.37930593 -3574.0037 0 15900 -3574.0037 -3574.0037 -0.013283214 -0.092832636 0.079689338 -0.026706345 -3574.0037 0 16000 -3574.0037 -3574.0037 0.17487752 0.062902726 0.22605659 0.23567323 -3574.0037 0 16100 -3574.0037 -3574.0037 0.00012842017 -0.0052296971 -0.029319691 0.034934648 -3574.0037 0 16200 -3574.0037 -3574.0037 0.0026659431 0.002737929 0.0025898524 0.0026700478 -3574.0037 0 16300 -3574.0037 -3574.0037 -0.00035470937 0.0023882924 -0.0063563132 0.0029038927 -3574.0037 0 16400 -3574.0037 -3574.0037 3.6200943e-06 -0.00025007362 0.00030942902 -4.8495116e-05 -3574.0037 0 16496 -3574.0037 -3574.0037 1.2431681e-07 1.3311073e-07 2.250047e-07 1.4835003e-08 -3574.0037 0 Loop time of 1.87051 on 1 procs for 1151 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 = -3574.00219016 -3574.00368758 -3574.00368758 Force two-norm initial, final = 3.33669 5.08498e-10 Force max component initial, final = 2.56805 2.3764e-10 Final line search alpha, max atom move = 1 2.3764e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 80.30 Neigh | 0.117 | 0.117 | 0.117 | 0.0 | 6.25 Comm | 0.071566 | 0.071566 | 0.071566 | 0.0 | 3.83 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.06 Other | | 0.1786 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16496 -3573.805 -3573.805 939.987 -1104.1617 1448.258 2475.8646 -3573.805 0 16500 -3573.8053 -3573.8053 -1769.1868 -3256.543 -2147.2631 96.24562 -3573.8053 0 16600 -3573.8065 -3573.8065 17.110752 16.091781 15.516366 19.72411 -3573.8065 0 16700 -3573.8065 -3573.8065 0.86997941 -0.58943825 3.375167 -0.17579051 -3573.8065 0 16800 -3573.8065 -3573.8065 -2.7475868 -3.4975648 -4.4550536 -0.29014193 -3573.8065 0 16900 -3573.8065 -3573.8065 -0.011688808 -0.14676896 0.24553481 -0.13383227 -3573.8065 0 17000 -3573.8065 -3573.8065 -0.2883742 -0.37596687 -0.23766839 -0.25148735 -3573.8065 0 17100 -3573.8065 -3573.8065 0.19670637 0.11060759 0.34979745 0.12971407 -3573.8065 0 17200 -3573.8065 -3573.8065 -0.028707241 -0.39868239 0.11498801 0.19757265 -3573.8065 0 17300 -3573.8065 -3573.8065 0.0064909135 -0.00090838109 0.0088649225 0.011516199 -3573.8065 0 17400 -3573.8065 -3573.8065 0.00022801586 -0.00049408106 0.00044703299 0.00073109565 -3573.8065 0 17500 -3573.8065 -3573.8065 1.1262308e-05 3.6525162e-06 2.7245551e-05 2.8888565e-06 -3573.8065 0 17600 -3573.8065 -3573.8065 -1.1401558e-06 -1.8110599e-06 -7.3153497e-06 5.7059423e-06 -3573.8065 0 17700 -3573.8065 -3573.8065 9.3868622e-08 -2.9417975e-07 3.4542445e-07 2.3036117e-07 -3573.8065 0 17777 -3573.8065 -3573.8065 -9.2797699e-09 -1.9925921e-08 5.7399803e-09 -1.3653369e-08 -3573.8065 0 Loop time of 2.45863 on 1 procs for 1281 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 = -3573.80498342 -3573.80652799 -3573.80652799 Force two-norm initial, final = 3.34749 4.11908e-11 Force max component initial, final = 2.61496 2.10468e-11 Final line search alpha, max atom move = 1 2.10468e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9833 | 1.9833 | 1.9833 | 0.0 | 80.67 Neigh | 0.13342 | 0.13342 | 0.13342 | 0.0 | 5.43 Comm | 0.091616 | 0.091616 | 0.091616 | 0.0 | 3.73 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.06 Other | | 0.2485 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59884 ave 59884 max 59884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59884 Ave neighs/atom = 516.241 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17777 -3573.6057 -3573.6057 1061.2151 -957.64798 1568.1904 2573.103 -3573.6057 0 17800 -3573.6071 -3573.6071 598.64032 582.04576 636.91495 576.96027 -3573.6071 0 17900 -3573.6073 -3573.6073 0.79787364 -1.0215349 0.27160902 3.1435468 -3573.6073 0 18000 -3573.6073 -3573.6073 0.86927366 -0.23627332 -1.1022427 3.946337 -3573.6073 0 18100 -3573.6073 -3573.6073 -0.26290953 0.89779367 -1.0292962 -0.65722605 -3573.6073 0 18200 -3573.6073 -3573.6073 0.029524587 0.014792182 0.025444027 0.048337554 -3573.6073 0 18300 -3573.6073 -3573.6073 -0.0001692611 0.0023303503 -0.0023086025 -0.0005295311 -3573.6073 0 18400 -3573.6073 -3573.6073 -8.7394077e-06 -9.3381139e-06 -1.9280951e-06 -1.4952014e-05 -3573.6073 0 18500 -3573.6073 -3573.6073 1.1085119e-07 1.9431329e-07 5.554298e-07 -4.1718951e-07 -3573.6073 0 18600 -3573.6073 -3573.6073 4.3357109e-08 3.6256633e-08 5.9923648e-08 3.3891045e-08 -3573.6073 0 18604 -3573.6073 -3573.6073 2.7249739e-08 7.2487848e-08 2.932877e-08 -2.0067402e-08 -3573.6073 0 Loop time of 1.6192 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.60570308 -3573.6073222 -3573.6073222 Force two-norm initial, final = 3.4417 9.98116e-11 Force max component initial, final = 2.71776 7.65682e-11 Final line search alpha, max atom move = 1 7.65682e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2343 | 1.2343 | 1.2343 | 0.0 | 76.23 Neigh | 0.16124 | 0.16124 | 0.16124 | 0.0 | 9.96 Comm | 0.060876 | 0.060876 | 0.060876 | 0.0 | 3.76 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.06 Other | | 0.1615 | | | 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 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 : 18604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18604 -3573.4054 -3573.4054 958.6047 -1029.8044 1380.0201 2525.5984 -3573.4054 0 18700 -3573.4071 -3573.4071 13.735089 -2.3893745 19.484281 24.11036 -3573.4071 0 18800 -3573.4071 -3573.4071 0.97182203 0.28134561 1.892913 0.74120753 -3573.4071 0 18900 -3573.4071 -3573.4071 0.14646128 -0.85835574 2.4871661 -1.1894265 -3573.4071 0 19000 -3573.4071 -3573.4071 0.28121238 -0.68870237 -0.20926745 1.7416069 -3573.4071 0 19100 -3573.4071 -3573.4071 0.20563532 0.24477947 0.20321245 0.16891402 -3573.4071 0 19200 -3573.4071 -3573.4071 -0.036349302 -0.063074326 -0.072007011 0.02603343 -3573.4071 0 19300 -3573.4071 -3573.4071 -0.067854192 -0.053264075 -0.045655236 -0.10464326 -3573.4071 0 19386 -3573.4071 -3573.4071 -0.033865596 -0.077786488 -0.0238503 4.0001544e-05 -3573.4071 0 Loop time of 1.47962 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.40540283 -3573.40705915 -3573.40705915 Force two-norm initial, final = 3.33414 8.63291e-05 Force max component initial, final = 2.66769 8.21684e-05 Final line search alpha, max atom move = 1 8.21684e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 75.78 Neigh | 0.15743 | 0.15743 | 0.15743 | 0.0 | 10.64 Comm | 0.056035 | 0.056035 | 0.056035 | 0.0 | 3.79 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.1438 | | | 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 128 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 : 19386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19386 -3573.2053 -3573.2053 960.38629 -992.48014 1342.6503 2530.9887 -3573.2053 0 19400 -3573.2066 -3573.2066 -52.05022 -122.14541 54.44599 -88.451238 -3573.2066 0 19500 -3573.2069 -3573.2069 -69.985833 -21.992271 -138.85696 -49.108267 -3573.2069 0 19600 -3573.2069 -3573.2069 -2.8568001 -3.243771 -5.219753 -0.10687623 -3573.2069 0 19700 -3573.2069 -3573.2069 0.9650771 2.4751541 -0.16477846 0.58485565 -3573.2069 0 19800 -3573.2069 -3573.2069 -0.41623404 -0.77303689 -2.0160593 1.5403941 -3573.2069 0 19900 -3573.2069 -3573.2069 -0.04173376 -0.20856591 0.4420111 -0.35864646 -3573.2069 0 20000 -3573.2069 -3573.2069 -0.0057370471 -0.02307411 0.024968078 -0.019105109 -3573.2069 0 20100 -3573.2069 -3573.2069 0.00021982892 -0.0044206189 0.002514163 0.0025659426 -3573.2069 0 20200 -3573.2069 -3573.2069 6.4718506e-05 -0.00057575041 0.00077613512 -6.2291901e-06 -3573.2069 0 20300 -3573.2069 -3573.2069 2.9610502e-07 2.5450667e-07 2.2530146e-07 4.0850694e-07 -3573.2069 0 20353 -3573.2069 -3573.2069 -1.7944741e-08 -4.2765623e-09 -3.6904377e-08 -1.2653285e-08 -3573.2069 0 Loop time of 1.8228 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.20527513 -3573.20687137 -3573.20687137 Force two-norm initial, final = 3.30939 8.51657e-11 Force max component initial, final = 2.67349 3.89829e-11 Final line search alpha, max atom move = 1 3.89829e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 75.98 Neigh | 0.19142 | 0.19142 | 0.19142 | 0.0 | 10.50 Comm | 0.068404 | 0.068404 | 0.068404 | 0.0 | 3.75 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.06 Other | | 0.1766 | | | 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 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 : 20353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20353 -3573.0057 -3573.0057 1178.1776 -837.16324 1317.8569 3053.839 -3573.0057 0 20400 -3573.0074 -3573.0074 -46.133152 -222.44825 86.753605 -2.7048161 -3573.0074 0 20500 -3573.0074 -3573.0074 -2.8900633 -2.1033618 -2.4059641 -4.1608638 -3573.0074 0 20600 -3573.0074 -3573.0074 6.9530408 19.051892 8.9807583 -7.1735283 -3573.0074 0 20700 -3573.0074 -3573.0074 1.3876058 2.0746418 1.2129832 0.8751926 -3573.0074 0 20800 -3573.0074 -3573.0074 -0.33855561 0.34929699 -1.215566 -0.14939784 -3573.0074 0 20900 -3573.0074 -3573.0074 -0.050811746 0.083985192 -0.29389612 0.057475689 -3573.0074 0 21000 -3573.0074 -3573.0074 -0.0016899397 -0.0085358782 -0.0015557369 0.005021796 -3573.0074 0 21100 -3573.0074 -3573.0074 -0.0039624485 -0.0078608033 -0.0073603608 0.0033338186 -3573.0074 0 21200 -3573.0074 -3573.0074 -1.7437781e-07 -1.7410674e-06 6.5420962e-07 5.6372431e-07 -3573.0074 0 21243 -3573.0074 -3573.0074 3.1611034e-07 -1.1779124e-08 5.3532895e-07 4.2478119e-07 -3573.0074 0 Loop time of 1.59376 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.0056635 -3573.00743163 -3573.00743163 Force two-norm initial, final = 3.71967 7.90975e-10 Force max component initial, final = 3.2259 5.65508e-10 Final line search alpha, max atom move = 1 5.65508e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 78.33 Neigh | 0.1263 | 0.1263 | 0.1263 | 0.0 | 7.92 Comm | 0.059317 | 0.059317 | 0.059317 | 0.0 | 3.72 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1585 | | | 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 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 : 21243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21243 -3572.808 -3572.808 952.90585 -918.32614 1266.1987 2510.845 -3572.808 0 21300 -3572.8095 -3572.8095 172.28498 72.579486 276.76489 167.51055 -3572.8095 0 21400 -3572.8096 -3572.8096 10.430396 8.5915591 54.650075 -31.950445 -3572.8096 0 21500 -3572.8096 -3572.8096 7.3983995 5.8393243 2.272798 14.083076 -3572.8096 0 21600 -3572.8096 -3572.8096 0.35358425 0.47145845 0.36067013 0.22862415 -3572.8096 0 21700 -3572.8096 -3572.8096 -0.23180377 0.020470712 -0.37245446 -0.34342754 -3572.8096 0 21778 -3572.8096 -3572.8096 0.061531272 0.051764806 0.014589751 0.11823926 -3572.8096 0 Loop time of 1.04796 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.80804159 -3572.8096056 -3572.8096056 Force two-norm initial, final = 3.23216 0.000176415 Force max component initial, final = 2.65243 0.000124906 Final line search alpha, max atom move = 1 0.000124906 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73814 | 0.73814 | 0.73814 | 0.0 | 70.44 Neigh | 0.17458 | 0.17458 | 0.17458 | 0.0 | 16.66 Comm | 0.041269 | 0.041269 | 0.041269 | 0.0 | 3.94 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.06 Other | | 0.09325 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21778 -3572.6122 -3572.6122 944.61417 -882.27411 1227.022 2489.0946 -3572.6122 0 21800 -3572.6136 -3572.6136 -387.50792 -12.773337 -594.47326 -555.27717 -3572.6136 0 21900 -3572.6137 -3572.6137 -31.109921 -56.269873 -29.166936 -7.8929525 -3572.6137 0 22000 -3572.6138 -3572.6138 0.084743963 -0.034296312 -1.2331055 1.5216337 -3572.6138 0 22100 -3572.6138 -3572.6138 -0.6027878 -0.85138437 -2.0260406 1.0690615 -3572.6138 0 22186 -3572.6138 -3572.6138 -0.0039186342 -0.012964538 0.011135608 -0.0099269728 -3572.6138 0 Loop time of 0.856869 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.61222241 -3572.61375497 -3572.61375497 Force two-norm initial, final = 3.18298 3.13874e-05 Force max component initial, final = 2.62955 1.36969e-05 Final line search alpha, max atom move = 1 1.36969e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58577 | 0.58577 | 0.58577 | 0.0 | 68.36 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 18.72 Comm | 0.034317 | 0.034317 | 0.034317 | 0.0 | 4.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.06 Other | | 0.07578 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 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 : 22186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22186 -3572.4191 -3572.4191 932.93204 -846.68957 1186.9449 2458.5408 -3572.4191 0 22200 -3572.4203 -3572.4203 100.67309 521.36628 -16.51886 -202.82814 -3572.4203 0 22300 -3572.4205 -3572.4205 19.456623 58.749662 -0.77266682 0.39287506 -3572.4205 0 22400 -3572.4205 -3572.4205 2.9809493 7.1209259 -1.6600973 3.4820193 -3572.4205 0 22500 -3572.4205 -3572.4205 -0.80607044 1.6276094 -4.1308966 0.085075899 -3572.4205 0 22600 -3572.4205 -3572.4205 0.14912968 0.31714042 0.1338093 -0.0035606715 -3572.4205 0 22618 -3572.4205 -3572.4205 0.11651218 0.1020963 0.11710136 0.13033888 -3572.4205 0 Loop time of 0.864434 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.41905338 -3572.42054447 -3572.42054447 Force two-norm initial, final = 3.12555 0.000263988 Force max component initial, final = 2.59736 0.000137697 Final line search alpha, max atom move = 1 0.000137697 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62291 | 0.62291 | 0.62291 | 0.0 | 72.06 Neigh | 0.12677 | 0.12677 | 0.12677 | 0.0 | 14.67 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 3.87 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.06 Other | | 0.08064 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22618 -3572.2291 -3572.2291 918.42256 -811.29916 1146.2229 2420.344 -3572.2291 0 22700 -3572.2306 -3572.2306 -21.238372 8.0294627 -38.816613 -32.927966 -3572.2306 0 22800 -3572.2306 -3572.2306 -2.976302 -2.8589919 -3.894615 -2.1752992 -3572.2306 0 22900 -3572.2306 -3572.2306 3.0166794 6.4905155 0.69759212 1.8619304 -3572.2306 0 23000 -3572.2306 -3572.2306 -0.12754725 -0.16955136 -0.13463603 -0.078454353 -3572.2306 0 23100 -3572.2306 -3572.2306 -0.038234909 -0.059211049 -0.041784348 -0.01370933 -3572.2306 0 23200 -3572.2306 -3572.2306 -0.04606692 -0.1052911 -0.0096560655 -0.023253591 -3572.2306 0 23300 -3572.2306 -3572.2306 -0.017724145 -0.0090956192 -0.023318952 -0.020757863 -3572.2306 0 23400 -3572.2306 -3572.2306 0.0018493673 0.002254415 0.0020329762 0.0012607107 -3572.2306 0 23478 -3572.2306 -3572.2306 -1.609858e-06 -2.3048649e-06 -3.8408168e-06 1.3161078e-06 -3572.2306 0 Loop time of 1.62442 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.22914342 -3572.23058467 -3572.23058467 Force two-norm initial, final = 3.06081 5.16566e-09 Force max component initial, final = 2.5571 4.05793e-09 Final line search alpha, max atom move = 1 4.05793e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 76.34 Neigh | 0.16231 | 0.16231 | 0.16231 | 0.0 | 9.99 Comm | 0.060907 | 0.060907 | 0.060907 | 0.0 | 3.75 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.07 Other | | 0.1599 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23478 -3572.0431 -3572.0431 900.89926 -776.51428 1104.6372 2374.5748 -3572.0431 0 23500 -3572.0443 -3572.0443 -223.31549 -517.63838 -375.81399 223.50591 -3572.0443 0 23600 -3572.0444 -3572.0444 1.6732045 9.9316897 0.49337445 -5.4054507 -3572.0444 0 23700 -3572.0444 -3572.0444 0.56918315 -0.29397953 -3.8578556 5.8593846 -3572.0444 0 23800 -3572.0444 -3572.0444 0.71143189 0.58847559 0.75601292 0.78980717 -3572.0444 0 23900 -3572.0444 -3572.0444 -0.022433369 -0.19711387 0.12330061 0.0065131602 -3572.0444 0 24000 -3572.0444 -3572.0444 -0.0096270071 -0.01321074 -0.0012535676 -0.014416714 -3572.0444 0 24100 -3572.0444 -3572.0444 -0.00031128542 -0.00019867774 0.002223817 -0.0029589955 -3572.0444 0 24200 -3572.0444 -3572.0444 -2.0098355e-05 2.0914237e-06 -4.3177831e-05 -1.920866e-05 -3572.0444 0 24273 -3572.0444 -3572.0444 -3.2453036e-07 -6.3808611e-07 -2.9153198e-07 -4.3972979e-08 -3572.0444 0 Loop time of 1.43132 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 = -3572.04305068 -3572.04443496 -3572.04443496 Force two-norm initial, final = 2.98887 7.79931e-10 Force max component initial, final = 2.50883 6.74199e-10 Final line search alpha, max atom move = 1 6.74199e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 78.50 Neigh | 0.10984 | 0.10984 | 0.10984 | 0.0 | 7.67 Comm | 0.052842 | 0.052842 | 0.052842 | 0.0 | 3.69 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1439 | | | 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: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24273 -3571.8615 -3571.8615 990.07813 -700.61956 1282.1563 2388.6976 -3571.8615 0 24300 -3571.8627 -3571.8627 -195.14215 -514.55349 84.382841 -155.25578 -3571.8627 0 24400 -3571.8628 -3571.8628 -6.4738202 -10.373859 -0.60808199 -8.4395196 -3571.8628 0 24500 -3571.8628 -3571.8628 -0.14924662 2.7530835 -0.99959189 -2.2012315 -3571.8628 0 24600 -3571.8628 -3571.8628 -0.30012447 0.29406902 -0.4080147 -0.78642773 -3571.8628 0 24700 -3571.8628 -3571.8628 0.19206061 0.39605481 -0.023757443 0.20388447 -3571.8628 0 24800 -3571.8628 -3571.8628 0.053395446 -0.038378988 0.081627091 0.11693824 -3571.8628 0 24900 -3571.8628 -3571.8628 -0.0013783626 0.038221263 -0.033255652 -0.0091006981 -3571.8628 0 25000 -3571.8628 -3571.8628 -0.00086221501 -0.013466091 -0.011197414 0.02207686 -3571.8628 0 25031 -3571.8628 -3571.8628 -0.003516038 -0.0034181404 -0.0033297427 -0.003800231 -3571.8628 0 Loop time of 1.48743 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.86145784 -3571.86282023 -3571.86282023 Force two-norm initial, final = 3.05577 6.54933e-06 Force max component initial, final = 2.52384 4.01522e-06 Final line search alpha, max atom move = 1 4.01522e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 74.91 Neigh | 0.17064 | 0.17064 | 0.17064 | 0.0 | 11.47 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 3.80 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1449 | | | 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: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25031 -3571.6848 -3571.6848 858.08154 -707.60626 1018.9622 2262.8887 -3571.6848 0 25100 -3571.686 -3571.686 164.40528 45.672809 329.22778 118.31525 -3571.686 0 25200 -3571.686 -3571.686 0.92062884 1.4907916 4.0718 -2.8007051 -3571.686 0 25300 -3571.686 -3571.686 -1.1512498 -2.4657526 -0.6369229 -0.35107383 -3571.686 0 25333 -3571.686 -3571.686 -0.49698399 -0.88035903 -0.73293539 0.12234245 -3571.686 0 Loop time of 0.626726 on 1 procs for 302 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.68475986 -3571.68601223 -3571.68601223 Force two-norm initial, final = 2.82513 0.00136378 Force max component initial, final = 2.39101 0.000930248 Final line search alpha, max atom move = 1 0.000930248 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41539 | 0.41539 | 0.41539 | 0.0 | 66.28 Neigh | 0.13269 | 0.13269 | 0.13269 | 0.0 | 21.17 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 4.06 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.05 Other | | 0.0528 | | | 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: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 Neighbor list builds = 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 : 25333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25333 -3571.5132 -3571.5132 833.14501 -674.80169 975.42523 2198.8115 -3571.5132 0 25400 -3571.5144 -3571.5144 -24.036322 110.1662 -198.50428 16.229112 -3571.5144 0 25500 -3571.5144 -3571.5144 0.70701625 -11.959147 8.711686 5.3685098 -3571.5144 0 25600 -3571.5144 -3571.5144 -4.1260067 -1.9878195 3.3682846 -13.758485 -3571.5144 0 25700 -3571.5144 -3571.5144 -0.032879022 -0.090298558 -0.042239529 0.03390102 -3571.5144 0 25730 -3571.5144 -3571.5144 0.098781859 0.12297169 0.044914757 0.12845914 -3571.5144 0 Loop time of 0.823152 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.51323401 -3571.51441481 -3571.51441481 Force two-norm initial, final = 2.73565 0.000253692 Force max component initial, final = 2.32338 0.000135736 Final line search alpha, max atom move = 1 0.000135736 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55855 | 0.55855 | 0.55855 | 0.0 | 67.86 Neigh | 0.15967 | 0.15967 | 0.15967 | 0.0 | 19.40 Comm | 0.03277 | 0.03277 | 0.03277 | 0.0 | 3.98 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.06 Other | | 0.07158 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 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 : 25730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25730 -3571.3474 -3571.3474 971.30201 -601.46448 1162.2779 2353.0926 -3571.3474 0 25800 -3571.3486 -3571.3486 -43.774421 -143.51065 -161.93719 174.12457 -3571.3486 0 25900 -3571.3486 -3571.3486 1.9982205 3.0701327 2.4351961 0.48933271 -3571.3486 0 26000 -3571.3486 -3571.3486 0.44360937 2.26623 -0.55921208 -0.37618976 -3571.3486 0 26100 -3571.3486 -3571.3486 0.0056128411 0.10811001 -0.021721928 -0.069549554 -3571.3486 0 26200 -3571.3486 -3571.3486 9.7360907e-05 0.00037711379 0.00021683173 -0.0003018628 -3571.3486 0 26300 -3571.3486 -3571.3486 2.1549187e-07 -3.8539873e-07 1.6856751e-06 -6.5380073e-07 -3571.3486 0 26356 -3571.3486 -3571.3486 2.051706e-08 -7.7376285e-09 -8.470597e-08 1.5399478e-07 -3571.3486 0 Loop time of 1.19555 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.34741985 -3571.34861019 -3571.34861019 Force two-norm initial, final = 2.93058 3.25076e-10 Force max component initial, final = 2.48648 1.62724e-10 Final line search alpha, max atom move = 1 1.62724e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86253 | 0.86253 | 0.86253 | 0.0 | 72.14 Neigh | 0.17803 | 0.17803 | 0.17803 | 0.0 | 14.89 Comm | 0.046165 | 0.046165 | 0.046165 | 0.0 | 3.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.108 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 148 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 : 26356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26356 -3571.1878 -3571.1878 778.24101 -607.13301 888.44851 2053.4075 -3571.1878 0 26400 -3571.1888 -3571.1888 -190.96935 -6.8727136 -384.23801 -181.79734 -3571.1888 0 26500 -3571.1889 -3571.1889 7.6590352 -3.8679507 16.274884 10.570172 -3571.1889 0 26600 -3571.1889 -3571.1889 3.9042419 0.094284541 4.9119433 6.706498 -3571.1889 0 26682 -3571.1889 -3571.1889 -0.13047419 -0.04480474 -0.15369941 -0.19291843 -3571.1889 0 Loop time of 0.73516 on 1 procs for 326 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.18783571 -3571.18886275 -3571.18886275 Force two-norm initial, final = 2.5395 0.000654427 Force max component initial, final = 2.16989 0.000203861 Final line search alpha, max atom move = 1 0.000203861 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48003 | 0.48003 | 0.48003 | 0.0 | 65.30 Neigh | 0.16212 | 0.16212 | 0.16212 | 0.0 | 22.05 Comm | 0.029663 | 0.029663 | 0.029663 | 0.0 | 4.03 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.05 Other | | 0.06284 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26682 -3571.0344 -3571.0344 748.30133 -574.67378 844.80869 1974.7691 -3571.0344 0 26700 -3571.0353 -3571.0353 -60.337046 68.44849 -15.134096 -234.32553 -3571.0353 0 26800 -3571.0354 -3571.0354 1.3008433 52.600496 52.253591 -100.95156 -3571.0354 0 26900 -3571.0354 -3571.0354 2.0730061 0.59775028 4.1800963 1.4411719 -3571.0354 0 27000 -3571.0354 -3571.0354 -0.11784306 -0.18489919 -0.17013272 0.0015027389 -3571.0354 0 27100 -3571.0354 -3571.0354 -0.24400774 -0.084837008 -1.3164532 0.66926693 -3571.0354 0 27186 -3571.0354 -3571.0354 -0.16905805 -0.52208392 -0.040550659 0.055460421 -3571.0354 0 Loop time of 0.965894 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.03442399 -3571.03537304 -3571.03537304 Force two-norm initial, final = 2.43601 0.000620197 Force max component initial, final = 2.08685 0.000551739 Final line search alpha, max atom move = 1 0.000551739 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72308 | 0.72308 | 0.72308 | 0.0 | 74.86 Neigh | 0.11197 | 0.11197 | 0.11197 | 0.0 | 11.59 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 3.82 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.09323 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27186 -3570.8876 -3570.8876 716.9728 -543.01242 801.30642 1892.6244 -3570.8876 0 27200 -3570.8883 -3570.8883 -5.9962246 -28.128371 67.322234 -57.182537 -3570.8883 0 27300 -3570.8884 -3570.8884 -3.0768523 -10.211458 2.7689092 -1.7880078 -3570.8884 0 27400 -3570.8884 -3570.8884 -1.3311404 -1.0595713 -1.4443482 -1.4895016 -3570.8884 0 27500 -3570.8884 -3570.8884 0.76875278 4.5655437 -2.3958402 0.13655485 -3570.8884 0 27600 -3570.8884 -3570.8884 -0.025422037 -0.05237214 -0.014901492 -0.0089924792 -3570.8884 0 27700 -3570.8884 -3570.8884 -4.3413799e-08 -6.5941069e-08 -1.795897e-08 -4.6341359e-08 -3570.8884 0 27726 -3570.8884 -3570.8884 -4.0831315e-07 -6.5799673e-07 -2.8692357e-07 -2.8001916e-07 -3570.8884 0 Loop time of 1.00751 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 = -3570.88755565 -3570.88842589 -3570.88842589 Force two-norm initial, final = 2.32933 9.01359e-10 Force max component initial, final = 2.0001 6.95391e-10 Final line search alpha, max atom move = 1 6.95391e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7543 | 0.7543 | 0.7543 | 0.0 | 74.87 Neigh | 0.11822 | 0.11822 | 0.11822 | 0.0 | 11.73 Comm | 0.038538 | 0.038538 | 0.038538 | 0.0 | 3.83 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.09567 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 27726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27726 -3570.7475 -3570.7475 684.51241 -510.70674 757.64766 1806.5963 -3570.7475 0 27800 -3570.7483 -3570.7483 -38.467622 -25.646999 -54.723618 -35.03225 -3570.7483 0 27900 -3570.7483 -3570.7483 4.7839149 1.5006615 6.9548379 5.8962453 -3570.7483 0 28000 -3570.7483 -3570.7483 -1.9061453 -1.7383305 -1.5744572 -2.4056481 -3570.7483 0 28100 -3570.7483 -3570.7483 -0.0012177213 -0.019503265 0.010723129 0.005126972 -3570.7483 0 28200 -3570.7483 -3570.7483 -0.0016333795 -0.001448765 -0.0023727808 -0.0010785926 -3570.7483 0 28300 -3570.7483 -3570.7483 -2.7330592e-05 -0.00017109776 -2.9969018e-05 0.000119075 -3570.7483 0 28400 -3570.7483 -3570.7483 -8.0879251e-08 1.922821e-07 -2.8906961e-07 -1.4585024e-07 -3570.7483 0 28435 -3570.7483 -3570.7483 4.1372557e-09 4.6103438e-09 2.7411936e-08 -1.9610513e-08 -3570.7483 0 Loop time of 1.32638 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.74748582 -3570.74827798 -3570.74827798 Force two-norm initial, final = 2.21866 1.74027e-10 Force max component initial, final = 1.90924 4.93277e-11 Final line search alpha, max atom move = 1 4.93277e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 77.64 Neigh | 0.11364 | 0.11364 | 0.11364 | 0.0 | 8.57 Comm | 0.04917 | 0.04917 | 0.04917 | 0.0 | 3.71 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.1327 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 28435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28435 -3570.6144 -3570.6144 650.6703 -479.26245 713.89794 1717.3754 -3570.6144 0 28500 -3570.6151 -3570.6151 37.825904 4.2136506 95.473717 13.790346 -3570.6151 0 28600 -3570.6152 -3570.6152 -1.0590462 2.0653824 -0.11034029 -5.1321807 -3570.6152 0 28700 -3570.6152 -3570.6152 -0.68877449 -0.89101358 -0.12996729 -1.0453426 -3570.6152 0 28800 -3570.6152 -3570.6152 -0.14803907 -1.1268011 0.63938992 0.043294014 -3570.6152 0 28900 -3570.6152 -3570.6152 0.01188552 0.0081136679 0.1100443 -0.08250141 -3570.6152 0 28997 -3570.6152 -3570.6152 0.001975681 -0.0044503496 0.0029609081 0.0074164846 -3570.6152 0 Loop time of 1.04454 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 = -3570.6144448 -3570.61515997 -3570.61515997 Force two-norm initial, final = 2.10504 1.08251e-05 Force max component initial, final = 1.815 7.83805e-06 Final line search alpha, max atom move = 1 7.83805e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78929 | 0.78929 | 0.78929 | 0.0 | 75.56 Neigh | 0.11535 | 0.11535 | 0.11535 | 0.0 | 11.04 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 3.79 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.09954 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 28997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28997 -3570.4886 -3570.4886 615.73639 -448.14663 670.13084 1625.225 -3570.4886 0 29000 -3570.4887 -3570.4887 565.29013 290.99011 160.42684 1244.4534 -3570.4887 0 29100 -3570.4893 -3570.4893 19.216353 46.737255 -14.156428 25.068231 -3570.4893 0 29200 -3570.4893 -3570.4893 -1.2404758 3.5140816 -5.4407611 -1.7947477 -3570.4893 0 29300 -3570.4893 -3570.4893 0.20957579 0.72055866 -0.36227363 0.27044234 -3570.4893 0 29400 -3570.4893 -3570.4893 0.018286096 0.0094544358 0.086371839 -0.040967987 -3570.4893 0 29500 -3570.4893 -3570.4893 0.00011411283 0.00070476137 -0.00011870334 -0.00024371953 -3570.4893 0 29600 -3570.4893 -3570.4893 7.0636236e-06 2.1895932e-05 3.9943143e-07 -1.1044922e-06 -3570.4893 0 29700 -3570.4893 -3570.4893 2.4180151e-06 3.7622917e-06 5.0615643e-06 -1.5698108e-06 -3570.4893 0 29800 -3570.4893 -3570.4893 5.8291279e-07 4.9939967e-07 3.041866e-07 9.4515211e-07 -3570.4893 0 29886 -3570.4893 -3570.4893 -6.5726802e-08 1.7997093e-07 4.1049188e-08 -4.1820053e-07 -3570.4893 0 Loop time of 1.71404 on 1 procs for 889 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 = -3570.48863873 -3570.4892787 -3570.4892787 Force two-norm initial, final = 1.98862 5.12146e-10 Force max component initial, final = 1.71766 4.41983e-10 Final line search alpha, max atom move = 1 4.41983e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 81.81 Neigh | 0.081439 | 0.081439 | 0.081439 | 0.0 | 4.75 Comm | 0.057026 | 0.057026 | 0.057026 | 0.0 | 3.33 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.06 Other | | 0.172 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29886 -3570.3703 -3570.3703 579.81453 -417.32956 626.36216 1530.411 -3570.3703 0 29900 -3570.3707 -3570.3707 -36.851388 2.3989807 -13.226336 -99.72681 -3570.3707 0 30000 -3570.3708 -3570.3708 5.7395733 10.545473 11.455868 -4.7826207 -3570.3708 0 30100 -3570.3708 -3570.3708 0.91309039 0.65712667 0.65700424 1.4251403 -3570.3708 0 30200 -3570.3708 -3570.3708 0.50970446 0.85891604 -0.51334021 1.1835376 -3570.3708 0 30300 -3570.3708 -3570.3708 0.0061344496 0.027169188 -0.0049797645 -0.0037860749 -3570.3708 0 30400 -3570.3708 -3570.3708 0.0018241883 0.0014343309 0.0020507509 0.0019874831 -3570.3708 0 30473 -3570.3708 -3570.3708 -0.00088720386 -0.0013845688 -0.00061931254 -0.00065773025 -3570.3708 0 Loop time of 1.05423 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.37025205 -3570.37081915 -3570.37081915 Force two-norm initial, final = 1.86965 1.76498e-06 Force max component initial, final = 1.61749 1.46339e-06 Final line search alpha, max atom move = 1 1.46339e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79737 | 0.79737 | 0.79737 | 0.0 | 75.64 Neigh | 0.11622 | 0.11622 | 0.11622 | 0.0 | 11.02 Comm | 0.039862 | 0.039862 | 0.039862 | 0.0 | 3.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.09997 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 30473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30473 -3570.2594 -3570.2594 543.01136 -386.80895 582.62032 1433.2227 -3570.2594 0 30500 -3570.2599 -3570.2599 12.193972 -207.42948 -16.795589 260.80698 -3570.2599 0 30600 -3570.2599 -3570.2599 -6.3294857 -16.08214 -7.6584343 4.7521176 -3570.2599 0 30700 -3570.2599 -3570.2599 -1.7255858 -2.1333307 -1.5739684 -1.4694583 -3570.2599 0 30800 -3570.2599 -3570.2599 -0.51430985 -0.37969137 -0.7418366 -0.4214016 -3570.2599 0 30900 -3570.2599 -3570.2599 -0.03148112 0.13522881 -0.13678038 -0.092891789 -3570.2599 0 31000 -3570.2599 -3570.2599 -0.0048153729 -0.0059761854 -0.0052372881 -0.0032326453 -3570.2599 0 31100 -3570.2599 -3570.2599 -0.0012694713 -0.00096795476 -0.0011473143 -0.0016931449 -3570.2599 0 31200 -3570.2599 -3570.2599 -6.5384028e-06 -7.9204369e-06 -5.4182524e-06 -6.2765189e-06 -3570.2599 0 31300 -3570.2599 -3570.2599 2.5232315e-07 2.3920688e-07 5.1737613e-07 3.864479e-10 -3570.2599 0 31348 -3570.2599 -3570.2599 1.3363403e-07 -2.7773807e-07 5.952115e-07 8.3428656e-08 -3570.2599 0 Loop time of 1.54311 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.25944924 -3570.25994632 -3570.25994632 Force two-norm initial, final = 1.74841 7.05383e-10 Force max component initial, final = 1.51481 6.29104e-10 Final line search alpha, max atom move = 1 6.29104e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 78.81 Neigh | 0.11206 | 0.11206 | 0.11206 | 0.0 | 7.26 Comm | 0.057806 | 0.057806 | 0.057806 | 0.0 | 3.75 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.07 Other | | 0.1559 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 31348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31348 -3570.1564 -3570.1564 450.6176 -509.17695 535.85291 1325.1768 -3570.1564 0 31400 -3570.1568 -3570.1568 -42.499011 -150.22462 -51.377075 74.104665 -3570.1568 0 31500 -3570.1568 -3570.1568 3.6987904 2.3470633 10.309045 -1.5597376 -3570.1568 0 31600 -3570.1569 -3570.1569 -1.8772134 -2.3424541 -1.496906 -1.79228 -3570.1569 0 31700 -3570.1569 -3570.1569 0.0016198368 -0.022186678 -0.025504444 0.052550632 -3570.1569 0 31750 -3570.1569 -3570.1569 0.0052752766 -0.094461679 -0.016557988 0.1268455 -3570.1569 0 Loop time of 0.870557 on 1 procs for 402 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.15642407 -3570.15685023 -3570.15685023 Force two-norm initial, final = 1.66033 0.000205913 Force max component initial, final = 1.40064 0.000134068 Final line search alpha, max atom move = 1 0.000134068 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59429 | 0.59429 | 0.59429 | 0.0 | 68.27 Neigh | 0.16283 | 0.16283 | 0.16283 | 0.0 | 18.70 Comm | 0.034866 | 0.034866 | 0.034866 | 0.0 | 4.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.078 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 31750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31750 -3570.0615 -3570.0615 466.65314 -328.04573 495.25003 1232.7551 -3570.0615 0 31800 -3570.0618 -3570.0618 -71.223653 -8.2154391 -26.1776 -179.27792 -3570.0618 0 31900 -3570.0618 -3570.0618 1.8875399 6.6575987 3.3246424 -4.3196215 -3570.0618 0 32000 -3570.0618 -3570.0618 0.08735581 0.47373603 -0.042642823 -0.16902578 -3570.0618 0 32100 -3570.0618 -3570.0618 -0.49385165 -0.48644285 -0.60766445 -0.38744765 -3570.0618 0 32200 -3570.0618 -3570.0618 -0.13795036 -0.16472685 -0.051633742 -0.1974905 -3570.0618 0 32300 -3570.0618 -3570.0618 -0.006952664 -0.002898876 -0.013638122 -0.0043209943 -3570.0618 0 32400 -3570.0618 -3570.0618 0.00019743773 0.0011285685 -0.0018425323 0.001306277 -3570.0618 0 32500 -3570.0618 -3570.0618 7.135613e-07 -1.4350897e-06 -1.0856845e-06 4.6614581e-06 -3570.0618 0 32589 -3570.0618 -3570.0618 -6.9693539e-08 -1.5672442e-07 -4.3554427e-08 -8.8017735e-09 -3570.0618 0 Loop time of 1.56992 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.06146721 -3570.06184963 -3570.06184963 Force two-norm initial, final = 1.50051 1.98692e-10 Force max component initial, final = 1.30298 1.65656e-10 Final line search alpha, max atom move = 1 1.65656e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 78.90 Neigh | 0.1089 | 0.1089 | 0.1089 | 0.0 | 6.94 Comm | 0.058645 | 0.058645 | 0.058645 | 0.0 | 3.74 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.06 Other | | 0.1625 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 32589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32589 -3569.975 -3569.975 426.7746 -299.7688 451.30946 1128.7831 -3569.975 0 32600 -3569.9752 -3569.9752 -82.033076 -117.28622 -100.56363 -28.249372 -3569.9752 0 32700 -3569.9753 -3569.9753 -2.8567425 -5.078894 2.2430515 -5.7343849 -3569.9753 0 32800 -3569.9753 -3569.9753 0.48276189 -1.4155375 1.0731659 1.7906572 -3569.9753 0 32900 -3569.9753 -3569.9753 0.78647205 1.4006497 -1.2206348 2.1794012 -3569.9753 0 33000 -3569.9753 -3569.9753 0.020323715 0.014080072 0.026102891 0.020788183 -3569.9753 0 33100 -3569.9753 -3569.9753 7.8666233e-05 -0.00015900058 0.00019222956 0.00020276971 -3569.9753 0 33200 -3569.9753 -3569.9753 7.9311016e-07 3.9975531e-06 -4.1429554e-06 2.5247328e-06 -3569.9753 0 33210 -3569.9753 -3569.9753 4.4999091e-07 4.4713367e-07 4.750855e-07 4.2775357e-07 -3569.9753 0 Loop time of 1.17525 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.97498664 -3569.97529497 -3569.97529497 Force two-norm initial, final = 1.37306 1.12543e-09 Force max component initial, final = 1.19311 5.02167e-10 Final line search alpha, max atom move = 1 5.02167e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90172 | 0.90172 | 0.90172 | 0.0 | 76.73 Neigh | 0.11089 | 0.11089 | 0.11089 | 0.0 | 9.44 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 3.77 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.1174 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 33210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33210 -3569.8966 -3569.8966 387.3255 -270.23729 407.80319 1024.4106 -3569.8966 0 33300 -3569.8968 -3569.8968 -14.242892 -16.284817 -29.399908 2.9560505 -3569.8968 0 33400 -3569.8968 -3569.8968 0.87948966 0.94386455 0.9314467 0.76315772 -3569.8968 0 33500 -3569.8968 -3569.8968 -0.075809007 -0.37135607 -0.012898762 0.15682781 -3569.8968 0 33600 -3569.8968 -3569.8968 0.042295543 0.003374861 0.15557062 -0.032058847 -3569.8968 0 33700 -3569.8968 -3569.8968 -0.00090639101 -0.0010190284 -0.00072220181 -0.00097794279 -3569.8968 0 33800 -3569.8968 -3569.8968 -8.0849116e-06 -8.5504661e-06 -7.2173867e-06 -8.4868821e-06 -3569.8968 0 33864 -3569.8968 -3569.8968 -8.9602061e-07 4.391335e-07 -2.0156409e-06 -1.1115544e-06 -3569.8968 0 Loop time of 1.16437 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 = -3569.89656205 -3569.89681603 -3569.89681603 Force two-norm initial, final = 1.24502 1.48423e-08 Force max component initial, final = 1.08281 3.33014e-09 Final line search alpha, max atom move = 1 3.33014e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90961 | 0.90961 | 0.90961 | 0.0 | 78.12 Neigh | 0.094307 | 0.094307 | 0.094307 | 0.0 | 8.10 Comm | 0.043793 | 0.043793 | 0.043793 | 0.0 | 3.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1158 | | | 9.94 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 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 : 33864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33864 -3569.8263 -3569.8263 347.40001 -240.90567 364.36821 918.73749 -3569.8263 0 33900 -3569.8265 -3569.8265 -45.868078 17.608717 -89.143156 -66.069794 -3569.8265 0 34000 -3569.8265 -3569.8265 -2.8013634 -1.4234813 -13.003744 6.0231352 -3569.8265 0 34100 -3569.8265 -3569.8265 -2.2471022 -2.8491976 -0.037851578 -3.8542574 -3569.8265 0 34200 -3569.8265 -3569.8265 0.33851228 0.407298 0.16577691 0.44246191 -3569.8265 0 34300 -3569.8265 -3569.8265 -0.099537489 -0.088717964 -0.22717194 0.01727744 -3569.8265 0 34331 -3569.8265 -3569.8265 -0.12989348 -0.040349648 -0.18978366 -0.15954713 -3569.8265 0 Loop time of 0.877785 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.82629629 -3569.82650064 -3569.82650064 Force two-norm initial, final = 1.11575 0.000268692 Force max component initial, final = 0.971127 0.000200608 Final line search alpha, max atom move = 1 0.000200608 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65418 | 0.65418 | 0.65418 | 0.0 | 74.53 Neigh | 0.10686 | 0.10686 | 0.10686 | 0.0 | 12.17 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 3.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.06 Other | | 0.08265 | | | 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 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 : 34331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34331 -3569.7643 -3569.7643 306.93335 -211.79557 320.81607 811.77954 -3569.7643 0 34400 -3569.7644 -3569.7644 -25.434584 -41.83848 -41.127439 6.6621667 -3569.7644 0 34500 -3569.7644 -3569.7644 -0.30626681 -0.77166917 0.2082119 -0.35534315 -3569.7644 0 34600 -3569.7644 -3569.7644 -0.4337248 -0.90214196 -0.43607553 0.03704308 -3569.7644 0 34700 -3569.7644 -3569.7644 0.00075675016 0.0010541896 -0.0010502089 0.0022662698 -3569.7644 0 34800 -3569.7644 -3569.7644 2.750153e-05 0.00011114317 9.587872e-05 -0.0001245173 -3569.7644 0 34900 -3569.7644 -3569.7644 5.5791122e-08 8.9078181e-08 3.5952197e-07 -2.8122679e-07 -3569.7644 0 34948 -3569.7644 -3569.7644 2.6643828e-07 -1.0906751e-07 5.4036907e-07 3.6801327e-07 -3569.7644 0 Loop time of 1.10299 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.76426502 -3569.76442472 -3569.76442472 Force two-norm initial, final = 0.985232 7.27721e-10 Force max component initial, final = 0.858082 5.71196e-10 Final line search alpha, max atom move = 1 5.71196e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86074 | 0.86074 | 0.86074 | 0.0 | 78.04 Neigh | 0.090217 | 0.090217 | 0.090217 | 0.0 | 8.18 Comm | 0.041513 | 0.041513 | 0.041513 | 0.0 | 3.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.1097 | | | 9.94 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 80 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 : 34948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34948 -3569.7105 -3569.7105 266.3762 -182.76716 277.71544 704.18031 -3569.7105 0 35000 -3569.7106 -3569.7106 5.6473761 -15.334182 33.348933 -1.0726229 -3569.7106 0 35100 -3569.7107 -3569.7107 1.910692 -0.015691731 1.601743 4.1460246 -3569.7107 0 35200 -3569.7107 -3569.7107 -2.0555164 -1.2955155 -4.3448912 -0.5261424 -3569.7107 0 35300 -3569.7107 -3569.7107 -0.018097582 -0.027135036 0.012485589 -0.039643299 -3569.7107 0 35400 -3569.7107 -3569.7107 -0.0027941781 -0.011103045 0.0038019135 -0.0010814029 -3569.7107 0 35455 -3569.7107 -3569.7107 0.00059864176 0.00047685727 0.00096802525 0.00035104277 -3569.7107 0 Loop time of 0.959401 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.71053299 -3569.71065322 -3569.71065322 Force two-norm initial, final = 0.854226 1.41243e-06 Force max component initial, final = 0.744354 1.02326e-06 Final line search alpha, max atom move = 1 1.02326e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7262 | 0.7262 | 0.7262 | 0.0 | 75.69 Neigh | 0.10271 | 0.10271 | 0.10271 | 0.0 | 10.71 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 3.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.06 Other | | 0.0934 | | | 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 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 : 35455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35455 -3569.6652 -3569.6652 225.39694 -153.9222 234.49562 595.61739 -3569.6652 0 35500 -3569.6652 -3569.6652 -30.819153 -17.95389 -26.787998 -47.71557 -3569.6652 0 35600 -3569.6652 -3569.6652 1.2585512 0.16921605 -0.44117224 4.0476098 -3569.6652 0 35700 -3569.6652 -3569.6652 2.9689346 1.7038962 4.1747709 3.0281367 -3569.6652 0 35800 -3569.6652 -3569.6652 0.10496857 -0.23855146 -0.20657633 0.76003349 -3569.6652 0 35900 -3569.6652 -3569.6652 -0.0054375517 -0.0062552332 -0.0058200435 -0.0042373785 -3569.6652 0 36000 -3569.6652 -3569.6652 -0.00028846731 -0.00028574328 -0.00025488048 -0.00032477817 -3569.6652 0 36100 -3569.6652 -3569.6652 -0.00013141425 -0.00014483398 -7.6738663e-05 -0.00017267011 -3569.6652 0 36200 -3569.6652 -3569.6652 -6.8713716e-07 5.4624285e-06 -7.8942969e-06 3.704569e-07 -3569.6652 0 36249 -3569.6652 -3569.6652 2.5518946e-07 1.6220371e-07 4.6330718e-07 1.4005751e-07 -3569.6652 0 Loop time of 1.42489 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.66515474 -3569.66524087 -3569.66524087 Force two-norm initial, final = 0.722273 5.60544e-10 Force max component initial, final = 0.629605 4.89748e-10 Final line search alpha, max atom move = 1 4.89748e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 80.06 Neigh | 0.082298 | 0.082298 | 0.082298 | 0.0 | 5.78 Comm | 0.052887 | 0.052887 | 0.052887 | 0.0 | 3.71 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.07 Other | | 0.1477 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 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 : 36249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36249 -3569.6282 -3569.6282 184.17803 -125.20294 191.33968 486.39736 -3569.6282 0 36300 -3569.6282 -3569.6282 -8.0425409 -13.111276 -7.7291529 -3.287194 -3569.6282 0 36400 -3569.6282 -3569.6282 -0.016828126 -0.15053783 -0.40814921 0.50820267 -3569.6282 0 36500 -3569.6282 -3569.6282 -0.34633042 -0.37154082 -0.41895767 -0.24849276 -3569.6282 0 36600 -3569.6282 -3569.6282 -0.13251477 -0.23931539 -0.15249549 -0.0057334207 -3569.6282 0 36699 -3569.6282 -3569.6282 -0.0066853791 0.0040490941 -0.020482029 -0.0036232022 -3569.6282 0 Loop time of 0.833727 on 1 procs for 450 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.62817529 -3569.62823285 -3569.62823285 Force two-norm initial, final = 0.589715 2.43343e-05 Force max component initial, final = 0.514157 2.16511e-05 Final line search alpha, max atom move = 1 2.16511e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63821 | 0.63821 | 0.63821 | 0.0 | 76.55 Neigh | 0.082158 | 0.082158 | 0.082158 | 0.0 | 9.85 Comm | 0.031597 | 0.031597 | 0.031597 | 0.0 | 3.79 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.07 Other | | 0.0811 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36699 -3569.5996 -3569.5996 142.7664 -96.585048 148.22507 376.65919 -3569.5996 0 36700 -3569.5996 -3569.5996 -96.412625 -139.78518 -74.121719 -75.330974 -3569.5996 0 36800 -3569.5997 -3569.5997 21.317063 11.209203 38.257329 14.484658 -3569.5997 0 36900 -3569.5997 -3569.5997 0.53822073 -0.012363207 1.4671951 0.15983029 -3569.5997 0 37000 -3569.5997 -3569.5997 0.18222356 0.24221042 0.066039652 0.23842062 -3569.5997 0 37100 -3569.5997 -3569.5997 -0.044911936 -0.042679774 -0.056453824 -0.03560221 -3569.5997 0 37200 -3569.5997 -3569.5997 -3.0006053e-05 -7.362669e-05 -3.3087105e-05 1.6695635e-05 -3569.5997 0 37300 -3569.5997 -3569.5997 -1.076609e-07 -1.491293e-07 -1.2132642e-07 -5.2526994e-08 -3569.5997 0 37381 -3569.5997 -3569.5997 3.0527573e-07 7.0057848e-07 -8.1763694e-08 2.970124e-07 -3569.5997 0 Loop time of 1.24742 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.5996307 -3569.59966534 -3569.59966534 Force two-norm initial, final = 0.456678 8.96626e-10 Force max component initial, final = 0.398159 7.40573e-10 Final line search alpha, max atom move = 1 7.40573e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99409 | 0.99409 | 0.99409 | 0.0 | 79.69 Neigh | 0.076645 | 0.076645 | 0.076645 | 0.0 | 6.14 Comm | 0.046298 | 0.046298 | 0.046298 | 0.0 | 3.71 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.1294 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37381 -3569.5798 -3569.5798 -8.7376396 -274.31743 49.747042 198.35747 -3569.5798 0 37400 -3569.5799 -3569.5799 -6.0613996 -9.2033235 -5.541578 -3.4392974 -3569.5799 0 37500 -3569.5799 -3569.5799 0.22536145 0.73854661 -0.42830387 0.3658416 -3569.5799 0 37587 -3569.5799 -3569.5799 0.29508349 0.23536499 0.153714 0.49617149 -3569.5799 0 Loop time of 0.374666 on 1 procs for 206 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 = -3569.57984211 -3569.57985611 -3569.57985611 Force two-norm initial, final = 0.370831 0.000746936 Force max component initial, final = 0.289977 0.000524493 Final line search alpha, max atom move = 1 0.000524493 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28059 | 0.28059 | 0.28059 | 0.0 | 74.89 Neigh | 0.043887 | 0.043887 | 0.043887 | 0.0 | 11.71 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 3.95 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.06 Other | | 0.03511 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37587 -3569.5687 -3569.5687 59.0815 -40.615695 61.827987 156.03221 -3569.5687 0 37600 -3569.5687 -3569.5687 2.7547584 -3.2901832 3.020063 8.5343955 -3569.5687 0 37700 -3569.5687 -3569.5687 0.10068531 0.51796243 0.045309667 -0.26121618 -3569.5687 0 37800 -3569.5687 -3569.5687 0.016857959 0.0078574065 0.045778493 -0.0030620223 -3569.5687 0 37900 -3569.5687 -3569.5687 0.0018515771 0.0020982451 0.001184364 0.0022721222 -3569.5687 0 38000 -3569.5687 -3569.5687 4.4537188e-05 2.5624925e-05 3.8653773e-05 6.9332867e-05 -3569.5687 0 38060 -3569.5687 -3569.5687 -1.8032419e-07 2.6599521e-08 -3.9212805e-07 -1.7544404e-07 -3569.5687 0 Loop time of 1.02624 on 1 procs for 473 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 = -3569.56867221 -3569.56867826 -3569.56867826 Force two-norm initial, final = 0.189683 4.65593e-10 Force max component initial, final = 0.164939 4.14514e-10 Final line search alpha, max atom move = 1 4.14514e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86966 | 0.86966 | 0.86966 | 0.0 | 84.74 Neigh | 0.03172 | 0.03172 | 0.03172 | 0.0 | 3.09 Comm | 0.031428 | 0.031428 | 0.031428 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.06 Other | | 0.09271 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 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 : 38060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38060 -3569.566 -3569.566 17.098905 -12.441194 18.708092 45.029816 -3569.566 0 38100 -3569.566 -3569.566 -0.067250161 0.37835571 -0.14252339 -0.4375828 -3569.566 0 38200 -3569.566 -3569.566 -0.025450573 -0.037142668 -0.016877868 -0.022331183 -3569.566 0 38300 -3569.566 -3569.566 -7.1666328e-05 -0.00022723715 -0.00030839648 0.00032063465 -3569.566 0 38400 -3569.566 -3569.566 -6.7982172e-06 5.679504e-06 -2.501854e-05 -1.0556158e-06 -3569.566 0 38500 -3569.566 -3569.566 -1.9443904e-07 -8.2169667e-07 -5.1134179e-07 7.4972134e-07 -3569.566 0 38502 -3569.566 -3569.566 -2.1467201e-08 1.6452066e-07 -2.0295681e-07 -2.5965451e-08 -3569.566 0 Loop time of 0.782808 on 1 procs for 442 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 = -3569.56600424 -3569.5660048 -3569.5660048 Force two-norm initial, final = 0.0555609 3.25612e-10 Force max component initial, final = 0.0476005 2.14543e-10 Final line search alpha, max atom move = 1 2.14543e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65274 | 0.65274 | 0.65274 | 0.0 | 83.38 Neigh | 0.020509 | 0.020509 | 0.020509 | 0.0 | 2.62 Comm | 0.027171 | 0.027171 | 0.027171 | 0.0 | 3.47 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.08169 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 38502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38502 -3569.5718 -3569.5718 -24.584927 15.938344 -24.225192 -65.467933 -3569.5718 0 38600 -3569.5718 -3569.5718 0.50204929 -0.084475312 0.6743137 0.91630949 -3569.5718 0 38700 -3569.5718 -3569.5718 -0.040491398 0.22453869 -0.13972189 -0.206291 -3569.5718 0 38800 -3569.5718 -3569.5718 0.058759979 -0.052010984 0.060120756 0.16817017 -3569.5718 0 38900 -3569.5718 -3569.5718 0.0017597971 0.0080597133 -0.019744828 0.016964506 -3569.5718 0 39000 -3569.5718 -3569.5718 -8.8952507e-07 8.4829774e-06 1.2996298e-05 -2.4147851e-05 -3569.5718 0 39028 -3569.5718 -3569.5718 2.1706178e-08 7.9344695e-06 -7.0112876e-06 -8.5806332e-07 -3569.5718 0 Loop time of 0.936384 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.57183858 -3569.57183952 -3569.57183952 Force two-norm initial, final = 0.0781747 1.16816e-08 Force max component initial, final = 0.0692054 8.38743e-09 Final line search alpha, max atom move = 1 8.38743e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78311 | 0.78311 | 0.78311 | 0.0 | 83.63 Neigh | 0.018333 | 0.018333 | 0.018333 | 0.0 | 1.96 Comm | 0.033231 | 0.033231 | 0.033231 | 0.0 | 3.55 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.07 Other | | 0.1009 | | | 10.78 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: 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 = 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 : 39028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39028 -3569.5862 -3569.5862 -66.219193 44.306407 -67.133243 -175.83074 -3569.5862 0 39100 -3569.5862 -3569.5862 -13.208271 -14.971732 -13.050583 -11.6025 -3569.5862 0 39200 -3569.5862 -3569.5862 -0.099643927 -0.082081903 -0.17815042 -0.038699459 -3569.5862 0 39300 -3569.5862 -3569.5862 -0.0078294676 0.044069307 -0.038464973 -0.029092737 -3569.5862 0 39308 -3569.5862 -3569.5862 -0.038860728 -0.011062688 -0.1086429 0.0031234044 -3569.5862 0 Loop time of 0.498776 on 1 procs for 280 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.5861712 -3569.58617838 -3569.58617838 Force two-norm initial, final = 0.211686 0.000115823 Force max component initial, final = 0.185869 0.000114845 Final line search alpha, max atom move = 1 0.000114845 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38736 | 0.38736 | 0.38736 | 0.0 | 77.66 Neigh | 0.044302 | 0.044302 | 0.044302 | 0.0 | 8.88 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 3.71 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.07 Other | | 0.04818 | | | 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: 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 = 36 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 : 39308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39308 -3569.609 -3569.609 -107.79684 72.670864 -110.13241 -285.92896 -3569.609 0 39400 -3569.609 -3569.609 7.5622472 4.2809103 6.2987436 12.107088 -3569.609 0 39500 -3569.609 -3569.609 0.12737338 -0.0082546202 0.60838437 -0.21800962 -3569.609 0 39600 -3569.609 -3569.609 0.045768233 0.082563496 -0.065058022 0.11979923 -3569.609 0 39700 -3569.609 -3569.609 -3.9673871e-05 -5.2044649e-05 3.9274835e-07 -6.7369712e-05 -3569.609 0 39800 -3569.609 -3569.609 -9.1367793e-08 -8.2456675e-08 -1.2773422e-07 -6.3912485e-08 -3569.609 0 39820 -3569.609 -3569.609 -5.1720591e-08 -1.7416716e-07 -2.183615e-07 2.3736688e-07 -3569.609 0 Loop time of 0.926913 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 = -3569.6089903 -3569.60900958 -3569.60900958 Force two-norm initial, final = 0.344975 4.64494e-10 Force max component initial, final = 0.302251 2.50917e-10 Final line search alpha, max atom move = 1 2.50917e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71379 | 0.71379 | 0.71379 | 0.0 | 77.01 Neigh | 0.088981 | 0.088981 | 0.088981 | 0.0 | 9.60 Comm | 0.034812 | 0.034812 | 0.034812 | 0.0 | 3.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.08865 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39820 -3569.6403 -3569.6403 -149.15481 101.08395 -152.90432 -395.64406 -3569.6403 0 39900 -3569.6403 -3569.6403 -7.8447763 -12.772915 -15.429848 4.6684344 -3569.6403 0 40000 -3569.6403 -3569.6403 -0.057110693 0.077694603 0.066668133 -0.31569481 -3569.6403 0 40100 -3569.6403 -3569.6403 0.16507279 0.10248177 0.29776241 0.094974197 -3569.6403 0 40200 -3569.6403 -3569.6403 0.0052869853 0.039577049 -0.027556189 0.003840096 -3569.6403 0 40300 -3569.6403 -3569.6403 8.0831898e-06 -5.3819988e-05 -3.899627e-05 0.00011706583 -3569.6403 0 40400 -3569.6403 -3569.6403 -5.7718373e-06 8.3342978e-08 -8.5379166e-06 -8.8609382e-06 -3569.6403 0 40465 -3569.6403 -3569.6403 1.1519354e-07 1.2431457e-07 1.3441854e-07 8.68475e-08 -3569.6403 0 Loop time of 1.13306 on 1 procs for 645 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.64027614 -3569.64031329 -3569.64031329 Force two-norm initial, final = 0.477811 2.6081e-10 Force max component initial, final = 0.418228 1.4209e-10 Final line search alpha, max atom move = 1 1.4209e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91429 | 0.91429 | 0.91429 | 0.0 | 80.69 Neigh | 0.06264 | 0.06264 | 0.06264 | 0.0 | 5.53 Comm | 0.040955 | 0.040955 | 0.040955 | 0.0 | 3.61 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.1143 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40465 -3569.68 -3569.68 -190.36221 129.53153 -195.78196 -504.83621 -3569.68 0 40500 -3569.6801 -3569.6801 24.884606 37.026223 6.8863809 30.741213 -3569.6801 0 40600 -3569.6801 -3569.6801 0.95161538 0.94384894 4.4505118 -2.5395146 -3569.6801 0 40700 -3569.6801 -3569.6801 0.068237194 0.13651153 0.014037305 0.054162743 -3569.6801 0 40800 -3569.6801 -3569.6801 -0.075552524 -0.11959363 0.014362682 -0.12142662 -3569.6801 0 40900 -3569.6801 -3569.6801 0.00019959046 0.00085000279 -0.0005405647 0.0002893333 -3569.6801 0 41000 -3569.6801 -3569.6801 5.7342307e-05 5.1626584e-05 6.2810764e-05 5.7589573e-05 -3569.6801 0 41100 -3569.6801 -3569.6801 -2.1899001e-07 -2.8171371e-07 -1.1419515e-07 -2.6106118e-07 -3569.6801 0 41151 -3569.6801 -3569.6801 -9.7622758e-08 -8.5257829e-08 -3.1305217e-08 -1.7630523e-07 -3569.6801 0 Loop time of 1.28992 on 1 procs for 686 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.68000075 -3569.68006149 -3569.68006149 Force two-norm initial, final = 0.610169 2.20853e-10 Force max component initial, final = 0.533649 1.86368e-10 Final line search alpha, max atom move = 1 1.86368e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 78.40 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 7.75 Comm | 0.047714 | 0.047714 | 0.047714 | 0.0 | 3.70 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1299 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41151 -3569.7281 -3569.7281 -231.33126 158.04382 -238.66315 -613.37444 -3569.7281 0 41200 -3569.7282 -3569.7282 23.03691 -10.68156 23.796863 55.995426 -3569.7282 0 41300 -3569.7282 -3569.7282 -1.0283099 -0.75425715 -0.69166117 -1.6390114 -3569.7282 0 41400 -3569.7282 -3569.7282 1.0022021 1.2766196 2.4445243 -0.71453761 -3569.7282 0 41500 -3569.7282 -3569.7282 0.017046753 0.028991912 0.018296422 0.0038519243 -3569.7282 0 41600 -3569.7282 -3569.7282 -0.00017782842 0.0014079725 -0.0023661194 0.00042466162 -3569.7282 0 41700 -3569.7282 -3569.7282 -1.2544082e-05 6.2390534e-05 -1.0459826e-05 -8.9562955e-05 -3569.7282 0 41800 -3569.7282 -3569.7282 -2.2707754e-07 8.5906871e-07 -9.3169139e-07 -6.0860995e-07 -3569.7282 0 41866 -3569.7282 -3569.7282 2.0944237e-08 -7.0272627e-08 1.7332216e-08 1.1577312e-07 -3569.7282 0 Loop time of 1.38068 on 1 procs for 715 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.72812762 -3569.72821756 -3569.72821756 Force two-norm initial, final = 0.741887 1.65987e-10 Force max component initial, final = 0.648377 1.2238e-10 Final line search alpha, max atom move = 1 1.2238e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 76.95 Neigh | 0.1293 | 0.1293 | 0.1293 | 0.0 | 9.37 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 3.76 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1359 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41866 -3569.7846 -3569.7846 -272.01112 186.64003 -281.55354 -721.11987 -3569.7846 0 41900 -3569.7847 -3569.7847 74.967887 58.349049 145.00029 21.554321 -3569.7847 0 42000 -3569.7847 -3569.7847 0.75748295 2.8926961 4.0378993 -4.6581465 -3569.7847 0 42100 -3569.7847 -3569.7847 0.02476639 0.050172972 0.0050217297 0.019104468 -3569.7847 0 42200 -3569.7847 -3569.7847 -0.21561844 -0.20907648 -0.74410858 0.30632975 -3569.7847 0 42300 -3569.7847 -3569.7847 0.00178188 0.0033708582 -0.0070935354 0.0090683172 -3569.7847 0 42400 -3569.7847 -3569.7847 -6.2952704e-05 6.1506076e-06 -0.00018282375 -1.218497e-05 -3569.7847 0 42500 -3569.7847 -3569.7847 -4.6880213e-05 6.999316e-05 5.2809224e-05 -0.00026344302 -3569.7847 0 42600 -3569.7847 -3569.7847 2.0892304e-07 4.4331809e-07 8.0739455e-07 -6.2394352e-07 -3569.7847 0 42656 -3569.7847 -3569.7847 1.753176e-06 2.3548516e-06 1.4188191e-06 1.4858573e-06 -3569.7847 0 Loop time of 1.49003 on 1 procs for 790 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 = -3569.78461122 -3569.78473583 -3569.78473583 Force two-norm initial, final = 0.872835 3.32355e-09 Force max component initial, final = 0.762264 2.48917e-09 Final line search alpha, max atom move = 1 2.48917e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 79.21 Neigh | 0.11286 | 0.11286 | 0.11286 | 0.0 | 7.57 Comm | 0.053424 | 0.053424 | 0.053424 | 0.0 | 3.59 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.06 Other | | 0.1424 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 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 : 42656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42656 -3569.8494 -3569.8494 -312.34863 215.33947 -324.45771 -827.92766 -3569.8494 0 42700 -3569.8496 -3569.8496 -13.751011 -41.600229 8.8349457 -8.4877506 -3569.8496 0 42800 -3569.8496 -3569.8496 -9.0248483 -12.309996 -6.023665 -8.7408839 -3569.8496 0 42900 -3569.8496 -3569.8496 -0.77517191 -2.4109072 -1.2728148 1.3582063 -3569.8496 0 43000 -3569.8496 -3569.8496 -0.58322205 -0.416018 -0.86098763 -0.47266052 -3569.8496 0 43100 -3569.8496 -3569.8496 -0.0423082 -0.054553117 -0.035289153 -0.037082331 -3569.8496 0 43200 -3569.8496 -3569.8496 -0.00036285952 -0.00053520553 -0.00010405924 -0.00044931379 -3569.8496 0 43300 -3569.8496 -3569.8496 -1.1113498e-06 -1.1920541e-06 -1.0880001e-06 -1.0539952e-06 -3569.8496 0 43313 -3569.8496 -3569.8496 1.5643018e-06 -1.3145794e-06 3.2506721e-06 2.7568126e-06 -3569.8496 0 Loop time of 1.38862 on 1 procs for 657 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 = -3569.84939645 -3569.84956105 -3569.84956105 Force two-norm initial, final = 1.00287 4.75019e-09 Force max component initial, final = 0.875156 3.43607e-09 Final line search alpha, max atom move = 1 3.43607e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 72.91 Neigh | 0.18139 | 0.18139 | 0.18139 | 0.0 | 13.06 Comm | 0.068201 | 0.068201 | 0.068201 | 0.0 | 4.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.1256 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 118 Dangerous builds = 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 : 43313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43313 -3569.9224 -3569.9224 -352.28776 244.1615 -367.379 -933.64579 -3569.9224 0 43400 -3569.9226 -3569.9226 3.8756199 3.5982804 6.638225 1.3903544 -3569.9226 0 43500 -3569.9226 -3569.9226 0.1913418 0.34533856 0.17649115 0.052195686 -3569.9226 0 43600 -3569.9226 -3569.9226 -0.16689343 0.14911954 -0.12514037 -0.52465946 -3569.9226 0 43700 -3569.9226 -3569.9226 -0.11902074 -0.17428019 0.11726655 -0.30004857 -3569.9226 0 43800 -3569.9226 -3569.9226 -0.0089070129 -0.039794683 0.0006574075 0.012416237 -3569.9226 0 43834 -3569.9226 -3569.9226 0.0032805594 -0.0037898178 0.005423637 0.008207859 -3569.9226 0 Loop time of 1.02467 on 1 procs for 521 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.92241795 -3569.92262766 -3569.92262766 Force two-norm initial, final = 1.13186 1.25839e-05 Force max component initial, final = 0.986893 8.67598e-06 Final line search alpha, max atom move = 1 8.67598e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76317 | 0.76317 | 0.76317 | 0.0 | 74.48 Neigh | 0.12365 | 0.12365 | 0.12365 | 0.0 | 12.07 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 3.85 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.09767 | | | 9.53 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 100 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 : 43834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43834 -3570.0036 -3570.0036 -391.76592 273.12179 -410.31385 -1038.1057 -3570.0036 0 43900 -3570.0039 -3570.0039 12.222666 35.466457 18.44777 -17.24623 -3570.0039 0 44000 -3570.0039 -3570.0039 0.10188301 -0.1664005 0.034767941 0.43728159 -3570.0039 0 44100 -3570.0039 -3570.0039 -0.44514275 0.52371854 -1.3375254 -0.52162139 -3570.0039 0 44200 -3570.0039 -3570.0039 -0.13682893 -0.19614305 -0.043944375 -0.17039937 -3570.0039 0 44300 -3570.0039 -3570.0039 0.0039251654 0.017304093 -0.018649705 0.013121108 -3570.0039 0 44400 -3570.0039 -3570.0039 -0.01130075 -0.018221538 -0.0049419854 -0.010738727 -3570.0039 0 44500 -3570.0039 -3570.0039 -0.0047229853 -0.0020851207 -0.0063035292 -0.005780306 -3570.0039 0 44600 -3570.0039 -3570.0039 8.1741508e-06 3.374189e-05 -2.4753562e-05 1.5534124e-05 -3570.0039 0 44671 -3570.0039 -3570.0039 -6.1260277e-08 -9.0945337e-08 3.1116546e-07 -4.0400095e-07 -3570.0039 0 Loop time of 1.58082 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.00359931 -3570.00385903 -3570.00385903 Force two-norm initial, final = 1.25962 5.64847e-10 Force max component initial, final = 1.09729 4.27037e-10 Final line search alpha, max atom move = 1 4.27037e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 76.24 Neigh | 0.16229 | 0.16229 | 0.16229 | 0.0 | 10.27 Comm | 0.059674 | 0.059674 | 0.059674 | 0.0 | 3.77 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.06 Other | | 0.1525 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44671 -3570.0929 -3570.0929 -430.72974 302.25117 -453.27853 -1141.1619 -3570.0929 0 44700 -3570.0931 -3570.0931 38.761154 16.939006 63.243121 36.101334 -3570.0931 0 44800 -3570.0932 -3570.0932 0.97989832 0.49606923 1.3234819 1.1201438 -3570.0932 0 44818 -3570.0932 -3570.0932 -0.26857421 -1.6036284 0.58772625 0.21017948 -3570.0932 0 Loop time of 0.364957 on 1 procs for 147 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.09285219 -3570.09316645 -3570.09316645 Force two-norm initial, final = 1.38604 0.00202571 Force max component initial, final = 1.20621 0.001695 Final line search alpha, max atom move = 1 0.001695 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21983 | 0.21983 | 0.21983 | 0.0 | 60.23 Neigh | 0.10061 | 0.10061 | 0.10061 | 0.0 | 27.57 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 4.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.05 Other | | 0.02902 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 81 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 : 44818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44818 -3570.1905 -3570.1905 -634.34101 145.10933 -578.85875 -1469.2736 -3570.1905 0 44900 -3570.1909 -3570.1909 35.543326 49.546544 -24.132426 81.21586 -3570.1909 0 45000 -3570.1909 -3570.1909 -0.08432867 -1.265504 -1.1346245 2.1471424 -3570.1909 0 45100 -3570.1909 -3570.1909 -1.6773798 -1.4453626 -2.1041205 -1.4826564 -3570.1909 0 45200 -3570.1909 -3570.1909 0.16137843 0.13834714 0.1159316 0.22985655 -3570.1909 0 45275 -3570.1909 -3570.1909 0.07623091 0.023117519 0.13009312 0.075482089 -3570.1909 0 Loop time of 0.909568 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.19051814 -3570.1909438 -3570.1909438 Force two-norm initial, final = 1.72521 0.000162009 Force max component initial, final = 1.55299 0.000137503 Final line search alpha, max atom move = 1 0.000137503 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66802 | 0.66802 | 0.66802 | 0.0 | 73.44 Neigh | 0.12181 | 0.12181 | 0.12181 | 0.0 | 13.39 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.06 Other | | 0.08433 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 45275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45275 -3570.2964 -3570.2964 -453.65421 511.96099 -537.01478 -1335.9089 -3570.2964 0 45300 -3570.2968 -3570.2968 5.6679834 61.105608 10.095034 -54.196693 -3570.2968 0 45400 -3570.2969 -3570.2969 -1.6105417 -4.0138215 2.7064002 -3.5242039 -3570.2969 0 45500 -3570.2969 -3570.2969 5.4171917 8.5352948 2.8438512 4.8724291 -3570.2969 0 45600 -3570.2969 -3570.2969 -0.029130824 -0.30398697 -0.087137693 0.30373219 -3570.2969 0 45700 -3570.2969 -3570.2969 0.0041580029 0.0020753791 0.0069753148 0.0034233147 -3570.2969 0 45800 -3570.2969 -3570.2969 0.00010956392 0.00034161513 -0.00081491258 0.00080198923 -3570.2969 0 45900 -3570.2969 -3570.2969 3.7704465e-07 1.2560095e-06 4.1283897e-07 -5.3771449e-07 -3570.2969 0 45961 -3570.2969 -3570.2969 -3.3787094e-07 -2.0164435e-06 2.321925e-06 -1.3190944e-06 -3570.2969 0 Loop time of 1.26805 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.29644174 -3570.29687458 -3570.29687458 Force two-norm initial, final = 1.67133 4.0413e-09 Force max component initial, final = 1.412 2.45414e-09 Final line search alpha, max atom move = 1 2.45414e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98556 | 0.98556 | 0.98556 | 0.0 | 77.72 Neigh | 0.11223 | 0.11223 | 0.11223 | 0.0 | 8.85 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 3.66 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1228 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45961 -3570.4101 -3570.4101 -545.46278 389.17291 -583.19907 -1442.3622 -3570.4101 0 46000 -3570.4105 -3570.4105 -62.053087 84.891954 -46.357807 -224.69341 -3570.4105 0 46100 -3570.4106 -3570.4106 -12.127178 -24.888586 0.14336411 -11.636312 -3570.4106 0 46200 -3570.4106 -3570.4106 -1.6519928 0.053434931 -2.197097 -2.8123164 -3570.4106 0 46300 -3570.4106 -3570.4106 -0.39435511 -1.2389275 -0.64658072 0.70244287 -3570.4106 0 46360 -3570.4106 -3570.4106 -0.31442731 -0.18427215 -0.4418203 -0.31718949 -3570.4106 0 Loop time of 0.874345 on 1 procs for 399 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 = -3570.41005815 -3570.41056195 -3570.41056195 Force two-norm initial, final = 1.7575 0.00074673 Force max component initial, final = 1.52448 0.000466967 Final line search alpha, max atom move = 1 0.000466967 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62261 | 0.62261 | 0.62261 | 0.0 | 71.21 Neigh | 0.14449 | 0.14449 | 0.14449 | 0.0 | 16.53 Comm | 0.032739 | 0.032739 | 0.032739 | 0.0 | 3.74 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.06 Other | | 0.07386 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 46360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46360 -3570.5313 -3570.5313 -581.94382 418.98365 -626.65751 -1538.1576 -3570.5313 0 46400 -3570.5318 -3570.5318 49.215266 11.923067 84.348981 51.37375 -3570.5318 0 46500 -3570.5318 -3570.5318 -7.7284008 -37.295423 22.762701 -8.6524798 -3570.5318 0 46600 -3570.5318 -3570.5318 0.44710212 -0.046761592 2.2835477 -0.89547977 -3570.5318 0 46700 -3570.5318 -3570.5318 0.31296601 0.27804102 0.37112696 0.28973006 -3570.5318 0 46800 -3570.5318 -3570.5318 -0.019073658 -0.0055285519 -0.032913152 -0.018779271 -3570.5318 0 46900 -3570.5318 -3570.5318 -0.00012317991 -9.7371064e-05 -0.00090876906 0.00063660041 -3570.5318 0 47000 -3570.5318 -3570.5318 -1.0348357e-05 3.3926567e-05 -3.8445862e-05 -2.6525777e-05 -3570.5318 0 47015 -3570.5318 -3570.5318 1.7085762e-05 -3.4590182e-05 7.4834439e-05 1.1013028e-05 -3570.5318 0 Loop time of 1.16349 on 1 procs for 655 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 = -3570.53125891 -3570.53183315 -3570.53183315 Force two-norm initial, final = 1.87703 8.84287e-08 Force max component initial, final = 1.6257 7.9092e-08 Final line search alpha, max atom move = 1 7.9092e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89367 | 0.89367 | 0.89367 | 0.0 | 76.81 Neigh | 0.10778 | 0.10778 | 0.10778 | 0.0 | 9.26 Comm | 0.054521 | 0.054521 | 0.054521 | 0.0 | 4.69 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1066 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 47015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47015 -3570.6599 -3570.6599 -616.88746 449.42488 -669.22076 -1630.8665 -3570.6599 0 47100 -3570.6605 -3570.6605 11.51626 15.269963 13.802014 5.4768015 -3570.6605 0 47200 -3570.6605 -3570.6605 1.2470799 -9.1358658 2.7725228 10.104583 -3570.6605 0 47300 -3570.6605 -3570.6605 1.082232 2.1230126 2.043392 -0.91970868 -3570.6605 0 47400 -3570.6605 -3570.6605 0.076518583 -0.035822265 -0.54416157 0.80953959 -3570.6605 0 47500 -3570.6605 -3570.6605 0.004336069 0.0041913293 0.0051861055 0.0036307721 -3570.6605 0 47600 -3570.6605 -3570.6605 0.00021987867 0.00037526642 0.00013949742 0.00014487217 -3570.6605 0 47700 -3570.6605 -3570.6605 1.1116111e-06 2.2197534e-06 -4.2793932e-07 1.5430191e-06 -3570.6605 0 47723 -3570.6605 -3570.6605 -3.5215905e-07 -6.3971709e-07 -3.4700638e-07 -6.9753674e-08 -3570.6605 0 Loop time of 1.20062 on 1 procs for 708 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 = -3570.65987519 -3570.66052169 -3570.66052169 Force two-norm initial, final = 1.99336 8.10025e-10 Force max component initial, final = 1.72364 6.76087e-10 Final line search alpha, max atom move = 1 6.76087e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91853 | 0.91853 | 0.91853 | 0.0 | 76.50 Neigh | 0.13229 | 0.13229 | 0.13229 | 0.0 | 11.02 Comm | 0.043811 | 0.043811 | 0.043811 | 0.0 | 3.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.06 Other | | 0.1051 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 47723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47723 -3570.7959 -3570.7959 -596.68036 609.87731 -712.18993 -1687.7285 -3570.7959 0 47800 -3570.7966 -3570.7966 -36.37805 -155.32216 52.893165 -6.7051532 -3570.7966 0 47900 -3570.7966 -3570.7966 -0.67893824 -0.77122511 -1.6579359 0.39234628 -3570.7966 0 48000 -3570.7966 -3570.7966 -0.054232267 -0.068256745 -0.095017546 0.00057748937 -3570.7966 0 48100 -3570.7966 -3570.7966 0.037790383 0.04778759 0.023077165 0.042506395 -3570.7966 0 48200 -3570.7966 -3570.7966 2.2097804e-05 -1.3407352e-05 -6.8815744e-05 0.00014851651 -3570.7966 0 48300 -3570.7966 -3570.7966 1.5777947e-07 1.1671345e-07 -4.2701505e-07 7.8364e-07 -3570.7966 0 48400 -3570.7966 -3570.7966 -9.120459e-08 -8.3544846e-08 -6.6274784e-08 -1.2379414e-07 -3570.7966 0 48425 -3570.7966 -3570.7966 -4.1414095e-08 -2.511527e-08 -6.4130033e-08 -3.4996983e-08 -3570.7966 0 Loop time of 1.11174 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.79585986 -3570.7965685 -3570.7965685 Force two-norm initial, final = 2.11406 1.01137e-10 Force max component initial, final = 1.7837 6.77754e-11 Final line search alpha, max atom move = 1 6.77754e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86829 | 0.86829 | 0.86829 | 0.0 | 78.10 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 9.29 Comm | 0.04105 | 0.04105 | 0.04105 | 0.0 | 3.69 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.09823 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48425 -3570.9389 -3570.9389 -684.65897 509.72365 -755.01674 -1808.6838 -3570.9389 0 48500 -3570.9397 -3570.9397 -79.557684 57.472816 -233.41409 -62.731774 -3570.9397 0 48600 -3570.9397 -3570.9397 -1.7825075 -2.4442554 4.470382 -7.373649 -3570.9397 0 48700 -3570.9397 -3570.9397 0.3853002 -0.53598146 1.1115481 0.58033395 -3570.9397 0 48800 -3570.9397 -3570.9397 0.14422712 0.12168345 0.10123849 0.20975941 -3570.9397 0 48900 -3570.9397 -3570.9397 0.015990251 0.037629664 0.023868219 -0.01352713 -3570.9397 0 49000 -3570.9397 -3570.9397 8.7445741e-05 0.00034973968 -0.00012703869 3.9636235e-05 -3570.9397 0 49100 -3570.9397 -3570.9397 8.7311743e-05 -0.00023638959 5.9824185e-06 0.0004923424 -3570.9397 0 49200 -3570.9397 -3570.9397 -1.0173014e-07 -1.7265244e-07 -6.2603429e-08 -6.9934564e-08 -3570.9397 0 49249 -3570.9397 -3570.9397 8.1288438e-08 -1.6112194e-08 8.2887205e-08 1.770903e-07 -3570.9397 0 Loop time of 1.24464 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 = -3570.93893899 -3570.93973716 -3570.93973716 Force two-norm initial, final = 2.21859 2.44885e-10 Force max component initial, final = 1.91148 1.87157e-10 Final line search alpha, max atom move = 1 1.87157e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97487 | 0.97487 | 0.97487 | 0.0 | 78.33 Neigh | 0.11713 | 0.11713 | 0.11713 | 0.0 | 9.41 Comm | 0.045328 | 0.045328 | 0.045328 | 0.0 | 3.64 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1064 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 122 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 : 49249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49249 -3571.0888 -3571.0888 -716.55336 540.8698 -797.84733 -1892.6826 -3571.0888 0 49300 -3571.0897 -3571.0897 -38.215807 25.349597 -24.52236 -115.47466 -3571.0897 0 49400 -3571.0897 -3571.0897 4.3853291 10.378429 -0.30555493 3.0831134 -3571.0897 0 49500 -3571.0897 -3571.0897 2.4884036 3.894186 1.717663 1.8533617 -3571.0897 0 49600 -3571.0897 -3571.0897 -0.098317949 -0.042024892 0.054907634 -0.30783659 -3571.0897 0 49700 -3571.0897 -3571.0897 -0.0022151028 0.0025187096 -0.0042385314 -0.0049254864 -3571.0897 0 49800 -3571.0897 -3571.0897 -4.4417454e-05 0.00023374736 -0.00033508886 -3.1910856e-05 -3571.0897 0 49900 -3571.0897 -3571.0897 -1.3385744e-05 1.2710573e-06 -3.3874329e-06 -3.8040855e-05 -3571.0897 0 49998 -3571.0897 -3571.0897 1.324358e-06 1.6999519e-06 2.3687832e-06 -9.5661155e-08 -3571.0897 0 Loop time of 1.13897 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.08881675 -3571.08969256 -3571.08969256 Force two-norm initial, final = 2.32662 3.11474e-09 Force max component initial, final = 2.0002 2.5033e-09 Final line search alpha, max atom move = 1 2.5033e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88023 | 0.88023 | 0.88023 | 0.0 | 77.28 Neigh | 0.1207 | 0.1207 | 0.1207 | 0.0 | 10.60 Comm | 0.041929 | 0.041929 | 0.041929 | 0.0 | 3.68 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.09527 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 124 Dangerous builds = 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 : 49998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49998 -3571.2452 -3571.2452 -747.09538 572.34638 -840.56731 -1973.0652 -3571.2452 0 50000 -3571.2453 -3571.2453 -302.89774 -535.42116 -339.73262 -33.539449 -3571.2453 0 50100 -3571.2462 -3571.2462 -55.373883 -8.4376735 -104.64937 -53.034608 -3571.2462 0 50200 -3571.2462 -3571.2462 -3.6295304 -16.661044 -13.103197 18.87565 -3571.2462 0 50300 -3571.2462 -3571.2462 -0.55411549 -0.44244728 -3.2349877 2.0150885 -3571.2462 0 50400 -3571.2462 -3571.2462 -0.0091438998 -0.067078688 -0.013955026 0.053602014 -3571.2462 0 50500 -3571.2462 -3571.2462 -0.0046274461 -0.034119241 0.024056682 -0.0038197795 -3571.2462 0 50600 -3571.2462 -3571.2462 -0.00044211503 -0.0007256529 -0.00157337 0.00097267779 -3571.2462 0 50700 -3571.2462 -3571.2462 -3.2358673e-06 -2.5658386e-06 -1.8305499e-06 -5.3112135e-06 -3571.2462 0 50757 -3571.2462 -3571.2462 6.8066402e-09 -3.1520271e-08 -1.4909561e-07 2.010358e-07 -3571.2462 0 Loop time of 1.18694 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.24522204 -3571.24617583 -3571.24617583 Force two-norm initial, final = 2.43115 8.0928e-10 Force max component initial, final = 2.08509 2.12452e-10 Final line search alpha, max atom move = 1 2.12452e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91271 | 0.91271 | 0.91271 | 0.0 | 76.90 Neigh | 0.12807 | 0.12807 | 0.12807 | 0.0 | 10.79 Comm | 0.044073 | 0.044073 | 0.044073 | 0.0 | 3.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.1012 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 50757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50757 -3571.4079 -3571.4079 -776.15236 604.16933 -883.14046 -2049.4859 -3571.4079 0 50800 -3571.4089 -3571.4089 165.88006 121.86642 108.91321 266.86055 -3571.4089 0 50900 -3571.4089 -3571.4089 4.4327636 8.5680011 2.3189931 2.4112967 -3571.4089 0 51000 -3571.4089 -3571.4089 2.1888676 2.3782109 0.64264248 3.5457494 -3571.4089 0 51100 -3571.4089 -3571.4089 0.082811698 0.81828859 -0.46764638 -0.10220711 -3571.4089 0 51200 -3571.4089 -3571.4089 0.052950128 0.048425452 0.082337181 0.028087751 -3571.4089 0 51300 -3571.4089 -3571.4089 0.0044426968 -0.014642792 -0.0017101589 0.029681042 -3571.4089 0 51400 -3571.4089 -3571.4089 0.005950257 0.0056117095 0.0070813576 0.0051577038 -3571.4089 0 51500 -3571.4089 -3571.4089 1.5486106e-05 5.5792036e-05 2.5942785e-05 -3.5276502e-05 -3571.4089 0 51596 -3571.4089 -3571.4089 4.9566653e-07 2.570453e-06 -7.5111505e-07 -3.3233837e-07 -3571.4089 0 Loop time of 1.36023 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.40786821 -3571.40889956 -3571.40889956 Force two-norm initial, final = 2.53187 2.95652e-09 Force max component initial, final = 2.16579 2.7162e-09 Final line search alpha, max atom move = 1 2.7162e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 77.14 Neigh | 0.13977 | 0.13977 | 0.13977 | 0.0 | 10.28 Comm | 0.050317 | 0.050317 | 0.050317 | 0.0 | 3.70 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.1199 | | | 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: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 136 Dangerous builds = 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 : 51596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51596 -3571.5764 -3571.5764 -803.5813 636.35331 -925.52448 -2121.5728 -3571.5764 0 51600 -3571.577 -3571.577 -604.48457 672.29669 539.55865 -3025.3091 -3571.577 0 51700 -3571.5775 -3571.5775 20.291073 0.20884761 36.688246 23.976125 -3571.5775 0 51800 -3571.5775 -3571.5775 -1.7273585 -1.2768907 -3.0448672 -0.86031763 -3571.5775 0 51900 -3571.5775 -3571.5775 -0.53416333 -3.0272009 0.59177157 0.83293938 -3571.5775 0 52000 -3571.5775 -3571.5775 0.019720828 0.029956663 0.10256567 -0.073359845 -3571.5775 0 52058 -3571.5775 -3571.5775 0.10490194 0.27178056 0.14084847 -0.097923224 -3571.5775 0 Loop time of 0.779002 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.57643763 -3571.57754531 -3571.57754531 Force two-norm initial, final = 2.6284 0.000342057 Force max component initial, final = 2.2419 0.000287181 Final line search alpha, max atom move = 1 0.000287181 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55482 | 0.55482 | 0.55482 | 0.0 | 71.22 Neigh | 0.13178 | 0.13178 | 0.13178 | 0.0 | 16.92 Comm | 0.030035 | 0.030035 | 0.030035 | 0.0 | 3.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.06179 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 52058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52058 -3571.7506 -3571.7506 -829.12284 669.18262 -967.52869 -2189.0225 -3571.7506 0 52100 -3571.7517 -3571.7517 -130.27221 -149.08381 -190.2355 -51.497313 -3571.7517 0 52200 -3571.7518 -3571.7518 2.2528953 1.2917411 0.0015783249 5.4653665 -3571.7518 0 52300 -3571.7518 -3571.7518 -0.50011052 -0.2913153 2.3882105 -3.5972268 -3571.7518 0 52400 -3571.7518 -3571.7518 1.3368519 0.15679204 2.4792363 1.3745272 -3571.7518 0 52500 -3571.7518 -3571.7518 0.033809571 1.012934 -0.68762235 -0.22388292 -3571.7518 0 52600 -3571.7518 -3571.7518 0.19590148 0.49423273 0.11370064 -0.020228929 -3571.7518 0 52700 -3571.7518 -3571.7518 -0.047198155 0.064701999 -0.082387283 -0.12390918 -3571.7518 0 52728 -3571.7518 -3571.7518 0.20599565 0.16534312 0.14157404 0.3110698 -3571.7518 0 Loop time of 1.07256 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.75057894 -3571.75176099 -3571.75176099 Force two-norm initial, final = 2.72048 0.000422579 Force max component initial, final = 2.3131 0.000328704 Final line search alpha, max atom move = 1 0.000328704 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80682 | 0.80682 | 0.80682 | 0.0 | 75.22 Neigh | 0.13458 | 0.13458 | 0.13458 | 0.0 | 12.55 Comm | 0.04021 | 0.04021 | 0.04021 | 0.0 | 3.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.09014 | | | 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: 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 = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52728 -3571.9299 -3571.9299 -852.72178 702.01953 -1009.3797 -2250.8052 -3571.9299 0 52800 -3571.9311 -3571.9311 -4.2394726 75.862763 27.599191 -116.18037 -3571.9311 0 52900 -3571.9312 -3571.9312 -4.5657184 3.7805592 -8.5868232 -8.8908912 -3571.9312 0 53000 -3571.9312 -3571.9312 0.93008227 -0.22434676 4.383942 -1.3693485 -3571.9312 0 53100 -3571.9312 -3571.9312 2.3317264 1.4250995 2.9043799 2.6656998 -3571.9312 0 53176 -3571.9312 -3571.9312 -0.1600547 -0.068889029 -0.48601392 0.074738844 -3571.9312 0 Loop time of 0.873562 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.9299049 -3571.93115809 -3571.93115809 Force two-norm initial, final = 2.80711 0.000808671 Force max component initial, final = 2.37831 0.000513533 Final line search alpha, max atom move = 1 0.000513533 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58976 | 0.58976 | 0.58976 | 0.0 | 67.51 Neigh | 0.17734 | 0.17734 | 0.17734 | 0.0 | 20.30 Comm | 0.034776 | 0.034776 | 0.034776 | 0.0 | 3.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.0711 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 156 Dangerous builds = 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 : 53176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53176 -3572.114 -3572.114 -874.66322 735.12225 -1051.5001 -2307.6118 -3572.114 0 53200 -3572.1152 -3572.1152 -1.3827145 102.57134 -178.09097 71.371487 -3572.1152 0 53300 -3572.1153 -3572.1153 -34.618554 -58.543529 15.592629 -60.904763 -3572.1153 0 53400 -3572.1153 -3572.1153 1.8195191 8.3172335 -1.4118203 -1.4468558 -3572.1153 0 53500 -3572.1153 -3572.1153 0.37043407 -0.48691212 0.094013345 1.504201 -3572.1153 0 53600 -3572.1153 -3572.1153 0.10642016 -0.2954809 0.28074963 0.33399174 -3572.1153 0 53700 -3572.1153 -3572.1153 0.16590107 0.41709816 -0.31918739 0.39979243 -3572.1153 0 53800 -3572.1153 -3572.1153 0.28843258 0.38026578 0.060326885 0.42470507 -3572.1153 0 53900 -3572.1153 -3572.1153 -0.027913407 -0.012702505 0.10481367 -0.17585138 -3572.1153 0 54000 -3572.1153 -3572.1153 0.0024804701 0.00081060249 -0.0036609643 0.010291772 -3572.1153 0 54091 -3572.1153 -3572.1153 -2.1711269e-05 -2.4081387e-07 -0.00012207175 5.7178752e-05 -3572.1153 0 Loop time of 1.456 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.11398848 -3572.11530881 -3572.11530881 Force two-norm initial, final = 2.8891 1.50254e-07 Force max component initial, final = 2.43825 1.28979e-07 Final line search alpha, max atom move = 1 1.28979e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 78.22 Neigh | 0.13242 | 0.13242 | 0.13242 | 0.0 | 9.09 Comm | 0.05345 | 0.05345 | 0.05345 | 0.0 | 3.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.1302 | | | 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: 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 = 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 : 54091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54091 -3572.3024 -3572.3024 -893.7653 768.92804 -1092.0767 -2358.1473 -3572.3024 0 54100 -3572.3033 -3572.3033 -321.6454 -150.22835 -265.3795 -549.32837 -3572.3033 0 54200 -3572.3037 -3572.3037 18.353842 8.6678736 25.403261 20.990393 -3572.3037 0 54300 -3572.3037 -3572.3037 -1.3864602 -2.6905212 -1.3772904 -0.091569039 -3572.3037 0 54400 -3572.3037 -3572.3037 0.16201794 0.30114114 0.16488334 0.020029331 -3572.3037 0 54500 -3572.3037 -3572.3037 0.0041845165 0.071430929 0.11322798 -0.17210536 -3572.3037 0 54600 -3572.3037 -3572.3037 -0.13384175 -0.11696985 -0.18996565 -0.094589752 -3572.3037 0 54700 -3572.3037 -3572.3037 0.20386226 0.14939564 0.19486124 0.26732988 -3572.3037 0 54800 -3572.3037 -3572.3037 0.010675988 -0.066172286 0.09976113 -0.00156088 -3572.3037 0 54900 -3572.3037 -3572.3037 0.0014915892 0.00084549565 0.0029673162 0.00066195583 -3572.3037 0 55000 -3572.3037 -3572.3037 8.4323976e-07 1.5996551e-06 7.8061864e-08 8.5200229e-07 -3572.3037 0 55067 -3572.3037 -3572.3037 -5.8298819e-07 -2.9215521e-07 -1.0675173e-06 -3.8929205e-07 -3572.3037 0 Loop time of 1.43684 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.30236085 -3572.3037431 -3572.3037431 Force two-norm initial, final = 2.96476 1.24479e-09 Force max component initial, final = 2.49156 1.12789e-09 Final line search alpha, max atom move = 1 1.12789e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 80.47 Neigh | 0.10184 | 0.10184 | 0.10184 | 0.0 | 7.09 Comm | 0.051445 | 0.051445 | 0.051445 | 0.0 | 3.58 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.1262 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 106 Dangerous builds = 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 : 55067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55067 -3572.4945 -3572.4945 -910.51098 803.06615 -1132.6254 -2401.9736 -3572.4945 0 55100 -3572.4958 -3572.4958 0.48740166 -6.2776901 2.595257 5.1446381 -3572.4958 0 55200 -3572.4959 -3572.4959 74.193185 37.191565 77.354114 108.03388 -3572.4959 0 55300 -3572.4959 -3572.4959 -1.186119 -0.81323529 -2.0164482 -0.72867333 -3572.4959 0 55400 -3572.4959 -3572.4959 0.42015476 0.35984713 0.56157919 0.33903797 -3572.4959 0 55500 -3572.4959 -3572.4959 0.0016605229 0.0079635612 -0.018958685 0.015976692 -3572.4959 0 55600 -3572.4959 -3572.4959 2.4283041e-06 1.8656894e-05 -5.068785e-05 3.9315868e-05 -3572.4959 0 55700 -3572.4959 -3572.4959 1.9420992e-07 2.329502e-06 -7.591072e-07 -9.8776504e-07 -3572.4959 0 55754 -3572.4959 -3572.4959 -7.5243755e-08 -4.9440541e-08 -8.2290283e-08 -9.400044e-08 -3572.4959 0 Loop time of 1.0368 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.49450746 -3572.49594555 -3572.49594555 Force two-norm initial, final = 3.03418 1.95999e-10 Force max component initial, final = 2.53778 9.93159e-11 Final line search alpha, max atom move = 1 9.93159e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80807 | 0.80807 | 0.80807 | 0.0 | 77.94 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 9.86 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 3.67 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.06 Other | | 0.08769 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 55754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55754 -3572.6899 -3572.6899 -924.52607 837.60387 -1172.57 -2438.6121 -3572.6899 0 55800 -3572.6913 -3572.6913 9.2144673 58.550906 -80.458878 49.551374 -3572.6913 0 55900 -3572.6913 -3572.6913 -4.9494419 -9.1366864 1.4238088 -7.1354482 -3572.6913 0 56000 -3572.6914 -3572.6914 -1.2237325 -4.2934007 2.637437 -2.0152337 -3572.6914 0 56100 -3572.6914 -3572.6914 0.11135923 0.02425843 -0.068050015 0.37786927 -3572.6914 0 56200 -3572.6914 -3572.6914 -0.25103802 -0.10927451 -0.034540884 -0.60929865 -3572.6914 0 56300 -3572.6914 -3572.6914 0.40812788 0.10094247 0.55675112 0.56669006 -3572.6914 0 56400 -3572.6914 -3572.6914 -0.12377741 -0.076399327 -0.24956101 -0.045371907 -3572.6914 0 56500 -3572.6914 -3572.6914 0.00067364585 0.010817157 -0.0079637678 -0.00083245205 -3572.6914 0 56600 -3572.6914 -3572.6914 6.992798e-06 -1.3248041e-05 2.7677155e-05 6.5492796e-06 -3572.6914 0 56700 -3572.6914 -3572.6914 -7.3216367e-06 -3.9476997e-06 -9.4815717e-06 -8.5356388e-06 -3572.6914 0 56800 -3572.6914 -3572.6914 -3.2809067e-08 -5.795629e-08 -3.7845962e-08 -2.6249507e-09 -3572.6914 0 56810 -3572.6914 -3572.6914 5.0401729e-09 -2.7698303e-08 -3.6825703e-08 7.9644525e-08 -3572.6914 0 Loop time of 1.5572 on 1 procs for 1056 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.68986576 -3572.69135237 -3572.69135237 Force two-norm initial, final = 3.09678 1.07669e-10 Force max component initial, final = 2.5764 8.41453e-11 Final line search alpha, max atom move = 1 8.41453e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 80.63 Neigh | 0.11065 | 0.11065 | 0.11065 | 0.0 | 7.11 Comm | 0.055216 | 0.055216 | 0.055216 | 0.0 | 3.55 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.06 Other | | 0.1346 | | | 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 = 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 : 56810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56810 -3572.8878 -3572.8878 -935.58327 872.53421 -1211.8083 -2467.4758 -3572.8878 0 56900 -3572.8893 -3572.8893 -29.47147 -18.763633 -61.327603 -8.3231754 -3572.8893 0 57000 -3572.8893 -3572.8893 0.93855085 -2.1074144 4.3741121 0.54895485 -3572.8893 0 57100 -3572.8893 -3572.8893 0.58855991 0.36881109 0.92944599 0.46742265 -3572.8893 0 57200 -3572.8893 -3572.8893 0.024372383 -0.37176724 -1.7226825 2.1675668 -3572.8893 0 57300 -3572.8893 -3572.8893 -0.00084330272 -0.001347905 -0.00072457981 -0.00045742333 -3572.8893 0 57400 -3572.8893 -3572.8893 -0.00012189841 -0.00015121242 -9.0483065e-05 -0.00012399974 -3572.8893 0 57500 -3572.8893 -3572.8893 -5.1189085e-06 2.745463e-06 -1.465341e-05 -3.4487788e-06 -3572.8893 0 57600 -3572.8893 -3572.8893 4.7939886e-08 4.8046065e-08 8.8701917e-08 7.0716766e-09 -3572.8893 0 57604 -3572.8893 -3572.8893 3.9445546e-09 -1.7466985e-09 -1.1121323e-08 2.4701685e-08 -3572.8893 0 Loop time of 1.21929 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.88782159 -3572.88934825 -3572.88934825 Force two-norm initial, final = 3.15201 7.03745e-11 Force max component initial, final = 2.6068 2.60967e-11 Final line search alpha, max atom move = 1 2.60967e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94962 | 0.94962 | 0.94962 | 0.0 | 77.88 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 9.67 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 3.68 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.1061 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57604 -3573.0877 -3573.0877 -943.44298 907.84436 -1250.2278 -2487.9455 -3573.0877 0 57700 -3573.0892 -3573.0892 11.78819 13.818382 -6.327657 27.873844 -3573.0892 0 57800 -3573.0893 -3573.0893 4.0409025 3.9587872 9.1232021 -0.95928193 -3573.0893 0 57900 -3573.0893 -3573.0893 0.059980419 0.65307888 -1.3225708 0.84943319 -3573.0893 0 58000 -3573.0893 -3573.0893 -0.14344898 -0.38748889 -0.42095469 0.37809662 -3573.0893 0 58016 -3573.0893 -3573.0893 -0.030730324 -0.084614369 0.028653315 -0.036229917 -3573.0893 0 Loop time of 0.686471 on 1 procs for 412 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.08770629 -3573.08926338 -3573.08926338 Force two-norm initial, final = 3.19936 0.000134676 Force max component initial, final = 2.62833 8.93834e-05 Final line search alpha, max atom move = 1 8.93834e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48448 | 0.48448 | 0.48448 | 0.0 | 70.58 Neigh | 0.12175 | 0.12175 | 0.12175 | 0.0 | 17.74 Comm | 0.026764 | 0.026764 | 0.026764 | 0.0 | 3.90 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.06 Other | | 0.053 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 126 Dangerous builds = 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 : 58016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58016 -3573.289 -3573.289 -1167.3108 825.34321 -1299.9524 -3027.3232 -3573.289 0 58100 -3573.2908 -3573.2908 85.927673 -66.052795 186.41914 137.41667 -3573.2908 0 58200 -3573.2908 -3573.2908 2.8617479 4.4201166 6.1927159 -2.0275888 -3573.2908 0 58300 -3573.2908 -3573.2908 -2.4001263 -2.461969 -1.6211093 -3.1173005 -3573.2908 0 58400 -3573.2908 -3573.2908 2.0153738 0.47842208 3.8041625 1.7635367 -3573.2908 0 58500 -3573.2908 -3573.2908 0.11063367 0.16742578 0.10327596 0.061199275 -3573.2908 0 58600 -3573.2908 -3573.2908 0.14350617 0.028879342 0.26115377 0.14048539 -3573.2908 0 58700 -3573.2908 -3573.2908 0.043690576 0.076559424 0.0016992497 0.052813053 -3573.2908 0 58800 -3573.2908 -3573.2908 0.0026408407 0.0027636522 0.00198412 0.0031747498 -3573.2908 0 58900 -3573.2908 -3573.2908 0.0001299555 -8.5429382e-06 0.00017937835 0.0002190311 -3573.2908 0 58934 -3573.2908 -3573.2908 5.3046113e-08 -1.1185689e-09 5.6311997e-08 1.0394491e-07 -3573.2908 0 Loop time of 1.45293 on 1 procs for 918 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 = -3573.28903443 -3573.29079429 -3573.29079429 Force two-norm initial, final = 3.68281 8.80754e-10 Force max component initial, final = 3.19803 1.98766e-10 Final line search alpha, max atom move = 1 1.98766e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1002 | 1.1002 | 1.1002 | 0.0 | 75.72 Neigh | 0.16434 | 0.16434 | 0.16434 | 0.0 | 11.31 Comm | 0.065011 | 0.065011 | 0.065011 | 0.0 | 4.47 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.1224 | | | 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 = 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 : 58934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58934 -3573.4914 -3573.4914 -950.17864 980.64172 -1325.3693 -2505.8084 -3573.4914 0 59000 -3573.4929 -3573.4929 -2.3988746 -6.8603042 17.813747 -18.150067 -3573.4929 0 59100 -3573.4929 -3573.4929 -5.7914386 -0.604644 -12.327119 -4.442553 -3573.4929 0 59200 -3573.4929 -3573.4929 6.3054321 14.023787 -6.766877 11.659386 -3573.4929 0 59300 -3573.4929 -3573.4929 0.00060538452 0.30562512 -0.048501851 -0.25530711 -3573.4929 0 59400 -3573.4929 -3573.4929 0.032889888 0.1089234 -0.15509511 0.14484137 -3573.4929 0 59500 -3573.4929 -3573.4929 -0.16523397 -0.34397924 -0.12444548 -0.027277202 -3573.4929 0 59600 -3573.4929 -3573.4929 0.0078421753 -0.026976422 0.010596468 0.039906479 -3573.4929 0 59700 -3573.4929 -3573.4929 0.00086367218 0.00065559675 0.00091554599 0.0010198738 -3573.4929 0 59800 -3573.4929 -3573.4929 7.2051562e-05 -3.0778829e-06 0.00015244009 6.6792474e-05 -3573.4929 0 59878 -3573.4929 -3573.4929 5.0690597e-07 2.8899337e-07 4.4294814e-07 7.887764e-07 -3573.4929 0 Loop time of 1.43421 on 1 procs for 944 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 = -3573.49135626 -3573.49294325 -3573.49294325 Force two-norm initial, final = 3.27334 1.20191e-09 Force max component initial, final = 2.64699 8.33225e-10 Final line search alpha, max atom move = 1 8.33225e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1312 | 1.1312 | 1.1312 | 0.0 | 78.87 Neigh | 0.1264 | 0.1264 | 0.1264 | 0.0 | 8.81 Comm | 0.052062 | 0.052062 | 0.052062 | 0.0 | 3.63 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1236 | | | 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: 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 = 132 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 : 59878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59878 -3573.6931 -3573.6931 -946.90161 1016.9818 -1360.5801 -2497.1065 -3573.6931 0 59900 -3573.6945 -3573.6945 -118.55188 -43.333687 31.814191 -344.13613 -3573.6945 0 60000 -3573.6946 -3573.6946 11.231925 -2.6784441 2.6205885 33.75363 -3573.6946 0 60100 -3573.6946 -3573.6946 -3.5414763 -2.5194234 -7.7636663 -0.34133929 -3573.6946 0 60200 -3573.6946 -3573.6946 3.3672256 4.6920825 1.6472089 3.7623855 -3573.6946 0 60300 -3573.6946 -3573.6946 -0.054314946 -2.0766341 -1.5640686 3.4777579 -3573.6946 0 60400 -3573.6946 -3573.6946 0.16935524 0.18555402 0.093752337 0.22875937 -3573.6946 0 60451 -3573.6946 -3573.6946 0.057726989 0.073451517 0.0023162183 0.097413231 -3573.6946 0 Loop time of 0.941659 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.69306763 -3573.69464967 -3573.69464967 Force two-norm initial, final = 3.29377 0.000132407 Force max component initial, final = 2.6377 0.000102899 Final line search alpha, max atom move = 1 0.000102899 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66417 | 0.66417 | 0.66417 | 0.0 | 70.53 Neigh | 0.1687 | 0.1687 | 0.1687 | 0.0 | 17.92 Comm | 0.036718 | 0.036718 | 0.036718 | 0.0 | 3.90 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.05 Other | | 0.07143 | | | 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: 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 = 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 : 60451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60451 -3573.8934 -3573.8934 -939.30185 1053.645 -1394.4017 -2477.1488 -3573.8934 0 60500 -3573.8949 -3573.8949 -304.34071 -300.95501 -192.18012 -419.88701 -3573.8949 0 60600 -3573.895 -3573.895 7.9161037 17.162628 -2.2230066 8.8086901 -3573.895 0 60700 -3573.895 -3573.895 -0.74877912 -0.9971961 -0.49781077 -0.75133049 -3573.895 0 60800 -3573.895 -3573.895 0.12781226 -1.1146237 -0.239979 1.7380395 -3573.895 0 60900 -3573.895 -3573.895 0.013416305 -0.028583768 0.086257381 -0.017424697 -3573.895 0 61000 -3573.895 -3573.895 0.0011851096 -0.008308188 0.0058131337 0.006050383 -3573.895 0 61100 -3573.895 -3573.895 1.3539295e-05 4.6675314e-05 0.0002104949 -0.00021655233 -3573.895 0 61200 -3573.895 -3573.895 -1.6024304e-05 -2.2038386e-05 -9.5021727e-06 -1.6532352e-05 -3573.895 0 61300 -3573.895 -3573.895 -3.0935724e-08 1.4557193e-07 -2.2507371e-07 -1.3305394e-08 -3573.895 0 61400 -3573.895 -3573.895 2.3290244e-08 2.0735177e-08 8.8129089e-08 -3.8993534e-08 -3573.895 0 61409 -3573.895 -3573.895 -1.040038e-08 -4.6381779e-08 -2.2406005e-08 3.7586645e-08 -3573.895 0 Loop time of 1.41804 on 1 procs for 958 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.8934354 -3573.89499885 -3573.89499885 Force two-norm initial, final = 3.30409 7.76225e-11 Force max component initial, final = 2.61653 4.89882e-11 Final line search alpha, max atom move = 1 4.89882e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 79.70 Neigh | 0.11329 | 0.11329 | 0.11329 | 0.0 | 7.99 Comm | 0.051071 | 0.051071 | 0.051071 | 0.0 | 3.60 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1224 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 122 Dangerous builds = 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 : 61409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61409 -3574.0915 -3574.0915 -927.26847 1090.3527 -1426.6704 -2445.4878 -3574.0915 0 61500 -3574.093 -3574.093 0.70350588 50.73935 -6.3275595 -42.301273 -3574.093 0 61600 -3574.093 -3574.093 -2.0467283 -1.3840404 0.78477475 -5.5409194 -3574.093 0 61700 -3574.093 -3574.093 -3.1346273 -3.9208115 -2.2456004 -3.2374699 -3574.093 0 61800 -3574.093 -3574.093 -0.38282807 -0.16732048 -0.34959189 -0.63157182 -3574.093 0 61900 -3574.093 -3574.093 -0.47041801 0.34349199 -0.90108994 -0.8536561 -3574.093 0 62000 -3574.093 -3574.093 -0.035164407 -0.097724325 -0.096286536 0.088517641 -3574.093 0 62100 -3574.093 -3574.093 0.36319446 0.60960147 0.18213691 0.29784499 -3574.093 0 62200 -3574.093 -3574.093 0.026979971 0.040252002 0.0023423816 0.03834553 -3574.093 0 62300 -3574.093 -3574.093 -0.0018518122 -0.0027357968 -0.0012279791 -0.0015916606 -3574.093 0 62400 -3574.093 -3574.093 1.3250655e-06 3.6407699e-05 -1.2371464e-05 -2.0061039e-05 -3574.093 0 62500 -3574.093 -3574.093 -3.986149e-06 -1.5303789e-05 1.2668695e-05 -9.3233527e-06 -3574.093 0 62600 -3574.093 -3574.093 -8.517452e-08 -4.3271773e-07 -3.9644194e-08 2.1683837e-07 -3574.093 0 62657 -3574.093 -3574.093 -6.9183998e-08 -5.7066137e-08 -7.322739e-08 -7.7258468e-08 -3574.093 0 Loop time of 1.80171 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.09147996 -3574.09301038 -3574.09301038 Force two-norm initial, final = 3.30401 1.77127e-10 Force max component initial, final = 2.58299 8.16033e-11 Final line search alpha, max atom move = 1 8.16033e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.452 | 1.452 | 1.452 | 0.0 | 80.59 Neigh | 0.12841 | 0.12841 | 0.12841 | 0.0 | 7.13 Comm | 0.064591 | 0.064591 | 0.064591 | 0.0 | 3.58 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.06 Other | | 0.1553 | | | 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: 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 = 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 : 62657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62657 -3574.2862 -3574.2862 -910.34085 1127.2528 -1457.1952 -2401.0801 -3574.2862 0 62700 -3574.2876 -3574.2876 -13.791205 98.402009 -207.35532 67.5797 -3574.2876 0 62800 -3574.2876 -3574.2876 -6.1501289 -9.0775989 -16.464912 7.092124 -3574.2876 0 62900 -3574.2876 -3574.2876 -2.9012472 -2.0189076 -2.8348863 -3.8499477 -3574.2876 0 63000 -3574.2876 -3574.2876 0.088587325 0.36575942 -0.16093832 0.060940873 -3574.2876 0 63100 -3574.2876 -3574.2876 0.48817899 0.69753022 0.56165103 0.2053557 -3574.2876 0 63200 -3574.2876 -3574.2876 -0.0013330221 -0.013343528 -0.0034614853 0.012805947 -3574.2876 0 63300 -3574.2876 -3574.2876 -0.003545629 -0.0033696525 -0.0030072126 -0.0042600218 -3574.2876 0 63400 -3574.2876 -3574.2876 -0.00088036163 -0.002570883 -0.0008324414 0.0007622395 -3574.2876 0 63500 -3574.2876 -3574.2876 -5.5070396e-07 8.8501973e-07 2.0916586e-07 -2.7462975e-06 -3574.2876 0 63570 -3574.2876 -3574.2876 1.0768183e-08 1.2643139e-08 1.4501526e-08 5.1598844e-09 -3574.2876 0 Loop time of 1.3665 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.2861549 -3574.2876375 -3574.2876375 Force two-norm initial, final = 3.29292 3.81357e-11 Force max component initial, final = 2.536 1.53569e-11 Final line search alpha, max atom move = 1 1.53569e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 79.04 Neigh | 0.11986 | 0.11986 | 0.11986 | 0.0 | 8.77 Comm | 0.049275 | 0.049275 | 0.049275 | 0.0 | 3.61 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1163 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 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 : 63570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63570 -3574.4763 -3574.4763 -888.29137 1164.1851 -1485.7852 -2343.274 -3574.4763 0 63600 -3574.4777 -3574.4777 66.852014 -10.352756 77.05498 133.85382 -3574.4777 0 63700 -3574.4778 -3574.4778 36.464501 66.316218 37.957819 5.1194674 -3574.4778 0 63800 -3574.4778 -3574.4778 3.9584122 -0.93106786 16.204861 -3.3985565 -3574.4778 0 63900 -3574.4778 -3574.4778 0.0047754492 0.011864262 -0.036958768 0.039420854 -3574.4778 0 64000 -3574.4778 -3574.4778 -0.0070010374 -0.0041434695 -0.010326282 -0.006533361 -3574.4778 0 64100 -3574.4778 -3574.4778 -0.00017563784 -0.0017118054 -0.00040461675 0.0015895087 -3574.4778 0 64200 -3574.4778 -3574.4778 -0.00019915948 -0.00084963746 0.00061643239 -0.00036427338 -3574.4778 0 64219 -3574.4778 -3574.4778 0.0016626144 0.00031556748 0.0034299609 0.0012423147 -3574.4778 0 Loop time of 1.01828 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.4763476 -3574.47776743 -3574.47776743 Force two-norm initial, final = 3.27056 3.93496e-06 Force max component initial, final = 2.47486 3.62254e-06 Final line search alpha, max atom move = 1 3.62254e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76958 | 0.76958 | 0.76958 | 0.0 | 75.58 Neigh | 0.12604 | 0.12604 | 0.12604 | 0.0 | 12.38 Comm | 0.037884 | 0.037884 | 0.037884 | 0.0 | 3.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.08402 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 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 : 64219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64219 -3574.6609 -3574.6609 -860.83862 1201.0471 -1512.2338 -2271.3291 -3574.6609 0 64300 -3574.6622 -3574.6622 -38.757264 60.466056 48.772487 -225.51033 -3574.6622 0 64400 -3574.6622 -3574.6622 1.4423332 2.5378743 1.1484938 0.64063167 -3574.6622 0 64500 -3574.6622 -3574.6622 -0.75707697 0.0067000353 -0.5020237 -1.7759072 -3574.6622 0 64600 -3574.6622 -3574.6622 0.0010233752 0.0046479185 0.0097326974 -0.01131049 -3574.6622 0 64700 -3574.6622 -3574.6622 7.1143033e-05 0.00067602131 -0.00047221635 9.6241433e-06 -3574.6622 0 64800 -3574.6622 -3574.6622 3.1621541e-07 9.2566963e-07 3.987258e-07 -3.757492e-07 -3574.6622 0 64847 -3574.6622 -3574.6622 -9.8717287e-09 9.9706631e-10 1.300662e-09 -3.1912915e-08 -3574.6622 0 Loop time of 0.946437 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.66088033 -3574.6622226 -3574.6622226 Force two-norm initial, final = 3.23673 6.86178e-11 Force max component initial, final = 2.39879 3.37041e-11 Final line search alpha, max atom move = 1 3.37041e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7325 | 0.7325 | 0.7325 | 0.0 | 77.40 Neigh | 0.099407 | 0.099407 | 0.099407 | 0.0 | 10.50 Comm | 0.03496 | 0.03496 | 0.03496 | 0.0 | 3.69 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.07886 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 102 Dangerous builds = 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 : 64847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64847 -3574.8387 -3574.8387 -882.75174 1108.6869 -1564.0746 -2192.8675 -3574.8387 0 64900 -3574.8399 -3574.8399 -80.030889 95.961287 -84.68137 -251.37259 -3574.8399 0 65000 -3574.8399 -3574.8399 -32.09359 -46.5261 -26.306323 -23.448346 -3574.8399 0 65100 -3574.8399 -3574.8399 0.010237236 1.5047704 0.04107829 -1.515137 -3574.8399 0 65200 -3574.8399 -3574.8399 0.064149705 -0.28158661 0.97769355 -0.50365782 -3574.8399 0 65300 -3574.8399 -3574.8399 0.106701 0.18800796 0.1719512 -0.039856166 -3574.8399 0 65400 -3574.8399 -3574.8399 0.00076509775 0.0042272658 -0.0011433911 -0.00078858138 -3574.8399 0 65500 -3574.8399 -3574.8399 5.2721422e-05 7.8801376e-06 0.00018749775 -3.7213627e-05 -3574.8399 0 65600 -3574.8399 -3574.8399 2.6745573e-05 3.2490066e-05 2.578997e-05 2.1956685e-05 -3574.8399 0 65645 -3574.8399 -3574.8399 -1.9583483e-07 -8.6838006e-07 4.3977235e-07 -1.588968e-07 -3574.8399 0 Loop time of 1.20912 on 1 procs for 798 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 = -3574.83865764 -3574.83991323 -3574.83991323 Force two-norm initial, final = 3.16039 1.12868e-09 Force max component initial, final = 2.31585 9.1702e-10 Final line search alpha, max atom move = 1 9.1702e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93267 | 0.93267 | 0.93267 | 0.0 | 77.14 Neigh | 0.12804 | 0.12804 | 0.12804 | 0.0 | 10.59 Comm | 0.045614 | 0.045614 | 0.045614 | 0.0 | 3.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1019 | | | 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: 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 = 124 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 : 65645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65645 -3575.0083 -3575.0083 -789.15478 1273.1515 -1558.2697 -2082.3462 -3575.0083 0 65700 -3575.0094 -3575.0094 -57.610854 -38.234933 -187.5975 52.999873 -3575.0094 0 65800 -3575.0095 -3575.0095 -6.8074121 -0.52619331 -11.924643 -7.9714002 -3575.0095 0 65900 -3575.0095 -3575.0095 1.5916462 4.2286606 -1.1379513 1.6842294 -3575.0095 0 66000 -3575.0095 -3575.0095 0.011088637 0.026156438 0.0066388925 0.00047058183 -3575.0095 0 66100 -3575.0095 -3575.0095 -0.027609406 -0.039402769 -0.027164733 -0.016260715 -3575.0095 0 66200 -3575.0095 -3575.0095 -0.00050566097 -0.00012724678 -0.00093154749 -0.00045818863 -3575.0095 0 66300 -3575.0095 -3575.0095 4.5441438e-07 8.0601879e-06 -1.5797986e-05 9.1010411e-06 -3575.0095 0 66400 -3575.0095 -3575.0095 3.7443328e-07 7.4288844e-07 6.8503313e-07 -3.0462174e-07 -3575.0095 0 66500 -3575.0095 -3575.0095 -7.9540965e-09 -1.2656745e-08 -2.0634356e-08 9.4288112e-09 -3575.0095 0 66517 -3575.0095 -3575.0095 -2.6264764e-08 -2.7767075e-08 -2.2126802e-08 -2.8900414e-08 -3575.0095 0 Loop time of 1.32207 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.00834452 -3575.00949051 -3575.00949051 Force two-norm initial, final = 3.13472 7.2987e-11 Force max component initial, final = 2.19906 3.05206e-11 Final line search alpha, max atom move = 1 3.05206e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 77.27 Neigh | 0.13892 | 0.13892 | 0.13892 | 0.0 | 10.51 Comm | 0.049086 | 0.049086 | 0.049086 | 0.0 | 3.71 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.1115 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 143 Dangerous builds = 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 : 66517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66517 -3575.1685 -3575.1685 -743.96185 1308.9911 -1577.0257 -1963.8509 -3575.1685 0 66600 -3575.1695 -3575.1695 -110.21688 -173.03622 -118.74437 -38.870053 -3575.1695 0 66700 -3575.1695 -3575.1695 3.237513 19.176069 -12.651273 3.1877431 -3575.1695 0 66785 -3575.1695 -3575.1695 -1.1473323 0.64313325 0.052896809 -4.138027 -3575.1695 0 Loop time of 0.464181 on 1 procs for 268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.16847665 -3575.16950659 -3575.16950659 Force two-norm initial, final = 3.06731 0.00470293 Force max component initial, final = 2.07386 0.00436987 Final line search alpha, max atom move = 1 0.00436987 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31354 | 0.31354 | 0.31354 | 0.0 | 67.55 Neigh | 0.097104 | 0.097104 | 0.097104 | 0.0 | 20.92 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 4.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.05 Other | | 0.03447 | | | 7.43 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66785 -3575.3177 -3575.3177 -693.57767 1344.8195 -1592.7469 -1832.8056 -3575.3177 0 66800 -3575.3184 -3575.3184 -401.87834 -689.45588 -65.539748 -450.6394 -3575.3184 0 66900 -3575.3186 -3575.3186 -19.91747 25.182794 -46.379951 -38.555251 -3575.3186 0 67000 -3575.3186 -3575.3186 0.20873251 0.96739571 0.11983586 -0.46103404 -3575.3186 0 67100 -3575.3186 -3575.3186 -0.34203623 -0.29644618 -0.32943479 -0.40022771 -3575.3186 0 67200 -3575.3186 -3575.3186 0.01202953 -0.1066798 0.086193406 0.05657498 -3575.3186 0 67300 -3575.3186 -3575.3186 -0.0010477204 -0.0043523729 -0.0053320179 0.0065412295 -3575.3186 0 67400 -3575.3186 -3575.3186 -8.8846407e-07 -9.2585319e-06 1.3847986e-06 5.2083411e-06 -3575.3186 0 67412 -3575.3186 -3575.3186 -7.7084059e-06 2.2646264e-05 -1.5513557e-05 -3.0257925e-05 -3575.3186 0 Loop time of 0.994602 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.31766309 -3575.31856594 -3575.31856594 Force two-norm initial, final = 2.9932 4.78472e-08 Force max component initial, final = 1.93542 3.19523e-08 Final line search alpha, max atom move = 1 3.19523e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74941 | 0.74941 | 0.74941 | 0.0 | 75.35 Neigh | 0.12358 | 0.12358 | 0.12358 | 0.0 | 12.43 Comm | 0.037353 | 0.037353 | 0.037353 | 0.0 | 3.76 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.05 Other | | 0.08356 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 67412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67412 -3575.4545 -3575.4545 -634.37379 1378.4411 -1605.3007 -1676.2618 -3575.4545 0 67500 -3575.4552 -3575.4552 -59.185567 -14.75314 -105.42499 -57.378573 -3575.4552 0 67600 -3575.4552 -3575.4552 1.6849957 2.1660068 0.2600553 2.6289251 -3575.4552 0 67700 -3575.4552 -3575.4552 -0.41314529 0.088201826 -0.43207021 -0.89556748 -3575.4552 0 67800 -3575.4552 -3575.4552 -1.4758545 -1.7458585 -2.4375538 -0.24415113 -3575.4552 0 67900 -3575.4552 -3575.4552 -0.025372475 -0.27291026 0.052913054 0.14387978 -3575.4552 0 68000 -3575.4552 -3575.4552 0.075841727 0.10748801 0.024976206 0.09506097 -3575.4552 0 68100 -3575.4552 -3575.4552 -0.00042603538 -0.003598055 -0.0014202271 0.0037401759 -3575.4552 0 68200 -3575.4552 -3575.4552 -4.6819809e-08 -1.3077816e-07 -1.0198064e-07 9.2299368e-08 -3575.4552 0 68210 -3575.4552 -3575.4552 -4.4846932e-07 -8.2196598e-07 -2.6011776e-07 -2.6332421e-07 -3575.4552 0 Loop time of 1.21196 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.45446288 -3575.45523689 -3575.45523689 Force two-norm initial, final = 2.90428 9.81937e-10 Force max component initial, final = 1.77007 8.67908e-10 Final line search alpha, max atom move = 1 8.67908e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93988 | 0.93988 | 0.93988 | 0.0 | 77.55 Neigh | 0.12398 | 0.12398 | 0.12398 | 0.0 | 10.23 Comm | 0.044772 | 0.044772 | 0.044772 | 0.0 | 3.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.1025 | | | 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 = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68210 -3575.5774 -3575.5774 -569.71079 1411.6204 -1614.394 -1506.3588 -3575.5774 0 68300 -3575.5781 -3575.5781 -16.855008 4.1539105 -23.540179 -31.178756 -3575.5781 0 68400 -3575.5781 -3575.5781 -0.46370786 -0.31592302 -0.21414335 -0.86105721 -3575.5781 0 68500 -3575.5781 -3575.5781 -0.63868164 -2.730151 0.61026308 0.20384301 -3575.5781 0 68600 -3575.5781 -3575.5781 0.0021642784 0.0001787514 0.0037854456 0.0025286381 -3575.5781 0 68700 -3575.5781 -3575.5781 -7.9681518e-07 -1.0275374e-06 -4.1370867e-07 -9.4919944e-07 -3575.5781 0 68723 -3575.5781 -3575.5781 2.1721637e-07 3.0934073e-07 4.3701991e-07 -9.4711526e-08 -3575.5781 0 Loop time of 0.780342 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.5774229 -3575.5780636 -3575.5780636 Force two-norm initial, final = 2.81216 5.93537e-10 Force max component initial, final = 1.7047 4.61474e-10 Final line search alpha, max atom move = 1 4.61474e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59356 | 0.59356 | 0.59356 | 0.0 | 76.06 Neigh | 0.092888 | 0.092888 | 0.092888 | 0.0 | 11.90 Comm | 0.029201 | 0.029201 | 0.029201 | 0.0 | 3.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Other | | 0.06415 | | | 8.22 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: 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 = 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 : 68723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68723 -3575.6851 -3575.6851 -498.37863 1443.4451 -1619.8587 -1318.7223 -3575.6851 0 68800 -3575.6856 -3575.6856 21.038305 -23.939662 25.945564 61.109013 -3575.6856 0 68900 -3575.6856 -3575.6856 1.3925948 3.2862373 -0.95437562 1.8459227 -3575.6856 0 69000 -3575.6856 -3575.6856 0.078967959 0.073902597 0.018224145 0.14477714 -3575.6856 0 69100 -3575.6856 -3575.6856 -0.10283914 0.037305153 -0.22089505 -0.12492751 -3575.6856 0 69200 -3575.6856 -3575.6856 -0.026665858 -0.080126052 0.015862138 -0.015733661 -3575.6856 0 69263 -3575.6856 -3575.6856 0.0094265677 0.019198754 0.01160424 -0.0025232903 -3575.6856 0 Loop time of 0.854245 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.68506975 -3575.68557918 -3575.68557918 Force two-norm initial, final = 2.71656 4.0233e-05 Force max component initial, final = 1.71044 2.0271e-05 Final line search alpha, max atom move = 1 2.0271e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62746 | 0.62746 | 0.62746 | 0.0 | 73.45 Neigh | 0.12621 | 0.12621 | 0.12621 | 0.0 | 14.77 Comm | 0.032478 | 0.032478 | 0.032478 | 0.0 | 3.80 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.06751 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 134 Dangerous builds = 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 : 69263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69263 -3575.7759 -3575.7759 -420.38021 1473.6649 -1621.5045 -1113.301 -3575.7759 0 69300 -3575.7763 -3575.7763 -89.763076 -230.71419 -96.359369 57.784326 -3575.7763 0 69400 -3575.7763 -3575.7763 -10.505338 16.09458 -22.219584 -25.391012 -3575.7763 0 69500 -3575.7763 -3575.7763 0.26198235 0.22109222 0.78893514 -0.2240803 -3575.7763 0 69600 -3575.7763 -3575.7763 0.17368897 -0.019881414 0.3143641 0.22658421 -3575.7763 0 69700 -3575.7763 -3575.7763 0.00052955445 0.00068507019 0.0011379908 -0.00023439764 -3575.7763 0 69800 -3575.7763 -3575.7763 -2.5453735e-05 2.7513761e-05 -0.00024677032 0.00014289535 -3575.7763 0 69807 -3575.7763 -3575.7763 9.1747198e-06 0.00012967167 -3.18316e-05 -7.0315914e-05 -3575.7763 0 Loop time of 0.814761 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.77593605 -3575.77632135 -3575.77632135 Force two-norm initial, final = 2.62139 1.6106e-07 Force max component initial, final = 1.71214 1.36912e-07 Final line search alpha, max atom move = 1 1.36912e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63421 | 0.63421 | 0.63421 | 0.0 | 77.84 Neigh | 0.080798 | 0.080798 | 0.080798 | 0.0 | 9.92 Comm | 0.030213 | 0.030213 | 0.030213 | 0.0 | 3.71 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.0689 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 86 Dangerous builds = 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 : 69807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69807 -3575.8486 -3575.8486 -335.83065 1501.9356 -1619.2128 -890.21467 -3575.8486 0 69900 -3575.8488 -3575.8488 0.93684047 3.748267 4.2468925 -5.1846382 -3575.8488 0 70000 -3575.8488 -3575.8488 -0.65663035 -0.88691901 -0.58606301 -0.49690903 -3575.8488 0 70100 -3575.8488 -3575.8488 -0.07842273 -0.16760765 0.12612025 -0.1937808 -3575.8488 0 70200 -3575.8488 -3575.8488 0.009031711 0.0032325187 0.012439873 0.011422741 -3575.8488 0 70300 -3575.8488 -3575.8488 0.0045502058 0.0087473327 0.00014260179 0.004760683 -3575.8488 0 70400 -3575.8488 -3575.8488 -0.00031162295 0.003424614 -0.003097136 -0.0012623469 -3575.8488 0 70500 -3575.8488 -3575.8488 -4.1904996e-06 1.8098118e-05 -3.7291444e-05 6.6218272e-06 -3575.8488 0 70600 -3575.8488 -3575.8488 -1.2487219e-07 -4.9222195e-07 2.4579769e-07 -1.2819232e-07 -3575.8488 0 70622 -3575.8488 -3575.8488 -1.2482688e-07 5.6319076e-08 -3.9104853e-07 -3.975118e-08 -3575.8488 0 Loop time of 1.17607 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.84857593 -3575.8488498 -3575.8488498 Force two-norm initial, final = 2.53166 4.81292e-10 Force max component initial, final = 1.7097 4.12913e-10 Final line search alpha, max atom move = 1 4.12913e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94951 | 0.94951 | 0.94951 | 0.0 | 80.74 Neigh | 0.08102 | 0.08102 | 0.08102 | 0.0 | 6.89 Comm | 0.042327 | 0.042327 | 0.042327 | 0.0 | 3.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1023 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 86 Dangerous builds = 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 : 70622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70622 -3575.9016 -3575.9016 -244.86967 1528.0101 -1612.8221 -649.797 -3575.9016 0 70700 -3575.9018 -3575.9018 -11.096976 -14.389034 -24.312734 5.410839 -3575.9018 0 70800 -3575.9018 -3575.9018 -0.13395212 -0.10037143 -0.10237911 -0.19910582 -3575.9018 0 70848 -3575.9018 -3575.9018 -0.1585469 -0.38407542 0.66029514 -0.75186043 -3575.9018 0 Loop time of 0.385185 on 1 procs for 226 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.90158404 -3575.9017654 -3575.9017654 Force two-norm initial, final = 2.45367 0.001401 Force max component initial, final = 1.70293 0.000793868 Final line search alpha, max atom move = 1 0.000793868 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26531 | 0.26531 | 0.26531 | 0.0 | 68.88 Neigh | 0.075358 | 0.075358 | 0.075358 | 0.0 | 19.56 Comm | 0.015217 | 0.015217 | 0.015217 | 0.0 | 3.95 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.05 Other | | 0.02905 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 80 Dangerous builds = 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 : 70848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70848 -3575.9336 -3575.9336 -147.9217 1551.1682 -1601.5903 -393.343 -3575.9336 0 70900 -3575.9337 -3575.9337 10.181007 23.653955 3.9783173 2.9107498 -3575.9337 0 71000 -3575.9337 -3575.9337 1.0232499 0.89229683 1.0091427 1.16831 -3575.9337 0 71100 -3575.9337 -3575.9337 0.20653376 0.18269276 0.48124911 -0.044340591 -3575.9337 0 71200 -3575.9337 -3575.9337 -0.0008679746 -0.00092434824 -0.00096915175 -0.00071042381 -3575.9337 0 71300 -3575.9337 -3575.9337 2.294328e-08 -1.1463121e-05 1.2822694e-05 -1.2907437e-06 -3575.9337 0 71377 -3575.9337 -3575.9337 1.2077216e-07 1.0910626e-07 1.4977386e-07 1.0343637e-07 -3575.9337 0 Loop time of 0.750416 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 = -3575.93361646 -3575.93373071 -3575.93373071 Force two-norm initial, final = 2.39408 2.7953e-10 Force max component initial, final = 1.69105 1.58146e-10 Final line search alpha, max atom move = 1 1.58146e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61454 | 0.61454 | 0.61454 | 0.0 | 81.89 Neigh | 0.042539 | 0.042539 | 0.042539 | 0.0 | 5.67 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 3.56 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.07 Other | | 0.06597 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 44 Dangerous builds = 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 : 71377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71377 -3575.9434 -3575.9434 -44.860382 1572.2513 -1587.4579 -119.37455 -3575.9434 0 71400 -3575.9435 -3575.9435 -23.827993 4.6221497 -40.367097 -35.739032 -3575.9435 0 71500 -3575.9435 -3575.9435 -0.69282753 -2.6924728 -0.60733198 1.2213222 -3575.9435 0 71600 -3575.9435 -3575.9435 -0.35331074 -0.6275597 -0.1414308 -0.29094173 -3575.9435 0 71700 -3575.9435 -3575.9435 -0.025471567 -0.20344997 0.10343224 0.023603032 -3575.9435 0 71800 -3575.9435 -3575.9435 0.10194619 0.20396913 0.066720768 0.035148685 -3575.9435 0 71900 -3575.9435 -3575.9435 0.0019856279 0.0010111314 -0.00090419422 0.0058499464 -3575.9435 0 72000 -3575.9435 -3575.9435 0.002404166 0.0027434906 0.0040500554 0.000418952 -3575.9435 0 72100 -3575.9435 -3575.9435 -0.00019638866 -0.00021897748 -0.0001737078 -0.0001964807 -3575.9435 0 72200 -3575.9435 -3575.9435 1.7896143e-07 7.3567527e-08 2.3571205e-07 2.276047e-07 -3575.9435 0 72245 -3575.9435 -3575.9435 -2.7273682e-08 -4.9958682e-08 -3.0036661e-08 -1.8257027e-09 -3575.9435 0 Loop time of 1.28742 on 1 procs for 868 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 = -3575.94341228 -3575.94349136 -3575.94349136 Force two-norm initial, final = 2.36277 9.30607e-11 Force max component initial, final = 1.67612 5.27465e-11 Final line search alpha, max atom move = 1 5.27465e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0907 | 1.0907 | 1.0907 | 0.0 | 84.72 Neigh | 0.016839 | 0.016839 | 0.016839 | 0.0 | 1.31 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 3.42 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1347 | | | 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: 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 = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72245 -3575.932 -3575.932 53.560217 -1571.8934 1590.2903 142.28377 -3575.932 0 72300 -3575.932 -3575.932 2.3931537 -5.6948683 -3.2547271 16.129056 -3575.932 0 72400 -3575.932 -3575.932 -0.01266209 -0.087586953 0.1779074 -0.12830671 -3575.932 0 72500 -3575.932 -3575.932 0.00067638756 0.00089086562 -0.0004358942 0.0015741913 -3575.932 0 72556 -3575.932 -3575.932 -0.00011767594 -1.4584926e-05 -3.9623315e-05 -0.00029881958 -3575.932 0 Loop time of 0.621151 on 1 procs for 311 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 = -3575.93195288 -3575.93203344 -3575.93203344 Force two-norm initial, final = 2.36618 4.00186e-07 Force max component initial, final = 1.67911 3.15509e-07 Final line search alpha, max atom move = 1 3.15509e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4707 | 0.4707 | 0.4707 | 0.0 | 75.78 Neigh | 0.04529 | 0.04529 | 0.04529 | 0.0 | 7.29 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 4.14 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.07899 | | | 12.72 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: 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 : 72556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72556 -3575.8984 -3575.8984 156.33968 -1553.5614 1607.5928 414.98763 -3575.8984 0 72600 -3575.8985 -3575.8985 24.352595 -18.892382 74.331043 17.619123 -3575.8985 0 72700 -3575.8985 -3575.8985 -1.0535984 -0.70583809 -1.2664219 -1.1885353 -3575.8985 0 72800 -3575.8985 -3575.8985 -0.10144967 -0.045287476 -0.056774474 -0.20228705 -3575.8985 0 72900 -3575.8985 -3575.8985 -0.07676827 -0.069694999 -0.054293184 -0.10631663 -3575.8985 0 73000 -3575.8985 -3575.8985 -8.529573e-06 -9.4781078e-06 -1.3510045e-05 -2.6005667e-06 -3575.8985 0 73095 -3575.8985 -3575.8985 -2.9094008e-07 -1.6682194e-07 -6.7385519e-07 -3.2143113e-08 -3575.8985 0 Loop time of 1.01454 on 1 procs for 539 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 = -3575.89836 -3575.89847863 -3575.89847863 Force two-norm initial, final = 2.40477 7.50153e-10 Force max component initial, final = 1.69738 7.11465e-10 Final line search alpha, max atom move = 1 7.11465e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7881 | 0.7881 | 0.7881 | 0.0 | 77.68 Neigh | 0.099844 | 0.099844 | 0.099844 | 0.0 | 9.84 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 3.52 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.07 Other | | 0.09004 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 84 Dangerous builds = 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 : 73095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73095 -3575.8439 -3575.8439 253.56814 -1532.1586 1620.5469 672.31612 -3575.8439 0 73100 -3575.844 -3575.844 -272.32972 -444.6993 672.74132 -1045.0312 -3575.844 0 73200 -3575.8441 -3575.8441 -16.613899 -5.073323 -22.350632 -22.417741 -3575.8441 0 73296 -3575.8441 -3575.8441 -0.49635011 -0.85699412 -0.39935035 -0.23270586 -3575.8441 0 Loop time of 0.635565 on 1 procs for 201 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 = -3575.84389966 -3575.84408795 -3575.84408795 Force two-norm initial, final = 2.4696 0.00105273 Force max component initial, final = 1.71107 0.000904915 Final line search alpha, max atom move = 1 0.000904915 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39441 | 0.39441 | 0.39441 | 0.0 | 62.06 Neigh | 0.17832 | 0.17832 | 0.17832 | 0.0 | 28.06 Comm | 0.029055 | 0.029055 | 0.029055 | 0.0 | 4.57 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.04 Other | | 0.0335 | | | 5.27 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: 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 = 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 : 73296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73296 -3575.7699 -3575.7699 344.34963 -1508.8467 1628.7671 913.12849 -3575.7699 0 73300 -3575.77 -3575.77 -772.21565 -1242.5573 -386.98326 -687.10642 -3575.77 0 73400 -3575.7702 -3575.7702 -7.5146242 -18.275043 -12.376055 8.1072252 -3575.7702 0 73500 -3575.7702 -3575.7702 -0.20969388 0.16998402 -0.35900453 -0.44006112 -3575.7702 0 73600 -3575.7702 -3575.7702 -0.013698461 -0.0203569 -0.026748902 0.0060104192 -3575.7702 0 73700 -3575.7702 -3575.7702 1.7298322e-06 -1.9500153e-05 2.3870611e-05 8.1903797e-07 -3575.7702 0 73751 -3575.7702 -3575.7702 2.0797442e-07 8.7469205e-08 5.0810002e-07 2.8354023e-08 -3575.7702 0 Loop time of 1.5321 on 1 procs for 455 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 = -3575.76992103 -3575.77020378 -3575.77020378 Force two-norm initial, final = 2.55299 7.4975e-10 Force max component initial, final = 1.71976 5.36471e-10 Final line search alpha, max atom move = 1 5.36471e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 77.42 Neigh | 0.15377 | 0.15377 | 0.15377 | 0.0 | 10.04 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 3.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.04 Other | | 0.1306 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73751 -3575.6778 -3575.6778 429.87189 -1481.3819 1633.5355 1137.462 -3575.6778 0 73800 -3575.6782 -3575.6782 -7.0972194 6.1676886 10.02847 -37.487817 -3575.6782 0 73900 -3575.6782 -3575.6782 -2.2729122 -0.68857781 -4.6194349 -1.5107239 -3575.6782 0 74000 -3575.6782 -3575.6782 0.58021594 -0.26480447 0.82663118 1.1788211 -3575.6782 0 74100 -3575.6782 -3575.6782 0.14263257 0.12254396 0.033842784 0.27151096 -3575.6782 0 74200 -3575.6782 -3575.6782 -1.9659547e-05 -0.00011928848 -0.00013096521 0.00019127505 -3575.6782 0 74237 -3575.6782 -3575.6782 -3.200543e-07 -1.4391198e-07 2.1554213e-06 -2.9716722e-06 -3575.6782 0 Loop time of 1.29335 on 1 procs for 486 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 = -3575.67783216 -3575.6782285 -3575.6782285 Force two-norm initial, final = 2.64716 1.73908e-08 Force max component initial, final = 1.72482 3.89249e-09 Final line search alpha, max atom move = 1 3.89249e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 77.58 Neigh | 0.12896 | 0.12896 | 0.12896 | 0.0 | 9.97 Comm | 0.046675 | 0.046675 | 0.046675 | 0.0 | 3.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1136 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 84 Dangerous builds = 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 : 74237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74237 -3575.5691 -3575.5691 508.42827 -1452.6213 1633.7408 1344.1653 -3575.5691 0 74300 -3575.5696 -3575.5696 3.3780986 -22.911961 19.768793 13.277464 -3575.5696 0 74400 -3575.5696 -3575.5696 -0.010797046 -3.5134266 1.7396162 1.7414192 -3575.5696 0 74500 -3575.5696 -3575.5696 0.098185867 0.15500014 -0.03508927 0.17464673 -3575.5696 0 74600 -3575.5696 -3575.5696 5.3499746e-05 -5.1559626e-05 2.1483972e-05 0.00019057489 -3575.5696 0 74700 -3575.5696 -3575.5696 5.2253373e-07 -3.3412571e-08 6.8253323e-07 9.1848053e-07 -3575.5696 0 74800 -3575.5696 -3575.5696 2.8643902e-08 -8.7549279e-08 -3.998556e-08 2.1346654e-07 -3575.5696 0 74831 -3575.5696 -3575.5696 -3.7550154e-09 2.0907753e-08 1.3081145e-08 -4.5253944e-08 -3575.5696 0 Loop time of 1.06859 on 1 procs for 594 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 = -3575.5690819 -3575.56960408 -3575.56960408 Force two-norm initial, final = 2.74643 6.55093e-11 Force max component initial, final = 1.72506 4.77833e-11 Final line search alpha, max atom move = 1 4.77833e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82054 | 0.82054 | 0.82054 | 0.0 | 76.79 Neigh | 0.10276 | 0.10276 | 0.10276 | 0.0 | 9.62 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 3.54 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.1067 | | | 9.99 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: 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 = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74831 -3575.4451 -3575.4451 580.3872 -1422.0062 1629.9288 1533.2389 -3575.4451 0 74900 -3575.4458 -3575.4458 -51.257923 -151.71003 -2.4773192 0.41357847 -3575.4458 0 75000 -3575.4458 -3575.4458 2.6725484 -3.8048133 -3.991769 15.814227 -3575.4458 0 75100 -3575.4458 -3575.4458 1.6422285 1.4689243 1.8446066 1.6131546 -3575.4458 0 75200 -3575.4458 -3575.4458 -0.12003664 0.014977187 -0.17451753 -0.20056956 -3575.4458 0 75300 -3575.4458 -3575.4458 -8.2214032e-05 0.00049300768 6.5905738e-05 -0.00080555552 -3575.4458 0 75316 -3575.4458 -3575.4458 -6.0690601e-05 -0.00015741107 -5.4208731e-05 2.9547997e-05 -3575.4458 0 Loop time of 1.81585 on 1 procs for 485 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 = -3575.44513819 -3575.44579309 -3575.44579309 Force two-norm initial, final = 2.84564 2.61277e-07 Force max component initial, final = 1.72107 1.66224e-07 Final line search alpha, max atom move = 1 1.66224e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 72.56 Neigh | 0.28271 | 0.28271 | 0.28271 | 0.0 | 15.57 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 2.96 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.03 Other | | 0.1611 | | | 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: 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 = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75316 -3575.3075 -3575.3075 645.69803 -1389.8142 1622.2684 1704.6399 -3575.3075 0 75400 -3575.3083 -3575.3083 13.757049 67.849106 -23.324808 -3.2531512 -3575.3083 0 75500 -3575.3083 -3575.3083 -2.985316 -1.778693 -1.5563431 -5.6209119 -3575.3083 0 75600 -3575.3083 -3575.3083 -0.033839904 0.041868531 -0.14016492 -0.0032233207 -3575.3083 0 75700 -3575.3083 -3575.3083 -0.00083547793 -0.00023634754 -0.0022982937 2.820747e-05 -3575.3083 0 75795 -3575.3083 -3575.3083 8.2446047e-08 3.8517196e-08 8.5220673e-08 1.2360027e-07 -3575.3083 0 Loop time of 0.959486 on 1 procs for 479 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 = -3575.30747192 -3575.30826137 -3575.30826137 Force two-norm initial, final = 2.94091 2.24436e-10 Force max component initial, final = 1.8 1.30514e-10 Final line search alpha, max atom move = 1 1.30514e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73013 | 0.73013 | 0.73013 | 0.0 | 76.10 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 11.58 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 | 3.56 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.08335 | | | 8.69 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: 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 = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75795 -3575.1575 -3575.1575 704.38099 -1356.3043 1610.9515 1858.4958 -3575.1575 0 75800 -3575.158 -3575.158 -1306.8278 -2590.9421 1008.4497 -2337.9911 -3575.158 0 75900 -3575.1585 -3575.1585 -17.150478 -7.0812585 -32.10896 -12.261216 -3575.1585 0 76000 -3575.1585 -3575.1585 -4.9517542 -0.14357294 -12.671202 -2.0404879 -3575.1585 0 76100 -3575.1585 -3575.1585 0.045262474 -0.037537567 -0.05409276 0.22741775 -3575.1585 0 76200 -3575.1585 -3575.1585 0.001338213 0.0055601514 -0.012997723 0.011452211 -3575.1585 0 76300 -3575.1585 -3575.1585 7.677225e-05 0.000125638 4.2008357e-05 6.2670391e-05 -3575.1585 0 76390 -3575.1585 -3575.1585 1.0372709e-08 1.6727818e-08 1.7610568e-08 -3.2202583e-09 -3575.1585 0 Loop time of 1.29731 on 1 procs for 595 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 = -3575.1575413 -3575.15846274 -3575.15846274 Force two-norm initial, final = 3.02938 9.11376e-11 Force max component initial, final = 1.96251 2.77685e-11 Final line search alpha, max atom move = 1 2.77685e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95831 | 0.95831 | 0.95831 | 0.0 | 73.87 Neigh | 0.18159 | 0.18159 | 0.18159 | 0.0 | 14.00 Comm | 0.055566 | 0.055566 | 0.055566 | 0.0 | 4.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1011 | | | 7.79 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: 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 = 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 : 76390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76390 -3574.9968 -3574.9968 756.5179 -1321.7169 1596.1868 1995.0838 -3574.9968 0 76400 -3574.9975 -3574.9975 -317.91597 -410.94576 0.86417361 -543.66632 -3574.9975 0 76500 -3574.9978 -3574.9978 -67.030369 -17.159378 -66.173228 -117.7585 -3574.9978 0 76600 -3574.9978 -3574.9978 -0.55078522 0.41891554 -2.1163517 0.045080489 -3574.9978 0 76700 -3574.9978 -3574.9978 -0.13721836 -2.1307968 2.0458504 -0.32670875 -3574.9978 0 76800 -3574.9978 -3574.9978 -0.0072413704 0.00856835 -0.01562321 -0.014669252 -3574.9978 0 76900 -3574.9978 -3574.9978 0.00019104343 -0.00011745486 0.00014948281 0.00054110233 -3574.9978 0 76981 -3574.9978 -3574.9978 -1.4137932e-08 5.5944508e-08 1.9689334e-08 -1.1804764e-07 -3574.9978 0 Loop time of 1.14978 on 1 procs for 591 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 = -3574.99677846 -3574.99782566 -3574.99782566 Force two-norm initial, final = 3.10897 2.53801e-10 Force max component initial, final = 2.10679 1.24656e-10 Final line search alpha, max atom move = 1 1.24656e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87001 | 0.87001 | 0.87001 | 0.0 | 75.67 Neigh | 0.14852 | 0.14852 | 0.14852 | 0.0 | 12.92 Comm | 0.039966 | 0.039966 | 0.039966 | 0.0 | 3.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.09052 | | | 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: 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 = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76981 -3574.8266 -3574.8266 802.24396 -1286.2706 1578.195 2114.8075 -3574.8266 0 77000 -3574.8276 -3574.8276 123.43491 69.53127 7.1232676 293.65018 -3574.8276 0 77100 -3574.8277 -3574.8277 7.4955558 13.600142 17.174017 -8.2874912 -3574.8277 0 77200 -3574.8277 -3574.8277 0.060241506 -0.92986888 -0.11458077 1.2251742 -3574.8277 0 77300 -3574.8277 -3574.8277 -0.2930638 -0.32405794 -0.20225083 -0.35288263 -3574.8277 0 77400 -3574.8277 -3574.8277 -0.00038717691 -0.0061043825 0.0019096628 0.003033189 -3574.8277 0 77500 -3574.8277 -3574.8277 -0.00024836759 -6.8888822e-05 -0.00043126104 -0.00024495292 -3574.8277 0 77600 -3574.8277 -3574.8277 1.2526703e-06 9.8842087e-07 1.162765e-05 -8.8580602e-06 -3574.8277 0 77628 -3574.8277 -3574.8277 8.1181626e-07 1.5720873e-06 6.8436634e-07 1.7899515e-07 -3574.8277 0 Loop time of 1.63634 on 1 procs for 647 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 = -3574.8265783 -3574.82774204 -3574.82774204 Force two-norm initial, final = 3.17827 1.89603e-09 Force max component initial, final = 2.23328 1.66027e-09 Final line search alpha, max atom move = 1 1.66027e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 77.21 Neigh | 0.1285 | 0.1285 | 0.1285 | 0.0 | 7.85 Comm | 0.057173 | 0.057173 | 0.057173 | 0.0 | 3.49 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0046721 | 0.0046721 | 0.0046721 | 0.0 | 0.29 Other | | 0.1825 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77628 -3574.6484 -3574.6484 896.29005 -1122.1398 1584.613 2226.397 -3574.6484 0 77700 -3574.6496 -3574.6496 24.458883 -40.164637 54.869738 58.671547 -3574.6496 0 77800 -3574.6497 -3574.6497 0.58546418 36.222056 -8.3392875 -26.126376 -3574.6497 0 77900 -3574.6497 -3574.6497 0.76388398 -1.9634259 1.9602594 2.2948185 -3574.6497 0 78000 -3574.6497 -3574.6497 0.0012742027 -0.033408606 0.073464863 -0.036233649 -3574.6497 0 78019 -3574.6497 -3574.6497 0.00081240678 -0.0024101326 1.1551621e-05 0.0048358013 -3574.6497 0 Loop time of 0.913019 on 1 procs for 391 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 = -3574.64839969 -3574.64967337 -3574.64967337 Force two-norm initial, final = 3.20564 6.11889e-06 Force max component initial, final = 2.35119 5.10683e-06 Final line search alpha, max atom move = 1 5.10683e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63022 | 0.63022 | 0.63022 | 0.0 | 69.03 Neigh | 0.15895 | 0.15895 | 0.15895 | 0.0 | 17.41 Comm | 0.030853 | 0.030853 | 0.030853 | 0.0 | 3.38 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.05 Other | | 0.09247 | | | 10.13 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: 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 = 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 : 78019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78019 -3574.4636 -3574.4636 874.7421 -1214.463 1533.06 2305.6293 -3574.4636 0 78100 -3574.4649 -3574.4649 -137.85215 -146.01561 -134.97233 -132.56851 -3574.4649 0 78200 -3574.4649 -3574.4649 13.562062 2.2558108 25.287515 13.14286 -3574.4649 0 78277 -3574.4649 -3574.4649 0.0059164372 -0.0040681251 -0.02159003 0.043407467 -3574.4649 0 Loop time of 0.517657 on 1 procs for 258 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 = -3574.46356693 -3574.46492733 -3574.46492733 Force two-norm initial, final = 3.2828 8.46275e-05 Force max component initial, final = 2.43495 4.58416e-05 Final line search alpha, max atom move = 1 4.58416e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33331 | 0.33331 | 0.33331 | 0.0 | 64.39 Neigh | 0.12456 | 0.12456 | 0.12456 | 0.0 | 24.06 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 4.06 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Other | | 0.03846 | | | 7.43 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: 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 = 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 : 78277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78277 -3574.2733 -3574.2733 956.88978 -1090.532 1509.7808 2451.4205 -3574.2733 0 78300 -3574.2746 -3574.2746 -322.77438 -726.46037 -121.82197 -120.04079 -3574.2746 0 78400 -3574.2748 -3574.2748 8.3033357 -1.2455398 16.125226 10.03032 -3574.2748 0 78500 -3574.2748 -3574.2748 -0.20944426 0.96625588 -0.8906102 -0.70397847 -3574.2748 0 78600 -3574.2748 -3574.2748 -0.018959115 0.25192165 9.0173424e-05 -0.30888917 -3574.2748 0 78700 -3574.2748 -3574.2748 -0.00080420377 -0.001005453 0.00029320058 -0.0017003589 -3574.2748 0 78800 -3574.2748 -3574.2748 -8.8967756e-07 -1.204241e-05 -1.2987297e-05 2.2360675e-05 -3574.2748 0 78900 -3574.2748 -3574.2748 -4.9956752e-07 -1.3623511e-06 -6.5751039e-07 5.2115889e-07 -3574.2748 0 78984 -3574.2748 -3574.2748 9.1375108e-08 -1.8481369e-08 5.3085128e-08 2.3952157e-07 -3574.2748 0 Loop time of 1.8903 on 1 procs for 707 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 = -3574.27333963 -3574.27480472 -3574.27480472 Force two-norm initial, final = 3.34598 2.7721e-10 Force max component initial, final = 2.589 2.52962e-10 Final line search alpha, max atom move = 1 2.52962e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4444 | 1.4444 | 1.4444 | 0.0 | 76.41 Neigh | 0.19578 | 0.19578 | 0.19578 | 0.0 | 10.36 Comm | 0.047389 | 0.047389 | 0.047389 | 0.0 | 2.51 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.04 Other | | 0.2018 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 120 Dangerous builds = 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 : 78984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78984 -3574.0788 -3574.0788 924.15594 -1140.6444 1477.8832 2435.229 -3574.0788 0 79000 -3574.08 -3574.08 83.465129 63.982261 258.85688 -72.443754 -3574.08 0 79100 -3574.0803 -3574.0803 3.5268633 1.3790024 5.9890054 3.2125821 -3574.0803 0 79200 -3574.0803 -3574.0803 0.013322952 -0.11826764 0.1295075 0.028728996 -3574.0803 0 79300 -3574.0803 -3574.0803 0.0025059861 -0.006724308 0.010570744 0.0036715224 -3574.0803 0 79400 -3574.0803 -3574.0803 -9.0399137e-07 3.8339056e-05 4.932741e-05 -9.037844e-05 -3574.0803 0 79500 -3574.0803 -3574.0803 -1.5752016e-07 -5.0695864e-08 -3.1663657e-07 -1.0522805e-07 -3574.0803 0 79508 -3574.0803 -3574.0803 2.2856041e-07 9.4141551e-07 -2.7798278e-08 -2.2793601e-07 -3574.0803 0 Loop time of 1.14949 on 1 procs for 524 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 = -3574.07880687 -3574.08030663 -3574.08030663 Force two-norm initial, final = 3.339 1.03126e-09 Force max component initial, final = 2.57199 9.94352e-10 Final line search alpha, max atom move = 1 9.94352e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93561 | 0.93561 | 0.93561 | 0.0 | 81.39 Neigh | 0.092313 | 0.092313 | 0.092313 | 0.0 | 8.03 Comm | 0.032844 | 0.032844 | 0.032844 | 0.0 | 2.86 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.08804 | | | 7.66 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: 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 = 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 : 79508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79508 -3573.881 -3573.881 941.12694 -1103.4544 1447.1804 2479.6548 -3573.881 0 79600 -3573.8825 -3573.8825 -40.270625 2.3059687 15.968869 -139.08671 -3573.8825 0 79700 -3573.8825 -3573.8825 -0.23401436 2.1061043 5.3183874 -8.1265348 -3573.8825 0 79800 -3573.8825 -3573.8825 -0.036907007 -0.028894631 -0.050766729 -0.03105966 -3573.8825 0 79900 -3573.8825 -3573.8825 -0.00047566107 -0.00040810086 -0.00042313377 -0.00059574859 -3573.8825 0 80000 -3573.8825 -3573.8825 -1.921748e-07 -2.4705217e-07 7.1230154e-07 -1.0417738e-06 -3573.8825 0 80079 -3573.8825 -3573.8825 -2.541646e-08 1.209253e-08 -3.3677454e-08 -5.4664455e-08 -3573.8825 0 Loop time of 2.03055 on 1 procs for 571 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 = -3573.88096538 -3573.88251239 -3573.88251239 Force two-norm initial, final = 3.34995 8.68435e-11 Force max component initial, final = 2.619 5.77358e-11 Final line search alpha, max atom move = 1 5.77358e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.526 | 1.526 | 1.526 | 0.0 | 75.15 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 12.37 Comm | 0.085228 | 0.085228 | 0.085228 | 0.0 | 4.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.03 Other | | 0.1674 | | | 8.24 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 = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80079 -3573.681 -3573.681 1007.7534 -1011.6475 1490.8365 2544.0713 -3573.681 0 80100 -3573.6824 -3573.6824 83.258924 133.61159 115.29677 0.86841404 -3573.6824 0 80200 -3573.6826 -3573.6826 -55.005098 -86.028844 -37.631043 -41.355408 -3573.6826 0 80300 -3573.6826 -3573.6826 0.080413862 0.04676096 -0.18332813 0.37780876 -3573.6826 0 80400 -3573.6826 -3573.6826 0.044493563 0.047664232 0.04006048 0.045755976 -3573.6826 0 80500 -3573.6826 -3573.6826 -2.3288043e-05 0.00013876799 0.00010907775 -0.00031770987 -3573.6826 0 80600 -3573.6826 -3573.6826 -8.0860732e-08 1.8096605e-07 -3.2432577e-07 -9.9222468e-08 -3573.6826 0 80696 -3573.6826 -3573.6826 1.3820387e-07 -1.9458854e-07 3.6694354e-07 2.4225661e-07 -3573.6826 0 Loop time of 2.00048 on 1 procs for 617 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 = -3573.6809646 -3573.68256495 -3573.68256495 Force two-norm initial, final = 3.39565 5.33799e-10 Force max component initial, final = 2.68713 3.87584e-10 Final line search alpha, max atom move = 1 3.87584e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 74.19 Neigh | 0.16438 | 0.16438 | 0.16438 | 0.0 | 8.22 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 6.18 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.03 Other | | 0.2276 | | | 11.38 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 = 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 : 80696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80696 -3573.4798 -3573.4798 960.13909 -1029.2259 1379.6033 2530.0399 -3573.4798 0 80700 -3573.4801 -3573.4801 -1810.8127 -3309.1848 -2299.4761 176.22267 -3573.4801 0 80800 -3573.4814 -3573.4814 -43.85682 -65.530356 -68.06733 2.0272283 -3573.4814 0 80900 -3573.4814 -3573.4814 8.1248091 -4.3914622 17.91088 10.85501 -3573.4814 0 81000 -3573.4814 -3573.4814 -5.0683534 -0.03028865 -5.5257118 -9.6490599 -3573.4814 0 81100 -3573.4814 -3573.4814 -0.00063098091 0.016586235 -0.0066827716 -0.011796406 -3573.4814 0 81200 -3573.4814 -3573.4814 -0.01884405 -0.025131102 -0.031358222 -4.2825036e-05 -3573.4814 0 81300 -3573.4814 -3573.4814 -8.7599588e-05 -0.00022965868 -0.00048436258 0.0004512225 -3573.4814 0 81400 -3573.4814 -3573.4814 -4.3194794e-06 0.00027548622 -9.2573693e-05 -0.00019587096 -3573.4814 0 81484 -3573.4814 -3573.4814 -1.4756851e-07 -2.0987161e-06 2.9932789e-06 -1.3372683e-06 -3573.4814 0 Loop time of 2.69049 on 1 procs for 788 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 = -3573.47981672 -3573.48143132 -3573.48143132 Force two-norm initial, final = 3.33764 4.12382e-09 Force max component initial, final = 2.67241 3.16177e-09 Final line search alpha, max atom move = 1 3.16177e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9786 | 1.9786 | 1.9786 | 0.0 | 73.54 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 12.54 Comm | 0.075409 | 0.075409 | 0.075409 | 0.0 | 2.80 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.03 Other | | 0.2979 | | | 11.07 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 = 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 : 81484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81484 -3573.2785 -3573.2785 962.75458 -992.19924 1343.2951 2537.1679 -3573.2785 0 81500 -3573.2798 -3573.2798 -90.195767 37.636064 -959.64017 651.4168 -3573.2798 0 81600 -3573.2801 -3573.2801 48.634546 7.9445908 103.49121 34.467834 -3573.2801 0 81700 -3573.2801 -3573.2801 -6.5289557 -5.0482339 0.66547149 -15.204105 -3573.2801 0 81800 -3573.2801 -3573.2801 0.00029718905 0.00080458565 0.0006494094 -0.00056242791 -3573.2801 0 81871 -3573.2801 -3573.2801 4.0137304e-05 -7.8629103e-05 0.00015593915 4.3101866e-05 -3573.2801 0 Loop time of 1.48131 on 1 procs for 387 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 = -3573.27847588 -3573.28007602 -3573.28007602 Force two-norm initial, final = 3.31505 3.05041e-07 Force max component initial, final = 2.68004 1.64723e-07 Final line search alpha, max atom move = 1 1.64723e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 69.30 Neigh | 0.31846 | 0.31846 | 0.31846 | 0.0 | 21.50 Comm | 0.040537 | 0.040537 | 0.040537 | 0.0 | 2.74 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.03 Other | | 0.09523 | | | 6.43 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 = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81871 -3573.0776 -3573.0776 1016.414 -925.92251 1309.2583 2665.9063 -3573.0776 0 81900 -3573.0791 -3573.0791 -28.649281 -0.95789279 -98.176115 13.186165 -3573.0791 0 82000 -3573.0792 -3573.0792 -6.2153074 -18.977646 -2.5442994 2.8760232 -3573.0792 0 82100 -3573.0793 -3573.0793 5.9420696 14.711107 -13.925164 17.040266 -3573.0793 0 82112 -3573.0793 -3573.0793 -0.16719951 -0.34373023 0.10518856 -0.26305685 -3573.0793 0 Loop time of 1.03375 on 1 procs for 241 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 = -3573.07761639 -3573.07925034 -3573.07925034 Force two-norm initial, final = 3.39135 0.000734386 Force max component initial, final = 2.81613 0.000363123 Final line search alpha, max atom move = 1 0.000363123 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62256 | 0.62256 | 0.62256 | 0.0 | 60.22 Neigh | 0.28199 | 0.28199 | 0.28199 | 0.0 | 27.28 Comm | 0.058169 | 0.058169 | 0.058169 | 0.0 | 5.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.03 Other | | 0.07063 | | | 6.83 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: 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 = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82112 -3572.8782 -3572.8782 956.27068 -919.3298 1267.7411 2520.4008 -3572.8782 0 82200 -3572.8798 -3572.8798 12.823391 13.178762 13.152873 12.138538 -3572.8798 0 82300 -3572.8798 -3572.8798 -0.25881856 -0.56119735 -0.15992244 -0.055335894 -3572.8798 0 82400 -3572.8798 -3572.8798 -0.013759506 -0.022336327 6.5000851e-05 -0.019007191 -3572.8798 0 82500 -3572.8798 -3572.8798 8.3772417e-05 8.6806563e-05 7.9932878e-05 8.4577809e-05 -3572.8798 0 82600 -3572.8798 -3572.8798 1.3894101e-08 9.0728919e-08 -6.3371349e-08 1.4324735e-08 -3572.8798 0 82630 -3572.8798 -3572.8798 -1.0984963e-08 -4.3043171e-08 -4.4164833e-08 5.4253116e-08 -3572.8798 0 Loop time of 1.79589 on 1 procs for 518 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 = -3572.87821001 -3572.87977953 -3572.87977953 Force two-norm initial, final = 3.24178 9.36655e-11 Force max component initial, final = 2.66253 5.7312e-11 Final line search alpha, max atom move = 1 5.7312e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2887 | 1.2887 | 1.2887 | 0.0 | 71.76 Neigh | 0.22795 | 0.22795 | 0.22795 | 0.0 | 12.69 Comm | 0.075614 | 0.075614 | 0.075614 | 0.0 | 4.21 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.03 Other | | 0.2029 | | | 11.30 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: 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 = 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 : 82630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82630 -3572.6807 -3572.6807 948.0619 -882.98917 1228.3683 2498.8065 -3572.6807 0 82700 -3572.6822 -3572.6822 -150.11753 -102.66654 -142.29301 -205.39303 -3572.6822 0 82800 -3572.6823 -3572.6823 -1.2415879 -5.249254 3.8488676 -2.3243772 -3572.6823 0 82900 -3572.6823 -3572.6823 -0.069380351 0.078017431 -0.23597822 -0.050180264 -3572.6823 0 82945 -3572.6823 -3572.6823 0.0011566212 0.0042218179 -0.041566484 0.04081453 -3572.6823 0 Loop time of 1.1377 on 1 procs for 315 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 = -3572.6807477 -3572.68228564 -3572.68228564 Force two-norm initial, final = 3.19257 6.26333e-05 Force max component initial, final = 2.63981 4.3913e-05 Final line search alpha, max atom move = 1 4.3913e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85974 | 0.85974 | 0.85974 | 0.0 | 75.57 Neigh | 0.16472 | 0.16472 | 0.16472 | 0.0 | 14.48 Comm | 0.054705 | 0.054705 | 0.054705 | 0.0 | 4.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.03 Other | | 0.05811 | | | 5.11 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: 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 = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82945 -3572.486 -3572.486 1100.4832 -786.65391 1224.8679 2863.2355 -3572.486 0 83000 -3572.4875 -3572.4875 -23.080736 -47.828564 -0.25712537 -21.156517 -3572.4875 0 83100 -3572.4876 -3572.4876 0.69103715 0.87535976 7.5678263 -6.3700746 -3572.4876 0 83166 -3572.4876 -3572.4876 -0.11539438 0.99340167 -1.5265221 0.18693727 -3572.4876 0 Loop time of 0.915213 on 1 procs for 221 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 = -3572.4860195 -3572.48764874 -3572.48764874 Force two-norm initial, final = 3.48949 0.00197911 Force max component initial, final = 3.02491 0.00161277 Final line search alpha, max atom move = 1 0.00161277 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48647 | 0.48647 | 0.48647 | 0.0 | 53.15 Neigh | 0.34672 | 0.34672 | 0.34672 | 0.0 | 37.88 Comm | 0.031907 | 0.031907 | 0.031907 | 0.0 | 3.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Other | | 0.04982 | | | 5.44 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: 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 = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83166 -3572.295 -3572.295 920.56591 -810.27013 1144.8614 2427.1065 -3572.295 0 83200 -3572.2964 -3572.2964 18.320375 46.559801 35.368238 -26.966913 -3572.2964 0 83300 -3572.2965 -3572.2965 6.7598827 5.7642698 4.9691113 9.5462671 -3572.2965 0 83400 -3572.2965 -3572.2965 3.2535948 4.139491 7.16294 -1.5416467 -3572.2965 0 83500 -3572.2965 -3572.2965 -0.047860961 -0.084513805 0.051711752 -0.11078083 -3572.2965 0 83600 -3572.2965 -3572.2965 -3.8564402e-06 6.0996215e-05 -0.00017871578 0.00010615025 -3572.2965 0 83683 -3572.2965 -3572.2965 1.5875575e-07 -9.6802016e-07 -1.2377013e-07 1.5680575e-06 -3572.2965 0 Loop time of 1.81125 on 1 procs for 517 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 = -3572.29501293 -3572.29646014 -3572.29646014 Force two-norm initial, final = 3.06613 2.52238e-09 Force max component initial, final = 2.56426 1.65666e-09 Final line search alpha, max atom move = 1 1.65666e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 74.48 Neigh | 0.2582 | 0.2582 | 0.2582 | 0.0 | 14.26 Comm | 0.044617 | 0.044617 | 0.044617 | 0.0 | 2.46 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.03 Other | | 0.1587 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59555 ave 59555 max 59555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59555 Ave neighs/atom = 513.405 Neighbor list builds = 128 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 : 83683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83683 -3572.1077 -3572.1077 903.24929 -776.39629 1104.8652 2381.2789 -3572.1077 0 83700 -3572.1089 -3572.1089 134.31727 -28.507602 457.79269 -26.333265 -3572.1089 0 83800 -3572.1091 -3572.1091 -22.756132 -11.625419 -34.698576 -21.944402 -3572.1091 0 83900 -3572.1091 -3572.1091 -0.0019533066 0.016239135 0.016868527 -0.038967581 -3572.1091 0 84000 -3572.1091 -3572.1091 0.0037728325 0.0033796118 0.0053156435 0.0026232422 -3572.1091 0 84100 -3572.1091 -3572.1091 -0.00011844785 -7.3034415e-05 -6.1785708e-05 -0.00022052342 -3572.1091 0 84120 -3572.1091 -3572.1091 -4.0437909e-06 -1.1675086e-05 -6.5360196e-06 6.0797325e-06 -3572.1091 0 Loop time of 1.557 on 1 procs for 437 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 = -3572.10769376 -3572.10908181 -3572.10908181 Force two-norm initial, final = 2.99506 1.55553e-08 Force max component initial, final = 2.51594 1.2336e-08 Final line search alpha, max atom move = 1 1.2336e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 64.92 Neigh | 0.32823 | 0.32823 | 0.32823 | 0.0 | 21.08 Comm | 0.093554 | 0.093554 | 0.093554 | 0.0 | 6.01 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.03 Other | | 0.1237 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 84120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84120 -3571.9248 -3571.9248 937.8408 -721.23167 1172.5809 2362.1732 -3571.9248 0 84200 -3571.9261 -3571.9261 -21.601996 -142.33121 51.452783 26.072439 -3571.9261 0 84300 -3571.9261 -3571.9261 1.5129576 5.2488112 -1.8436302 1.1336918 -3571.9261 0 84400 -3571.9261 -3571.9261 -0.29117355 0.10894025 -0.57598851 -0.40647238 -3571.9261 0 84500 -3571.9261 -3571.9261 -0.0047721793 -0.008588427 0.0021341421 -0.0078622529 -3571.9261 0 84600 -3571.9261 -3571.9261 -0.00018011099 -0.00073738705 -0.00038542905 0.00058248312 -3571.9261 0 84700 -3571.9261 -3571.9261 -5.1407358e-06 -9.7148741e-08 -6.3278797e-06 -8.9971789e-06 -3571.9261 0 84800 -3571.9261 -3571.9261 2.4760889e-07 3.071718e-07 1.8539382e-07 2.5026106e-07 -3571.9261 0 84813 -3571.9261 -3571.9261 6.0564721e-08 8.1192138e-07 -5.2179303e-07 -1.0843419e-07 -3571.9261 0 Loop time of 2.35495 on 1 procs for 693 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 = -3571.92478686 -3571.92613212 -3571.92613212 Force two-norm initial, final = 2.98769 1.04207e-09 Force max component initial, final = 2.49584 8.5791e-10 Final line search alpha, max atom move = 1 8.5791e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8833 | 1.8833 | 1.8833 | 0.0 | 79.97 Neigh | 0.19335 | 0.19335 | 0.19335 | 0.0 | 8.21 Comm | 0.075017 | 0.075017 | 0.075017 | 0.0 | 3.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.03 Other | | 0.2023 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 84813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84813 -3571.7467 -3571.7467 860.67549 -707.70456 1019.7204 2270.0107 -3571.7467 0 84900 -3571.748 -3571.748 88.320471 -0.011209764 185.32214 79.650479 -3571.748 0 85000 -3571.748 -3571.748 -0.47997914 -0.56181016 3.0358244 -3.9139516 -3571.748 0 85100 -3571.748 -3571.748 0.026829855 0.085689957 0.1186252 -0.12382559 -3571.748 0 85200 -3571.748 -3571.748 -2.2086972e-05 -7.8104695e-05 -6.927488e-05 8.111866e-05 -3571.748 0 85291 -3571.748 -3571.748 2.6662742e-08 3.9933009e-08 4.360288e-08 -3.547662e-09 -3571.748 0 Loop time of 1.74772 on 1 procs for 478 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 = -3571.74672413 -3571.74798033 -3571.74798033 Force two-norm initial, final = 2.83203 8.75338e-11 Force max component initial, final = 2.39855 4.60729e-11 Final line search alpha, max atom move = 1 4.60729e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 71.01 Neigh | 0.29616 | 0.29616 | 0.29616 | 0.0 | 16.95 Comm | 0.091601 | 0.091601 | 0.091601 | 0.0 | 5.24 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.03 Other | | 0.1182 | | | 6.77 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: 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 = 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 : 85291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85291 -3571.5739 -3571.5739 836.2098 -674.04246 976.86762 2205.8042 -3571.5739 0 85300 -3571.5747 -3571.5747 7.6380102 747.57276 446.82766 -1171.4864 -3571.5747 0 85400 -3571.575 -3571.575 27.811276 119.97885 -5.3758241 -31.169197 -3571.575 0 85500 -3571.575 -3571.575 -0.41287179 -3.3567752 2.8390551 -0.72089523 -3571.575 0 85600 -3571.575 -3571.575 -0.55363181 -1.1508382 0.13065295 -0.64071019 -3571.575 0 85700 -3571.575 -3571.575 0.015374754 0.0033414456 0.020579805 0.022203012 -3571.575 0 85800 -3571.575 -3571.575 0.00024605778 0.00057865993 -0.00046301848 0.00062253188 -3571.575 0 85900 -3571.575 -3571.575 5.4223641e-07 6.1963605e-07 1.6897943e-06 -6.8272113e-07 -3571.575 0 86000 -3571.575 -3571.575 -1.065916e-07 -1.7042627e-07 -1.7678307e-07 2.7434532e-08 -3571.575 0 86042 -3571.575 -3571.575 -1.1299748e-07 -1.3948385e-07 -1.7338313e-07 -2.6125462e-08 -3571.575 0 Loop time of 2.44892 on 1 procs for 751 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 = -3571.57385679 -3571.57504068 -3571.57504068 Force two-norm initial, final = 2.74243 2.40085e-10 Force max component initial, final = 2.33078 1.83211e-10 Final line search alpha, max atom move = 1 1.83211e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.961 | 1.961 | 1.961 | 0.0 | 80.08 Neigh | 0.18553 | 0.18553 | 0.18553 | 0.0 | 7.58 Comm | 0.08915 | 0.08915 | 0.08915 | 0.0 | 3.64 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.03 Other | | 0.2122 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 86042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86042 -3571.4066 -3571.4066 864.44972 -627.75674 1010.1363 2210.9696 -3571.4066 0 86100 -3571.4077 -3571.4077 9.9262045 16.23102 -11.08325 24.630844 -3571.4077 0 86200 -3571.4078 -3571.4078 -0.86273281 -0.39796058 0.21098227 -2.4012201 -3571.4078 0 86300 -3571.4078 -3571.4078 -0.12655438 -0.40083552 -0.40316346 0.42433584 -3571.4078 0 86400 -3571.4078 -3571.4078 -0.00063593313 0.0078512867 -0.014115174 0.0043560877 -3571.4078 0 86472 -3571.4078 -3571.4078 -0.00031832217 0.0017943887 0.0030639146 -0.0058132698 -3571.4078 0 Loop time of 1.51746 on 1 procs for 430 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 = -3571.40662172 -3571.40775806 -3571.40775806 Force two-norm initial, final = 2.7434 7.37119e-06 Force max component initial, final = 2.33631 6.14281e-06 Final line search alpha, max atom move = 1 6.14281e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 72.78 Neigh | 0.23553 | 0.23553 | 0.23553 | 0.0 | 15.52 Comm | 0.02892 | 0.02892 | 0.02892 | 0.0 | 1.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.03 Other | | 0.148 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 86472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86472 -3571.2454 -3571.2454 781.30137 -607.69284 889.93003 2061.6669 -3571.2454 0 86500 -3571.2464 -3571.2464 -35.775286 -95.378395 23.501082 -35.448543 -3571.2464 0 86600 -3571.2465 -3571.2465 49.88551 58.752478 11.140961 79.763091 -3571.2465 0 86700 -3571.2465 -3571.2465 0.34225951 0.93690423 -0.14491783 0.23479214 -3571.2465 0 86800 -3571.2465 -3571.2465 0.05201996 -0.082074488 0.087023109 0.15111126 -3571.2465 0 86900 -3571.2465 -3571.2465 -7.0515198e-06 -0.00034845083 0.00027777285 4.9523421e-05 -3571.2465 0 87000 -3571.2465 -3571.2465 8.5764973e-06 8.8959369e-06 1.0484414e-05 6.3491407e-06 -3571.2465 0 87100 -3571.2465 -3571.2465 -5.9310932e-08 -5.8050381e-08 -6.0983133e-08 -5.8899283e-08 -3571.2465 0 87143 -3571.2465 -3571.2465 -8.4455797e-08 -2.0197694e-07 -1.4303405e-07 9.1643597e-08 -3571.2465 0 Loop time of 2.33813 on 1 procs for 671 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 = -3571.24543489 -3571.24646593 -3571.24646593 Force two-norm initial, final = 2.54792 3.12783e-10 Force max component initial, final = 2.17862 2.13444e-10 Final line search alpha, max atom move = 1 2.13444e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 73.57 Neigh | 0.30312 | 0.30312 | 0.30312 | 0.0 | 12.96 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 4.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.2116 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87143 -3571.0905 -3571.0905 751.46193 -575.1966 846.38717 1983.1952 -3571.0905 0 87200 -3571.0914 -3571.0914 -76.597091 -0.3512549 -59.532066 -169.90795 -3571.0914 0 87300 -3571.0914 -3571.0914 -0.94526488 5.2931016 -10.765466 2.6365696 -3571.0914 0 87400 -3571.0914 -3571.0914 0.021353666 0.052966308 -0.064080754 0.075175445 -3571.0914 0 87500 -3571.0914 -3571.0914 0.00018075927 0.0056704909 -0.0097061669 0.0045779538 -3571.0914 0 87600 -3571.0914 -3571.0914 5.7707891e-07 1.263938e-05 2.1489303e-06 -1.3057073e-05 -3571.0914 0 87700 -3571.0914 -3571.0914 -7.0070655e-08 -1.4965471e-07 4.2235529e-08 -1.0279279e-07 -3571.0914 0 87737 -3571.0914 -3571.0914 -5.0281618e-08 -3.4728542e-08 6.305978e-08 -1.7917609e-07 -3571.0914 0 Loop time of 2.11693 on 1 procs for 594 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 = -3571.09048294 -3571.09143555 -3571.09143555 Force two-norm initial, final = 2.44461 2.23395e-10 Force max component initial, final = 2.09576 1.89345e-10 Final line search alpha, max atom move = 1 1.89345e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 72.91 Neigh | 0.2134 | 0.2134 | 0.2134 | 0.0 | 10.08 Comm | 0.14657 | 0.14657 | 0.14657 | 0.0 | 6.92 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.03 Other | | 0.2127 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87737 -3570.9422 -3570.9422 665.13649 -632.73154 802.72228 1825.4187 -3570.9422 0 87800 -3570.9431 -3570.9431 166.58247 342.59941 305.91002 -148.76201 -3570.9431 0 87900 -3570.9431 -3570.9431 24.292589 37.509892 14.248755 21.119121 -3570.9431 0 88000 -3570.9431 -3570.9431 0.001720449 0.068546151 0.023318945 -0.086703749 -3570.9431 0 88100 -3570.9431 -3570.9431 -3.7014041e-05 -0.0021403658 0.0037477138 -0.0017183901 -3570.9431 0 88107 -3570.9431 -3570.9431 -0.0032224502 -0.0033001925 -0.0030912614 -0.0032758967 -3570.9431 0 Loop time of 1.43088 on 1 procs for 370 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 = -3570.94222865 -3570.94307982 -3570.94307982 Force two-norm initial, final = 2.29468 5.96722e-06 Force max component initial, final = 1.92909 3.48775e-06 Final line search alpha, max atom move = 1 3.48775e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95348 | 0.95348 | 0.95348 | 0.0 | 66.64 Neigh | 0.3122 | 0.3122 | 0.3122 | 0.0 | 21.82 Comm | 0.051099 | 0.051099 | 0.051099 | 0.0 | 3.57 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Other | | 0.1136 | | | 7.94 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: 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 = 144 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 : 88107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88107 -3570.8008 -3570.8008 687.1957 -511.83232 759.10423 1814.3152 -3570.8008 0 88200 -3570.8016 -3570.8016 -128.1027 9.2628478 -268.79536 -124.77559 -3570.8016 0 88300 -3570.8016 -3570.8016 0.44708348 0.20556452 0.45869956 0.67698637 -3570.8016 0 88400 -3570.8016 -3570.8016 0.16522648 0.24076863 0.071179246 0.18373157 -3570.8016 0 88500 -3570.8016 -3570.8016 0.00012951036 0.00045254551 0.00023349716 -0.00029751158 -3570.8016 0 88600 -3570.8016 -3570.8016 1.3999316e-06 3.4343259e-06 -9.295145e-07 1.6949833e-06 -3570.8016 0 88657 -3570.8016 -3570.8016 2.4853346e-07 -8.743221e-09 6.9508554e-07 5.9258057e-08 -3570.8016 0 Loop time of 1.84421 on 1 procs for 550 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.80078492 -3570.80158038 -3570.80158038 Force two-norm initial, final = 2.22675 7.45159e-10 Force max component initial, final = 1.9174 7.34595e-10 Final line search alpha, max atom move = 1 7.34595e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 78.99 Neigh | 0.1854 | 0.1854 | 0.1854 | 0.0 | 10.05 Comm | 0.068498 | 0.068498 | 0.068498 | 0.0 | 3.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.03 Other | | 0.1329 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88657 -3570.6665 -3570.6665 625.81984 -545.95712 715.30418 1708.1125 -3570.6665 0 88700 -3570.6671 -3570.6671 -223.52361 -316.90017 -141.23792 -212.43274 -3570.6671 0 88800 -3570.6672 -3570.6672 -10.831307 -19.491319 -3.0962133 -9.9063882 -3570.6672 0 88900 -3570.6672 -3570.6672 0.73974584 2.3672963 -0.25394529 0.10588655 -3570.6672 0 89000 -3570.6672 -3570.6672 -0.033334866 0.080725423 -0.072413615 -0.10831641 -3570.6672 0 89100 -3570.6672 -3570.6672 -0.0027628771 -0.00061369321 -0.0019855076 -0.0056894306 -3570.6672 0 89200 -3570.6672 -3570.6672 -2.4509041e-05 -1.3985219e-05 -4.2554448e-05 -1.6987455e-05 -3570.6672 0 89213 -3570.6672 -3570.6672 4.3991362e-06 4.4112983e-06 5.331263e-06 3.4548472e-06 -3570.6672 0 Loop time of 1.95458 on 1 procs for 556 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 = -3570.6664742 -3570.66718595 -3570.66718595 Force two-norm initial, final = 2.11512 8.18915e-09 Force max component initial, final = 1.80521 5.63444e-09 Final line search alpha, max atom move = 1 5.63444e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5432 | 1.5432 | 1.5432 | 0.0 | 78.95 Neigh | 0.20431 | 0.20431 | 0.20431 | 0.0 | 10.45 Comm | 0.050248 | 0.050248 | 0.050248 | 0.0 | 2.57 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.156 | | | 7.98 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: 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 = 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 : 89213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89213 -3570.5395 -3570.5395 727.51746 -295.94768 695.98915 1782.5109 -3570.5395 0 89300 -3570.5401 -3570.5401 24.827102 12.010094 39.363754 23.107457 -3570.5401 0 89400 -3570.5402 -3570.5402 0.05342087 -0.31814019 0.37659373 0.10180907 -3570.5402 0 89500 -3570.5402 -3570.5402 -0.036972072 -0.082785442 0.029503795 -0.05763457 -3570.5402 0 89600 -3570.5402 -3570.5402 0.0026877059 0.0040143465 0.0014282198 0.0026205513 -3570.5402 0 89700 -3570.5402 -3570.5402 -2.7326761e-07 6.4739366e-07 -8.3217045e-06 6.854508e-06 -3570.5402 0 89776 -3570.5402 -3570.5402 -1.2256649e-07 -1.2946694e-07 -1.8678814e-07 -5.1444381e-08 -3570.5402 0 Loop time of 2.06792 on 1 procs for 563 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 = -3570.53947383 -3570.54015856 -3570.54015856 Force two-norm initial, final = 2.11461 3.75344e-10 Force max component initial, final = 1.88389 1.97416e-10 Final line search alpha, max atom move = 1 1.97416e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 72.97 Neigh | 0.22926 | 0.22926 | 0.22926 | 0.0 | 11.09 Comm | 0.09805 | 0.09805 | 0.09805 | 0.0 | 4.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.03 Other | | 0.2309 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 89776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89776 -3570.4203 -3570.4203 581.31444 -419.45276 627.27512 1536.121 -3570.4203 0 89800 -3570.4208 -3570.4208 14.998301 -6.3550547 45.653528 5.6964312 -3570.4208 0 89900 -3570.4209 -3570.4209 -32.462767 -13.476333 -25.310779 -58.601188 -3570.4209 0 90000 -3570.4209 -3570.4209 -0.5410627 -1.0922586 -0.49239433 -0.038535137 -3570.4209 0 90100 -3570.4209 -3570.4209 -0.054537789 0.15200092 -0.12394428 -0.19167001 -3570.4209 0 90183 -3570.4209 -3570.4209 7.3776205e-05 -1.7836685e-05 0.00056131504 -0.00032214974 -3570.4209 0 Loop time of 1.59993 on 1 procs for 407 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3570.42032606 -3570.42089531 -3570.42089531 Force two-norm initial, final = 1.8759 9.09593e-07 Force max component initial, final = 1.62353 5.93267e-07 Final line search alpha, max atom move = 1 5.93267e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 73.41 Neigh | 0.22226 | 0.22226 | 0.22226 | 0.0 | 13.89 Comm | 0.043564 | 0.043564 | 0.043564 | 0.0 | 2.72 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.03 Other | | 0.159 | | | 9.94 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: 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 = 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 : 90183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90183 -3570.3087 -3570.3087 544.49201 -388.93986 583.50336 1438.9125 -3570.3087 0 90200 -3570.3092 -3570.3092 -216.58608 -414.21248 -260.65193 25.10616 -3570.3092 0 90300 -3570.3092 -3570.3092 -3.2916325 -3.9699677 -5.0607908 -0.84413893 -3570.3092 0 90389 -3570.3092 -3570.3092 -0.034472979 0.030687797 -0.057186293 -0.07692044 -3570.3092 0 Loop time of 0.916876 on 1 procs for 206 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 = -3570.30872234 -3570.30922143 -3570.30922143 Force two-norm initial, final = 1.75464 0.000163634 Force max component initial, final = 1.52083 8.1299e-05 Final line search alpha, max atom move = 1 8.1299e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6075 | 0.6075 | 0.6075 | 0.0 | 66.26 Neigh | 0.2105 | 0.2105 | 0.2105 | 0.0 | 22.96 Comm | 0.034959 | 0.034959 | 0.034959 | 0.0 | 3.81 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Other | | 0.06362 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 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 : 90389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90389 -3570.2049 -3570.2049 452.04519 -511.28112 536.64814 1330.7685 -3570.2049 0 90400 -3570.2052 -3570.2052 99.612398 -109.6651 74.02437 334.47793 -3570.2052 0 90500 -3570.2053 -3570.2053 -24.584895 -43.986469 -38.652692 8.8844749 -3570.2053 0 90600 -3570.2053 -3570.2053 -0.91712426 -4.9354559 0.84476804 1.3393151 -3570.2053 0 90700 -3570.2053 -3570.2053 -0.66530074 -0.44542626 -0.56552603 -0.98494991 -3570.2053 0 90800 -3570.2053 -3570.2053 -0.0034524772 0.0070362775 0.0024414747 -0.019835184 -3570.2053 0 90900 -3570.2053 -3570.2053 -3.0517639e-06 -9.8552609e-05 0.00016628495 -7.6887633e-05 -3570.2053 0 91000 -3570.2053 -3570.2053 2.2878274e-07 1.9813318e-07 4.0676444e-07 8.1450593e-08 -3570.2053 0 91072 -3570.2053 -3570.2053 -2.2181038e-07 4.9135992e-07 -3.1851698e-07 -8.3827408e-07 -3570.2053 0 Loop time of 2.10861 on 1 procs for 683 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 = -3570.20489797 -3570.20532599 -3570.20532599 Force two-norm initial, final = 1.66646 1.10337e-09 Force max component initial, final = 1.40656 8.86009e-10 Final line search alpha, max atom move = 1 8.86009e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 73.44 Neigh | 0.2868 | 0.2868 | 0.2868 | 0.0 | 13.60 Comm | 0.089447 | 0.089447 | 0.089447 | 0.0 | 4.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 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 : 91072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91072 -3570.1091 -3570.1091 468.08749 -330.09678 496.08922 1238.27 -3570.1091 0 91100 -3570.1095 -3570.1095 -27.355652 -62.119166 -5.7347901 -14.212999 -3570.1095 0 91200 -3570.1095 -3570.1095 4.616932 4.8506815 2.1794901 6.8206244 -3570.1095 0 91300 -3570.1095 -3570.1095 -1.1062436 -0.85967556 -1.1185919 -1.3404634 -3570.1095 0 91400 -3570.1095 -3570.1095 -0.003568694 -0.0057546865 -0.0010308789 -0.0039205167 -3570.1095 0 91500 -3570.1095 -3570.1095 4.3564192e-06 -3.4052708e-06 1.1443022e-05 5.0315063e-06 -3570.1095 0 91586 -3570.1095 -3570.1095 1.2005749e-08 2.4143264e-08 -1.1471854e-07 1.2659252e-07 -3570.1095 0 Loop time of 1.81248 on 1 procs for 514 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 = -3570.1091459 -3570.10952232 -3570.10952232 Force two-norm initial, final = 1.50652 2.90835e-10 Force max component initial, final = 1.30881 1.33804e-10 Final line search alpha, max atom move = 1 1.33804e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 75.78 Neigh | 0.19193 | 0.19193 | 0.19193 | 0.0 | 10.59 Comm | 0.053614 | 0.053614 | 0.053614 | 0.0 | 2.96 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.1927 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 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 : 91586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91586 -3570.0216 -3570.0216 428.6732 -301.13841 452.29043 1134.8676 -3570.0216 0 91600 -3570.0219 -3570.0219 -29.410478 18.745694 -27.850086 -79.127043 -3570.0219 0 91700 -3570.0219 -3570.0219 6.5386994 2.0705587 -15.03698 32.58252 -3570.0219 0 91800 -3570.0219 -3570.0219 -0.10382872 1.9410206 -0.29197893 -1.9605278 -3570.0219 0 91900 -3570.0219 -3570.0219 -0.2174148 0.16155792 -0.65167962 -0.16212269 -3570.0219 0 92000 -3570.0219 -3570.0219 -0.22301939 -0.095675649 0.071141277 -0.64452381 -3570.0219 0 92100 -3570.0219 -3570.0219 0.029592345 0.033539324 0.029861369 0.025376342 -3570.0219 0 92200 -3570.0219 -3570.0219 0.00098303096 -0.007017201 -0.0013221111 0.011288405 -3570.0219 0 92300 -3570.0219 -3570.0219 0.014768559 0.037129746 0.01978703 -0.0126111 -3570.0219 0 92400 -3570.0219 -3570.0219 -7.0171754e-06 5.9155453e-06 -1.7142261e-05 -9.8248108e-06 -3570.0219 0 92440 -3570.0219 -3570.0219 -3.673821e-07 -7.1447412e-07 -2.0426903e-07 -1.8340315e-07 -3570.0219 0 Loop time of 2.60672 on 1 procs for 854 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 = -3570.02162503 -3570.02193504 -3570.02193504 Force two-norm initial, final = 1.3795 8.15059e-10 Force max component initial, final = 1.19954 7.5521e-10 Final line search alpha, max atom move = 1 7.5521e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 78.63 Neigh | 0.16763 | 0.16763 | 0.16763 | 0.0 | 6.43 Comm | 0.095805 | 0.095805 | 0.095805 | 0.0 | 3.68 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.2925 | | | 11.22 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: 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 = 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 : 92440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92440 -3569.9422 -3569.9422 389.19812 -271.61304 408.75179 1030.4556 -3569.9422 0 92500 -3569.9424 -3569.9424 16.107498 7.3247201 27.647871 13.349902 -3569.9424 0 92600 -3569.9424 -3569.9424 0.83455159 0.66360356 1.3981253 0.44192592 -3569.9424 0 92685 -3569.9424 -3569.9424 0.058180091 0.088694662 0.072827399 0.013018211 -3569.9424 0 Loop time of 0.799161 on 1 procs for 245 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 = -3569.94217381 -3569.94242929 -3569.94242929 Force two-norm initial, final = 1.25141 0.00018842 Force max component initial, final = 1.0892 9.3753e-05 Final line search alpha, max atom move = 1 9.3753e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52708 | 0.52708 | 0.52708 | 0.0 | 65.95 Neigh | 0.16917 | 0.16917 | 0.16917 | 0.0 | 21.17 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 5.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.04 Other | | 0.06188 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 92685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92685 -3569.8709 -3569.8709 349.30548 -242.19744 365.35871 924.75516 -3569.8709 0 92700 -3569.8711 -3569.8711 -10.61768 108.43766 -192.46268 52.17198 -3569.8711 0 92800 -3569.8711 -3569.8711 28.828184 24.892949 24.606738 36.984865 -3569.8711 0 92900 -3569.8711 -3569.8711 -0.86494971 -1.1502637 -0.65243272 -0.79215271 -3569.8711 0 93000 -3569.8711 -3569.8711 0.14758393 0.090979269 0.13509603 0.2166765 -3569.8711 0 93100 -3569.8711 -3569.8711 0.008513582 0.010801395 0.010324109 0.004415242 -3569.8711 0 93200 -3569.8711 -3569.8711 6.0953412e-06 1.6309518e-05 5.4207762e-06 -3.4442706e-06 -3569.8711 0 93234 -3569.8711 -3569.8711 -9.7113083e-08 -2.9706867e-09 -1.054839e-07 -1.8288467e-07 -3569.8711 0 Loop time of 1.88425 on 1 procs for 549 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 = -3569.87088721 -3569.87109286 -3569.87109286 Force two-norm initial, final = 1.1221 3.46924e-10 Force max component initial, final = 0.97749 1.93313e-10 Final line search alpha, max atom move = 1 1.93313e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 73.32 Neigh | 0.2573 | 0.2573 | 0.2573 | 0.0 | 13.66 Comm | 0.06379 | 0.06379 | 0.06379 | 0.0 | 3.39 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.03 Other | | 0.1808 | | | 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: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 90 Dangerous builds = 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 : 93234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93234 -3569.8078 -3569.8078 308.88637 -213.13936 321.8946 817.90386 -3569.8078 0 93300 -3569.808 -3569.808 -40.416991 2.5445645 -19.830005 -103.96553 -3569.808 0 93400 -3569.808 -3569.808 2.3790216 5.0936385 -1.159102 3.2025284 -3569.808 0 93500 -3569.808 -3569.808 0.029213799 0.032292911 0.084752708 -0.029404223 -3569.808 0 93600 -3569.808 -3569.808 2.9559079e-06 2.9890812e-06 2.6043466e-06 3.2742959e-06 -3569.808 0 93602 -3569.808 -3569.808 1.486188e-05 2.7984982e-05 1.5766432e-06 1.5024015e-05 -3569.808 0 Loop time of 1.32115 on 1 procs for 368 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 = -3569.80784077 -3569.80800163 -3569.80800163 Force two-norm initial, final = 0.991728 7.62058e-08 Force max component initial, final = 0.864557 2.95817e-08 Final line search alpha, max atom move = 1 2.95817e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98946 | 0.98946 | 0.98946 | 0.0 | 74.89 Neigh | 0.17519 | 0.17519 | 0.17519 | 0.0 | 13.26 Comm | 0.054673 | 0.054673 | 0.054673 | 0.0 | 4.14 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.03 Other | | 0.1013 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93602 -3569.7531 -3569.7531 268.17591 -184.15354 278.5767 710.10457 -3569.7531 0 93700 -3569.7532 -3569.7532 -1.8046399 0.6551204 -2.192171 -3.876869 -3569.7532 0 93800 -3569.7532 -3569.7532 -0.35114896 -1.73007 0.47209852 0.20452465 -3569.7532 0 93900 -3569.7532 -3569.7532 0.0081431832 0.0115796 0.004820383 0.0080295672 -3569.7532 0 93947 -3569.7532 -3569.7532 -0.012400961 -0.0050362531 -0.026062938 -0.0061036927 -3569.7532 0 Loop time of 1.30719 on 1 procs for 345 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 = -3569.75309925 -3569.75322048 -3569.75322048 Force two-norm initial, final = 0.860468 2.943e-05 Force max component initial, final = 0.750618 2.75502e-05 Final line search alpha, max atom move = 1 2.75502e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9523 | 0.9523 | 0.9523 | 0.0 | 72.85 Neigh | 0.20803 | 0.20803 | 0.20803 | 0.0 | 15.91 Comm | 0.034233 | 0.034233 | 0.034233 | 0.0 | 2.62 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.03 Other | | 0.1122 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 93947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93947 -3569.7068 -3569.7068 336.51442 -147.96619 290.34911 867.16035 -3569.7068 0 94000 -3569.7069 -3569.7069 -20.312402 -12.785272 -58.360337 10.208403 -3569.7069 0 94100 -3569.7069 -3569.7069 1.2024377 0.47317977 0.95042383 2.1837095 -3569.7069 0 94200 -3569.7069 -3569.7069 0.0050983673 0.014796218 0.0013645027 -0.00086561874 -3569.7069 0 94298 -3569.7069 -3569.7069 9.3621938e-05 -6.3717978e-05 0.00019401693 0.00015056686 -3569.7069 0 Loop time of 1.24484 on 1 procs for 351 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 = -3569.70675017 -3569.70686186 -3569.70686186 Force two-norm initial, final = 0.998345 6.20382e-07 Force max component initial, final = 0.916644 2.05091e-07 Final line search alpha, max atom move = 1 2.05091e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93514 | 0.93514 | 0.93514 | 0.0 | 75.12 Neigh | 0.17045 | 0.17045 | 0.17045 | 0.0 | 13.69 Comm | 0.031641 | 0.031641 | 0.031641 | 0.0 | 2.54 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.03 Other | | 0.1071 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 78 Dangerous builds = 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 : 94298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94298 -3569.6689 -3569.6689 240.33507 -122.64162 219.44943 624.1974 -3569.6689 0 94300 -3569.6689 -3569.6689 -7.9161488 57.909873 17.273755 -98.932075 -3569.6689 0 94400 -3569.669 -3569.669 7.4342453 0.18625857 12.920813 9.1956643 -3569.669 0 94500 -3569.669 -3569.669 -0.13572575 0.023895804 -0.35749012 -0.073582935 -3569.669 0 94600 -3569.669 -3569.669 0.015671824 0.063687605 0.063708303 -0.080380436 -3569.669 0 94700 -3569.669 -3569.669 -0.00071526637 0.00086337627 -0.00016550056 -0.0028436748 -3569.669 0 94799 -3569.669 -3569.669 -7.6792234e-06 -2.9955813e-05 3.3610673e-05 -2.669253e-05 -3569.669 0 Loop time of 1.5635 on 1 procs for 501 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 = -3569.66893549 -3569.66900312 -3569.66900312 Force two-norm initial, final = 0.730044 6.3655e-08 Force max component initial, final = 0.659826 3.55294e-08 Final line search alpha, max atom move = 1 3.55294e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 72.23 Neigh | 0.23176 | 0.23176 | 0.23176 | 0.0 | 14.82 Comm | 0.087068 | 0.087068 | 0.087068 | 0.0 | 5.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.04 Other | | 0.1146 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 94799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94799 -3569.6396 -3569.6396 144.1855 -97.693172 148.7721 381.47758 -3569.6396 0 94800 -3569.6396 -3569.6396 -97.187475 -141.08584 -74.870646 -75.605941 -3569.6396 0 94900 -3569.6396 -3569.6396 -0.46863585 0.17193104 6.3140424 -7.891881 -3569.6396 0 95000 -3569.6396 -3569.6396 -0.12731827 0.12034783 -0.63144285 0.12914021 -3569.6396 0 95100 -3569.6396 -3569.6396 0.12484474 0.21660929 0.055832152 0.10209279 -3569.6396 0 95200 -3569.6396 -3569.6396 0.0063514663 0.0011095016 0.011049116 0.0068957814 -3569.6396 0 95300 -3569.6396 -3569.6396 0.0021013472 0.0017402924 0.004519595 4.4154199e-05 -3569.6396 0 95400 -3569.6396 -3569.6396 5.3615098e-05 0.0003392548 -0.00031862241 0.00014021291 -3569.6396 0 95464 -3569.6396 -3569.6396 6.8266934e-05 3.9060595e-05 2.6088648e-05 0.00013965156 -3569.6396 0 Loop time of 1.69986 on 1 procs for 665 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 = -3569.63955102 -3569.63958613 -3569.63958613 Force two-norm initial, final = 0.461687 1.58721e-07 Force max component initial, final = 0.403256 1.47624e-07 Final line search alpha, max atom move = 1 1.47624e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3299 | 1.3299 | 1.3299 | 0.0 | 78.23 Neigh | 0.10557 | 0.10557 | 0.10557 | 0.0 | 6.21 Comm | 0.080437 | 0.080437 | 0.080437 | 0.0 | 4.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.020992 | 0.020992 | 0.020992 | 0.0 | 1.23 Other | | 0.1628 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 95464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95464 -3569.6188 -3569.6188 47.666267 -172.30298 78.013139 237.28864 -3569.6188 0 95500 -3569.6188 -3569.6188 3.3238496 4.0879555 5.5395192 0.3440741 -3569.6188 0 95600 -3569.6188 -3569.6188 -1.213776 -1.7852714 -2.1299179 0.27386142 -3569.6188 0 95700 -3569.6188 -3569.6188 0.018985453 0.0085870313 0.020440052 0.027929276 -3569.6188 0 95800 -3569.6188 -3569.6188 -6.405093e-05 -0.00043411078 0.00031875889 -7.6800898e-05 -3569.6188 0 95890 -3569.6188 -3569.6188 7.4840377e-07 5.5389995e-07 1.0397849e-06 6.5152643e-07 -3569.6188 0 Loop time of 0.866382 on 1 procs for 426 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 = -3569.61876567 -3569.61878153 -3569.61878153 Force two-norm initial, final = 0.331833 1.47716e-09 Force max component initial, final = 0.250837 1.09915e-09 Final line search alpha, max atom move = 1 1.09915e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66087 | 0.66087 | 0.66087 | 0.0 | 76.28 Neigh | 0.10222 | 0.10222 | 0.10222 | 0.0 | 11.80 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 3.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.07445 | | | 8.59 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: 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 = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95890 -3569.6065 -3569.6065 60.614794 -41.361214 62.488787 160.71681 -3569.6065 0 95900 -3569.6065 -3569.6065 56.520922 85.974475 47.847051 35.741242 -3569.6065 0 96000 -3569.6065 -3569.6065 -2.2234557 -2.703496 6.3311897 -10.298061 -3569.6065 0 96100 -3569.6065 -3569.6065 0.21540982 -0.029397897 0.65168942 0.023937932 -3569.6065 0 96200 -3569.6065 -3569.6065 -0.059431152 -0.0093427763 -0.048625948 -0.12032473 -3569.6065 0 96300 -3569.6065 -3569.6065 -0.0010309831 -0.0017041161 -0.00023254839 -0.0011562847 -3569.6065 0 96400 -3569.6065 -3569.6065 -9.555808e-07 1.2858799e-06 -3.9256765e-06 -2.2694577e-07 -3569.6065 0 96467 -3569.6065 -3569.6065 -1.4869223e-07 2.7908942e-07 -2.6891542e-07 -4.5625068e-07 -3569.6065 0 Loop time of 1.87697 on 1 procs for 577 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 = -3569.60653234 -3569.60653861 -3569.60653861 Force two-norm initial, final = 0.194541 6.36776e-10 Force max component initial, final = 0.169893 4.82301e-10 Final line search alpha, max atom move = 1 4.82301e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6133 | 1.6133 | 1.6133 | 0.0 | 85.95 Neigh | 0.077742 | 0.077742 | 0.077742 | 0.0 | 4.14 Comm | 0.057465 | 0.057465 | 0.057465 | 0.0 | 3.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.04 Other | | 0.1277 | | | 6.80 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: 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 = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96467 -3569.6028 -3569.6028 18.940412 -12.964396 19.54143 50.244202 -3569.6028 0 96500 -3569.6028 -3569.6028 -2.4175059 -1.9126388 -5.496764 0.15688514 -3569.6028 0 96600 -3569.6028 -3569.6028 -0.032782542 0.13819301 -0.27028258 0.033741944 -3569.6028 0 96700 -3569.6028 -3569.6028 4.5644086e-05 2.0879716e-05 1.7028018e-05 9.9024524e-05 -3569.6028 0 96800 -3569.6028 -3569.6028 -3.7287614e-07 -3.6158125e-07 -4.4059202e-07 -3.1645517e-07 -3569.6028 0 96847 -3569.6028 -3569.6028 2.1520703e-08 2.7530514e-08 6.1653007e-08 -2.4621412e-08 -3569.6028 0 Loop time of 1.19497 on 1 procs for 380 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 = -3569.60279739 -3569.60279802 -3569.60279802 Force two-norm initial, final = 0.0608846 1.18784e-10 Force max component initial, final = 0.0531131 6.51734e-11 Final line search alpha, max atom move = 1 6.51734e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 83.79 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 2.40 Comm | 0.051477 | 0.051477 | 0.051477 | 0.0 | 4.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.04 Other | | 0.1129 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 96847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96847 -3569.6076 -3569.6076 -22.729133 15.403388 -23.371345 -60.219442 -3569.6076 0 96900 -3569.6076 -3569.6076 0.97318727 3.0903584 -0.49172799 0.32093139 -3569.6076 0 97000 -3569.6076 -3569.6076 -0.2381679 0.40237185 -0.97840481 -0.13847076 -3569.6076 0 97100 -3569.6076 -3569.6076 0.63444333 1.0109823 0.51253865 0.37980908 -3569.6076 0 97200 -3569.6076 -3569.6076 0.047462773 0.31905108 0.86417502 -1.0408378 -3569.6076 0 97300 -3569.6076 -3569.6076 0.00015445266 0.00016688365 9.5109447e-05 0.00020136489 -3569.6076 0 97400 -3569.6076 -3569.6076 2.8556475e-06 3.8067404e-06 2.3505414e-06 2.4096606e-06 -3569.6076 0 97451 -3569.6076 -3569.6076 1.5193755e-08 -4.9182469e-08 1.5257813e-08 7.950592e-08 -3569.6076 0 Loop time of 1.98045 on 1 procs for 604 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 = -3569.60756255 -3569.6075634 -3569.6075634 Force two-norm initial, final = 0.0727522 2.10497e-10 Force max component initial, final = 0.063658 8.40457e-11 Final line search alpha, max atom move = 1 8.40457e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6417 | 1.6417 | 1.6417 | 0.0 | 82.89 Neigh | 0.016765 | 0.016765 | 0.016765 | 0.0 | 0.85 Comm | 0.067359 | 0.067359 | 0.067359 | 0.0 | 3.40 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.04 Other | | 0.2538 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97451 -3569.6208 -3569.6208 -64.348077 43.761053 -66.257315 -170.54797 -3569.6208 0 97500 -3569.6208 -3569.6208 -0.23182571 3.1940459 -1.1652385 -2.7242845 -3569.6208 0 97600 -3569.6208 -3569.6208 -0.054361295 -0.024469302 -0.059988243 -0.078626341 -3569.6208 0 97696 -3569.6208 -3569.6208 0.0012372718 0.0028469929 0.0011349325 -0.00027011008 -3569.6208 0 Loop time of 0.484684 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.62082369 -3569.62083064 -3569.62083064 Force two-norm initial, final = 0.206232 3.58584e-06 Force max component initial, final = 0.180286 3.00954e-06 Final line search alpha, max atom move = 1 3.00954e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3721 | 0.3721 | 0.3721 | 0.0 | 76.77 Neigh | 0.045382 | 0.045382 | 0.045382 | 0.0 | 9.36 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 3.74 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.06 Other | | 0.04872 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97696 -3569.6427 -3569.6427 -51.360432 174.53772 -81.712595 -246.90642 -3569.6427 0 97700 -3569.6427 -3569.6427 262.02927 302.74756 272.75126 210.58898 -3569.6427 0 97800 -3569.6427 -3569.6427 -2.6872461 -0.57167908 -0.23043941 -7.2596199 -3569.6427 0 97900 -3569.6427 -3569.6427 -0.12727392 -0.10204794 -0.33280836 0.053034522 -3569.6427 0 98000 -3569.6427 -3569.6427 -0.025873709 -0.089953925 0.032128119 -0.019795321 -3569.6427 0 98100 -3569.6427 -3569.6427 -0.000162548 -0.0032846833 -0.0023481453 0.0051451847 -3569.6427 0 98200 -3569.6427 -3569.6427 -3.8798822e-06 7.5942108e-06 -3.3183099e-05 1.3949242e-05 -3569.6427 0 98300 -3569.6427 -3569.6427 -6.7542034e-07 -1.18585e-06 -3.0384671e-07 -5.3656426e-07 -3569.6427 0 98392 -3569.6427 -3569.6427 -7.0943824e-08 8.9059188e-09 -1.3028064e-07 -9.1456749e-08 -3569.6427 0 Loop time of 1.74916 on 1 procs for 696 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 = -3569.6426733 -3569.64269022 -3569.64269022 Force two-norm initial, final = 0.342452 2.16148e-10 Force max component initial, final = 0.261004 1.37719e-10 Final line search alpha, max atom move = 1 1.37719e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4317 | 1.4317 | 1.4317 | 0.0 | 81.85 Neigh | 0.068617 | 0.068617 | 0.068617 | 0.0 | 3.92 Comm | 0.061544 | 0.061544 | 0.061544 | 0.0 | 3.52 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.05 Other | | 0.1862 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 98392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98392 -3569.6731 -3569.6731 -147.64175 99.897906 -152.23341 -390.58974 -3569.6731 0 98400 -3569.6731 -3569.6731 15.085521 20.736955 19.613862 4.9057469 -3569.6731 0 98500 -3569.6731 -3569.6731 -0.30050487 -12.396911 11.89112 -0.39572296 -3569.6731 0 98600 -3569.6731 -3569.6731 0.074830606 0.13601805 -0.0012156569 0.089689424 -3569.6731 0 98700 -3569.6731 -3569.6731 0.00012810867 0.00014198177 0.00011185072 0.00013049351 -3569.6731 0 98800 -3569.6731 -3569.6731 4.2274866e-06 4.4241796e-06 4.0412658e-06 4.2170142e-06 -3569.6731 0 98845 -3569.6731 -3569.6731 -1.4509732e-09 -4.3707422e-08 -1.1924861e-08 5.1279364e-08 -3569.6731 0 Loop time of 0.848361 on 1 procs for 453 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.67309218 -3569.67312883 -3569.67312883 Force two-norm initial, final = 0.472494 1.26209e-10 Force max component initial, final = 0.41289 5.42072e-11 Final line search alpha, max atom move = 1 5.42072e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63414 | 0.63414 | 0.63414 | 0.0 | 74.75 Neigh | 0.11242 | 0.11242 | 0.11242 | 0.0 | 13.25 Comm | 0.029033 | 0.029033 | 0.029033 | 0.0 | 3.42 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.07223 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98845 -3569.7119 -3569.7119 -188.82391 128.33891 -195.07661 -499.73404 -3569.7119 0 98900 -3569.712 -3569.712 -15.307673 -41.269261 -18.478469 13.824711 -3569.712 0 99000 -3569.712 -3569.712 -3.6625215 -5.2267591 -1.5365683 -4.224237 -3569.712 0 99100 -3569.712 -3569.712 -0.030677496 -0.013244802 -0.048283358 -0.030504326 -3569.712 0 99200 -3569.712 -3569.712 0.0030233781 0.0031911882 0.002719819 0.0031591272 -3569.712 0 99300 -3569.712 -3569.712 -2.0409519e-06 -3.5545845e-06 -1.1484e-05 8.9157283e-06 -3569.712 0 99345 -3569.712 -3569.712 -7.1292809e-09 -5.0916838e-08 6.6190347e-09 2.290996e-08 -3569.712 0 Loop time of 1.24898 on 1 procs for 500 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 = -3569.71194672 -3569.71200681 -3569.71200681 Force two-norm initial, final = 0.604791 1.32354e-10 Force max component initial, final = 0.528263 5.3823e-11 Final line search alpha, max atom move = 1 5.3823e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 80.84 Neigh | 0.096686 | 0.096686 | 0.096686 | 0.0 | 7.74 Comm | 0.065336 | 0.065336 | 0.065336 | 0.0 | 5.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.04 Other | | 0.0766 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 99345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99345 -3569.7592 -3569.7592 -229.76697 156.84598 -237.92195 -608.22494 -3569.7592 0 99400 -3569.7593 -3569.7593 -8.0631472 -7.0416138 -5.9037026 -11.244125 -3569.7593 0 99500 -3569.7593 -3569.7593 -0.9565061 -1.3499672 -1.4431821 -0.076368979 -3569.7593 0 99600 -3569.7593 -3569.7593 0.65022909 0.11892232 1.9949245 -0.16315954 -3569.7593 0 99700 -3569.7593 -3569.7593 0.017979656 0.019722726 0.016545892 0.017670349 -3569.7593 0 99800 -3569.7593 -3569.7593 -3.3467865e-06 0.00012194758 -0.00014275454 1.0766606e-05 -3569.7593 0 99900 -3569.7593 -3569.7593 -7.6402509e-08 -7.7526636e-08 -1.2136567e-07 -3.0315224e-08 -3569.7593 0 99914 -3569.7593 -3569.7593 -4.6718249e-07 -7.9805607e-07 -2.4351891e-07 -3.5997249e-07 -3569.7593 0 Loop time of 1.89569 on 1 procs for 569 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 = -3569.75919838 -3569.75928751 -3569.75928751 Force two-norm initial, final = 0.736448 9.67503e-10 Force max component initial, final = 0.642942 8.43599e-10 Final line search alpha, max atom move = 1 8.43599e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 75.36 Neigh | 0.20341 | 0.20341 | 0.20341 | 0.0 | 10.73 Comm | 0.079762 | 0.079762 | 0.079762 | 0.0 | 4.21 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.03 Other | | 0.1833 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99914 -3569.8148 -3569.8148 -270.42014 185.43835 -280.77507 -715.92372 -3569.8148 0 100000 -3569.8149 -3569.8149 6.1478224 1.3791186 12.052107 5.0122416 -3569.8149 0 100100 -3569.8149 -3569.8149 -0.89223571 -1.9280976 0.20211756 -0.95072711 -3569.8149 0 100200 -3569.8149 -3569.8149 0.0075253948 0.043485536 -0.033824377 0.012915025 -3569.8149 0 100300 -3569.8149 -3569.8149 -0.0014004126 -0.0017330527 -0.0014603675 -0.0010078175 -3569.8149 0 100358 -3569.8149 -3569.8149 1.8024558e-06 2.6539452e-06 9.9523827e-07 1.758184e-06 -3569.8149 0 Loop time of 1.55802 on 1 procs for 444 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 = -3569.81480161 -3569.81492525 -3569.81492525 Force two-norm initial, final = 0.867335 4.48989e-09 Force max component initial, final = 0.756781 2.80537e-09 Final line search alpha, max atom move = 1 2.80537e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 76.55 Neigh | 0.23904 | 0.23904 | 0.23904 | 0.0 | 15.34 Comm | 0.029962 | 0.029962 | 0.029962 | 0.0 | 1.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.03 Other | | 0.09578 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 100358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100358 -3569.8787 -3569.8787 -310.7303 214.13531 -323.64055 -822.68566 -3569.8787 0 100400 -3569.8789 -3569.8789 17.330734 0.70432269 30.537305 20.750574 -3569.8789 0 100500 -3569.8789 -3569.8789 0.65299098 0.89168119 2.7271364 -1.6598446 -3569.8789 0 100600 -3569.8789 -3569.8789 -0.06218461 -0.250654 0.081826641 -0.017726468 -3569.8789 0 100665 -3569.8789 -3569.8789 -0.010652445 0.0012821725 -0.0060788902 -0.027160616 -3569.8789 0 Loop time of 1.10917 on 1 procs for 307 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 = -3569.87870129 -3569.87886475 -3569.87886475 Force two-norm initial, final = 0.997314 3.28806e-05 Force max component initial, final = 0.869627 2.87104e-05 Final line search alpha, max atom move = 1 2.87104e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76178 | 0.76178 | 0.76178 | 0.0 | 68.68 Neigh | 0.15875 | 0.15875 | 0.15875 | 0.0 | 14.31 Comm | 0.031908 | 0.031908 | 0.031908 | 0.0 | 2.88 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 Other | | 0.1563 | | | 14.09 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: 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 = 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 : 100665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100665 -3569.9508 -3569.9508 -350.65207 242.95745 -366.52773 -928.38593 -3569.9508 0 100700 -3569.951 -3569.951 1.8283433 28.821188 -26.697 3.3608422 -3569.951 0 100800 -3569.951 -3569.951 -0.082803515 -0.26409881 0.36864501 -0.35295674 -3569.951 0 100900 -3569.951 -3569.951 -0.00069248343 -0.00088493609 0.0006611201 -0.0018536343 -3569.951 0 101000 -3569.951 -3569.951 -6.9610607e-06 2.1166906e-05 -4.9842899e-05 7.7928112e-06 -3569.951 0 101062 -3569.951 -3569.951 1.9373549e-06 -1.1439164e-05 1.5451959e-05 1.7992695e-06 -3569.951 0 Loop time of 1.4033 on 1 procs for 397 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 = -3569.95083204 -3569.95104047 -3569.95104047 Force two-norm initial, final = 1.12627 2.05728e-08 Force max component initial, final = 0.981346 1.63332e-08 Final line search alpha, max atom move = 1 1.63332e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 74.62 Neigh | 0.16638 | 0.16638 | 0.16638 | 0.0 | 11.86 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 1.92 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.03 Other | | 0.1622 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101062 -3570.0311 -3570.0311 -390.09444 271.92052 -409.42045 -1032.7834 -3570.0311 0 101100 -3570.0314 -3570.0314 14.388908 16.704423 12.538762 13.923538 -3570.0314 0 101200 -3570.0314 -3570.0314 -0.41692372 -1.3198033 0.57515115 -0.506119 -3570.0314 0 101300 -3570.0314 -3570.0314 0.57641882 0.59075312 0.25090475 0.8875986 -3570.0314 0 101400 -3570.0314 -3570.0314 -0.12583728 0.23341387 -0.48048321 -0.13044251 -3570.0314 0 101500 -3570.0314 -3570.0314 0.0003103328 0.0021943952 0.00089739173 -0.0021607885 -3570.0314 0 101600 -3570.0314 -3570.0314 6.8178904e-07 2.5907454e-08 -2.1521487e-07 2.2346745e-06 -3570.0314 0 101616 -3570.0314 -3570.0314 1.27076e-06 2.1552422e-06 7.633175e-07 8.9372028e-07 -3570.0314 0 Loop time of 1.86215 on 1 procs for 554 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 = -3570.03111754 -3570.0313758 -3570.0313758 Force two-norm initial, final = 1.25396 2.87029e-09 Force max component initial, final = 1.09168 2.27811e-09 Final line search alpha, max atom move = 1 2.27811e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 78.42 Neigh | 0.17099 | 0.17099 | 0.17099 | 0.0 | 9.18 Comm | 0.070746 | 0.070746 | 0.070746 | 0.0 | 3.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.03 Other | | 0.1594 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101616 -3570.1195 -3570.1195 -483.76837 182.88899 -464.58825 -1169.6059 -3570.1195 0 101700 -3570.1198 -3570.1198 80.838226 31.979492 167.4393 43.095886 -3570.1198 0 101800 -3570.1198 -3570.1198 0.34455989 0.39642554 0.39496089 0.24229324 -3570.1198 0 101900 -3570.1198 -3570.1198 -0.0015488505 -0.0032838729 0.0050065855 -0.0063692642 -3570.1198 0 102000 -3570.1198 -3570.1198 -5.0169303e-06 -9.436237e-05 9.0579031e-05 -1.1267451e-05 -3570.1198 0 102033 -3570.1198 -3570.1198 5.2532054e-08 -9.0274013e-07 -7.7740364e-07 1.8377399e-06 -3570.1198 0 Loop time of 1.50535 on 1 procs for 417 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 = -3570.11948622 -3570.11980823 -3570.11980823 Force two-norm initial, final = 1.39394 5.13093e-09 Force max component initial, final = 1.23629 1.94252e-09 Final line search alpha, max atom move = 1 1.94252e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.099 | 1.099 | 1.099 | 0.0 | 73.00 Neigh | 0.24786 | 0.24786 | 0.24786 | 0.0 | 16.47 Comm | 0.028807 | 0.028807 | 0.028807 | 0.0 | 1.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.03 Other | | 0.1291 | | | 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: 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 = 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 : 102033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102033 -3570.2162 -3570.2162 -522.85206 267.94917 -523.19687 -1313.3085 -3570.2162 0 102100 -3570.2166 -3570.2166 -4.0461975 -44.213728 2.7511469 29.323988 -3570.2166 0 102200 -3570.2166 -3570.2166 -3.1829338 -13.113971 -0.28956859 3.8547382 -3570.2166 0 102300 -3570.2166 -3570.2166 -0.19444911 -0.30411602 0.1555365 -0.43476781 -3570.2166 0 102400 -3570.2166 -3570.2166 -0.041962059 -0.021660351 -0.15120771 0.046981886 -3570.2166 0 102500 -3570.2166 -3570.2166 -0.0031018682 -0.0042297035 -0.001689816 -0.0033860853 -3570.2166 0 102600 -3570.2166 -3570.2166 -0.0086123677 -0.021154114 0.010291807 -0.014974796 -3570.2166 0 102700 -3570.2166 -3570.2166 -0.0015918257 -0.0016184747 -0.0012973454 -0.001859657 -3570.2166 0 102800 -3570.2166 -3570.2166 -3.3232684e-06 -4.9030964e-06 -3.3781558e-07 -4.7288932e-06 -3570.2166 0 102868 -3570.2166 -3570.2166 -3.5478176e-07 -7.7023965e-07 1.9450698e-07 -4.886126e-07 -3570.2166 0 Loop time of 2.76952 on 1 procs for 835 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 = -3570.21620738 -3570.21659514 -3570.21659514 Force two-norm initial, final = 1.57345 9.93303e-10 Force max component initial, final = 1.38816 8.14117e-10 Final line search alpha, max atom move = 1 8.14117e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1826 | 2.1826 | 2.1826 | 0.0 | 78.81 Neigh | 0.26566 | 0.26566 | 0.26566 | 0.0 | 9.59 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 3.93 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.03 Other | | 0.2113 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 122 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 : 102868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102868 -3570.3211 -3570.3211 -451.6755 510.12608 -535.69187 -1329.4607 -3570.3211 0 102900 -3570.3215 -3570.3215 -43.694372 -34.523801 -58.755754 -37.80356 -3570.3215 0 103000 -3570.3215 -3570.3215 -3.688106 -8.5272657 4.6433289 -7.1803811 -3570.3215 0 103100 -3570.3215 -3570.3215 -0.85659303 -1.095296 -1.0669339 -0.40754926 -3570.3215 0 103200 -3570.3215 -3570.3215 -0.31085455 -0.5233718 -0.16848983 -0.24070202 -3570.3215 0 103262 -3570.3215 -3570.3215 -0.069562817 -0.044442546 -0.057559697 -0.10668621 -3570.3215 0 Loop time of 1.43596 on 1 procs for 394 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 = -3570.32106044 -3570.32149106 -3570.32149106 Force two-norm initial, final = 1.66428 0.000151896 Force max component initial, final = 1.4052 0.000112765 Final line search alpha, max atom move = 1 0.000112765 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 74.03 Neigh | 0.24781 | 0.24781 | 0.24781 | 0.0 | 17.26 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 2.41 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.03 Other | | 0.08984 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103262 -3570.4336 -3570.4336 -543.43636 387.32025 -581.7444 -1435.8849 -3570.4336 0 103300 -3570.4341 -3570.4341 160.54772 211.44548 88.393425 181.80424 -3570.4341 0 103400 -3570.4341 -3570.4341 -12.337768 -26.402609 10.877102 -21.487797 -3570.4341 0 103500 -3570.4341 -3570.4341 0.12523869 0.53029127 0.087686695 -0.2422619 -3570.4341 0 103547 -3570.4341 -3570.4341 -0.23368434 0.052671592 0.21337793 -0.96710254 -3570.4341 0 Loop time of 1.06197 on 1 procs for 285 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 = -3570.43363412 -3570.43413535 -3570.43413535 Force two-norm initial, final = 1.75037 0.00130124 Force max component initial, final = 1.51766 0.00102219 Final line search alpha, max atom move = 1 0.00102219 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79173 | 0.79173 | 0.79173 | 0.0 | 74.55 Neigh | 0.12999 | 0.12999 | 0.12999 | 0.0 | 12.24 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 2.81 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.03 Other | | 0.11 | | | 10.36 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: 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 = 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 : 103547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103547 -3570.5538 -3570.5538 -579.73016 417.40497 -624.42981 -1532.1656 -3570.5538 0 103600 -3570.5543 -3570.5543 18.230128 91.396343 -59.689479 22.983521 -3570.5543 0 103700 -3570.5544 -3570.5544 1.0630891 12.164534 -29.291216 20.315949 -3570.5544 0 103800 -3570.5544 -3570.5544 0.36132122 -0.1415768 1.3084034 -0.082862937 -3570.5544 0 103900 -3570.5544 -3570.5544 -0.040489741 -0.049609087 -0.03733997 -0.034520165 -3570.5544 0 104000 -3570.5544 -3570.5544 0.014897303 0.01208826 -0.0012951663 0.033898815 -3570.5544 0 104100 -3570.5544 -3570.5544 0.0072293581 0.00655484 0.0084072218 0.0067260124 -3570.5544 0 104182 -3570.5544 -3570.5544 0.0018718218 0.0016443079 0.0013601524 0.0026110051 -3570.5544 0 Loop time of 2.22456 on 1 procs for 635 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 = -3570.55378574 -3570.55436724 -3570.55436724 Force two-norm initial, final = 1.87012 3.8824e-06 Force max component initial, final = 1.61939 2.75966e-06 Final line search alpha, max atom move = 1 2.75966e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7153 | 1.7153 | 1.7153 | 0.0 | 77.11 Neigh | 0.21941 | 0.21941 | 0.21941 | 0.0 | 9.86 Comm | 0.076994 | 0.076994 | 0.076994 | 0.0 | 3.46 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.03 Other | | 0.2119 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 104182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104182 -3570.6817 -3570.6817 -670.21539 370.18425 -680.14907 -1700.6813 -3570.6817 0 104200 -3570.6823 -3570.6823 -5.7814668 -46.087238 -29.916492 58.659329 -3570.6823 0 104300 -3570.6824 -3570.6824 19.220325 33.002707 11.056098 13.60217 -3570.6824 0 104400 -3570.6824 -3570.6824 0.77609019 -0.28712809 1.2538575 1.3615412 -3570.6824 0 104500 -3570.6824 -3570.6824 -0.067795008 0.026863576 0.10579222 -0.33604082 -3570.6824 0 104600 -3570.6824 -3570.6824 -0.0057571668 -0.0062307535 -0.0082978995 -0.0027428474 -3570.6824 0 104700 -3570.6824 -3570.6824 5.1499638e-07 2.5431423e-06 8.3248055e-06 -9.3229587e-06 -3570.6824 0 104703 -3570.6824 -3570.6824 6.0054549e-07 -2.2270049e-06 2.7610956e-06 1.2675458e-06 -3570.6824 0 Loop time of 1.85442 on 1 procs for 521 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 = -3570.68174485 -3570.68240989 -3570.68240989 Force two-norm initial, final = 2.04367 4.612e-09 Force max component initial, final = 1.79746 2.91814e-09 Final line search alpha, max atom move = 1 2.91814e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 71.02 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 14.38 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 5.44 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.03 Other | | 0.169 | | | 9.11 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: 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 = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104703 -3570.817 -3570.817 -622.60497 542.6354 -710.95336 -1699.497 -3570.817 0 104800 -3570.8178 -3570.8178 -0.11846123 -8.724882 -41.031015 49.400513 -3570.8178 0 104900 -3570.8178 -3570.8178 -0.4067154 -0.17905737 -1.345526 0.30443721 -3570.8178 0 105000 -3570.8178 -3570.8178 -0.0012732633 -0.0040245984 0.0011548672 -0.0009500589 -3570.8178 0 105100 -3570.8178 -3570.8178 9.9779776e-07 1.0626833e-05 1.2738399e-05 -2.0371839e-05 -3570.8178 0 105200 -3570.8178 -3570.8178 1.7882404e-06 2.51029e-06 2.8599204e-06 -5.4893249e-09 -3570.8178 0 105229 -3570.8178 -3570.8178 2.3633212e-06 1.8045997e-06 1.7535013e-06 3.5318625e-06 -3570.8178 0 Loop time of 1.65679 on 1 procs for 526 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 = -3570.81704112 -3570.81775372 -3570.81775372 Force two-norm initial, final = 2.10382 4.58938e-09 Force max component initial, final = 1.79616 3.73276e-09 Final line search alpha, max atom move = 1 3.73276e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 71.25 Neigh | 0.25529 | 0.25529 | 0.25529 | 0.0 | 15.41 Comm | 0.067101 | 0.067101 | 0.067101 | 0.0 | 4.05 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.03 Other | | 0.1533 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 105229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105229 -3570.9594 -3570.9594 -683.13692 507.98483 -753.77772 -1803.6179 -3570.9594 0 105300 -3570.9602 -3570.9602 51.520779 -64.626778 143.16131 76.027804 -3570.9602 0 105400 -3570.9602 -3570.9602 -1.9048471 -2.9649353 -1.0202879 -1.729318 -3570.9602 0 105500 -3570.9602 -3570.9602 0.40715207 0.35368843 0.28945185 0.57831592 -3570.9602 0 105591 -3570.9602 -3570.9602 -0.20404553 -0.044803072 -0.3416358 -0.22569773 -3570.9602 0 Loop time of 1.06084 on 1 procs for 362 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 = -3570.95937269 -3570.96016828 -3570.96016828 Force two-norm initial, final = 2.21288 0.000439842 Force max component initial, final = 1.90615 0.00036105 Final line search alpha, max atom move = 1 0.00036105 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 70.53 Neigh | 0.18339 | 0.18339 | 0.18339 | 0.0 | 17.29 Comm | 0.056687 | 0.056687 | 0.056687 | 0.0 | 5.34 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.04 Other | | 0.07199 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 105591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105591 -3571.1086 -3571.1086 -660.72294 628.10968 -796.90414 -1813.3744 -3571.1086 0 105600 -3571.1092 -3571.1092 -627.41036 -224.32007 -1078.1284 -579.78264 -3571.1092 0 105700 -3571.1095 -3571.1095 2.0575399 16.864353 46.902256 -57.593989 -3571.1095 0 105800 -3571.1095 -3571.1095 0.82635506 -0.12810267 -0.22051922 2.8276871 -3571.1095 0 105900 -3571.1095 -3571.1095 0.2607348 0.30883204 -0.010011131 0.4833835 -3571.1095 0 106000 -3571.1095 -3571.1095 0.021294032 0.007256292 0.030449769 0.026176034 -3571.1095 0 106100 -3571.1095 -3571.1095 -0.00091295135 -0.0017918058 -0.00084192376 -0.00010512451 -3571.1095 0 106200 -3571.1095 -3571.1095 3.6052012e-06 -4.842349e-05 5.1822923e-05 7.4161706e-06 -3571.1095 0 106265 -3571.1095 -3571.1095 -3.3924215e-07 -3.1690729e-07 -3.4562452e-07 -3.5519465e-07 -3571.1095 0 Loop time of 1.97227 on 1 procs for 674 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 = -3571.10861671 -3571.10946736 -3571.10946736 Force two-norm initial, final = 2.27899 8.49217e-10 Force max component initial, final = 1.91641 3.75379e-10 Final line search alpha, max atom move = 1 3.75379e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4318 | 1.4318 | 1.4318 | 0.0 | 72.60 Neigh | 0.27952 | 0.27952 | 0.27952 | 0.0 | 14.17 Comm | 0.065088 | 0.065088 | 0.065088 | 0.0 | 3.30 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.04 Other | | 0.1949 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 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 : 106265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106265 -3571.2644 -3571.2644 -745.81287 570.06942 -839.09027 -1968.4178 -3571.2644 0 106300 -3571.2653 -3571.2653 -131.76297 103.71502 -108.83519 -390.16874 -3571.2653 0 106400 -3571.2654 -3571.2654 49.918585 44.195357 48.955708 56.60469 -3571.2654 0 106500 -3571.2654 -3571.2654 -2.1700393 -1.7979171 -0.7352173 -3.9769836 -3571.2654 0 106600 -3571.2654 -3571.2654 0.2173728 0.81757184 0.17347745 -0.33893088 -3571.2654 0 106700 -3571.2654 -3571.2654 0.00033921159 0.0046671216 -0.0023992201 -0.0012502668 -3571.2654 0 106800 -3571.2654 -3571.2654 9.2246671e-06 -7.5045915e-05 6.2358243e-05 4.0361673e-05 -3571.2654 0 106900 -3571.2654 -3571.2654 1.8450777e-08 2.4190852e-08 2.3294187e-08 7.8672936e-09 -3571.2654 0 106936 -3571.2654 -3571.2654 -5.4172869e-08 -7.850119e-09 -5.9499728e-08 -9.5168762e-08 -3571.2654 0 Loop time of 1.59665 on 1 procs for 671 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 = -3571.26442436 -3571.26537538 -3571.26537538 Force two-norm initial, final = 2.42557 1.26305e-10 Force max component initial, final = 2.08021 1.00574e-10 Final line search alpha, max atom move = 1 1.00574e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1815 | 1.1815 | 1.1815 | 0.0 | 74.00 Neigh | 0.17861 | 0.17861 | 0.17861 | 0.0 | 11.19 Comm | 0.097067 | 0.097067 | 0.097067 | 0.0 | 6.08 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.05 Other | | 0.1384 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 106936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106936 -3571.4265 -3571.4265 -774.84881 601.89659 -881.60964 -2044.8334 -3571.4265 0 107000 -3571.4275 -3571.4275 -22.413656 -22.904882 7.2007499 -51.536835 -3571.4275 0 107100 -3571.4275 -3571.4275 -1.5895832 28.462267 -30.340783 -2.8902338 -3571.4275 0 107200 -3571.4275 -3571.4275 -0.62205713 -1.28668 -0.95429784 0.37480644 -3571.4275 0 107300 -3571.4275 -3571.4275 -0.10332657 -0.087682104 -0.21393335 -0.008364259 -3571.4275 0 107400 -3571.4275 -3571.4275 -0.00018588939 0.00072853613 -0.00031973562 -0.00096646867 -3571.4275 0 107500 -3571.4275 -3571.4275 2.4141597e-06 -1.1794731e-06 -2.1454642e-05 2.9876594e-05 -3571.4275 0 107600 -3571.4275 -3571.4275 -3.3856137e-05 -3.9346706e-05 -2.7930377e-05 -3.4291329e-05 -3571.4275 0 107695 -3571.4275 -3571.4275 8.3353065e-09 1.9159277e-07 -2.7826784e-09 -1.6380417e-07 -3571.4275 0 Loop time of 2.59565 on 1 procs for 759 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3571.42649529 -3571.42752374 -3571.42752374 Force two-norm initial, final = 2.52626 3.41962e-10 Force max component initial, final = 2.1609 2.02459e-10 Final line search alpha, max atom move = 1 2.02459e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1203 | 2.1203 | 2.1203 | 0.0 | 81.69 Neigh | 0.21037 | 0.21037 | 0.21037 | 0.0 | 8.10 Comm | 0.076319 | 0.076319 | 0.076319 | 0.0 | 2.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.03 Other | | 0.1875 | | | 7.22 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: 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 = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107695 -3571.5945 -3571.5945 -802.25788 634.08614 -923.93894 -2116.9209 -3571.5945 0 107700 -3571.5952 -3571.5952 498.49561 1716.9631 183.06974 -404.54599 -3571.5952 0 107800 -3571.5956 -3571.5956 10.602521 2.6619528 5.9954723 23.150138 -3571.5956 0 107900 -3571.5956 -3571.5956 1.0421454 0.59981079 -0.53014852 3.0567741 -3571.5956 0 108000 -3571.5956 -3571.5956 -0.010658967 0.0033035287 -0.16617956 0.13089913 -3571.5956 0 108100 -3571.5956 -3571.5956 0.0015435751 0.0066495324 -0.0040338169 0.0020150097 -3571.5956 0 108200 -3571.5956 -3571.5956 3.1922421e-06 2.7723584e-06 3.2162441e-06 3.5881236e-06 -3571.5956 0 108265 -3571.5956 -3571.5956 -1.11224e-08 -1.1714248e-07 1.8170579e-07 -9.7930511e-08 -3571.5956 0 Loop time of 1.76364 on 1 procs for 570 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 = -3571.5944898 -3571.59559446 -3571.59559446 Force two-norm initial, final = 2.62277 6.86861e-10 Force max component initial, final = 2.23701 1.92009e-10 Final line search alpha, max atom move = 1 1.92009e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 72.47 Neigh | 0.3292 | 0.3292 | 0.3292 | 0.0 | 18.67 Comm | 0.040618 | 0.040618 | 0.040618 | 0.0 | 2.30 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.04 Other | | 0.1148 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 138 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 : 108265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108265 -3571.7681 -3571.7681 -827.88644 666.65113 -966.02926 -2184.2812 -3571.7681 0 108300 -3571.7692 -3571.7692 74.179008 340.93649 -121.24924 2.849768 -3571.7692 0 108400 -3571.7692 -3571.7692 -14.788872 -69.714965 -0.11160354 25.459953 -3571.7692 0 108500 -3571.7692 -3571.7692 -0.72977318 -0.46033403 -0.010928534 -1.718057 -3571.7692 0 108519 -3571.7692 -3571.7692 0.33753091 -0.13516138 0.25919767 0.88855644 -3571.7692 0 Loop time of 0.979959 on 1 procs for 254 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 = -3571.76805719 -3571.76923596 -3571.76923596 Force two-norm initial, final = 2.71472 0.00108536 Force max component initial, final = 2.30812 0.00093894 Final line search alpha, max atom move = 1 0.00093894 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58579 | 0.58579 | 0.58579 | 0.0 | 59.78 Neigh | 0.26221 | 0.26221 | 0.26221 | 0.0 | 26.76 Comm | 0.067052 | 0.067052 | 0.067052 | 0.0 | 6.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.03 Other | | 0.06456 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 138 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 : 108519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108519 -3571.9468 -3571.9468 -851.23144 699.46696 -1007.5646 -2245.5967 -3571.9468 0 108600 -3571.948 -3571.948 10.565511 -17.719617 40.556442 8.8597082 -3571.948 0 108700 -3571.9481 -3571.9481 -3.5074266 3.9771498 -5.8577456 -8.6416839 -3571.9481 0 108800 -3571.9481 -3571.9481 0.039165631 0.082429992 0.030528622 0.0045382778 -3571.9481 0 108900 -3571.9481 -3571.9481 -0.0005791569 0.0021952395 -0.0038409516 -9.1758593e-05 -3571.9481 0 109000 -3571.9481 -3571.9481 -1.9792276e-08 6.2240799e-07 7.0772958e-07 -1.3895144e-06 -3571.9481 0 109012 -3571.9481 -3571.9481 -2.651632e-07 -4.7755665e-07 -1.4315593e-07 -1.74777e-07 -3571.9481 0 Loop time of 1.40562 on 1 procs for 493 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 = -3571.94681035 -3571.94806028 -3571.94806028 Force two-norm initial, final = 2.80078 6.97642e-10 Force max component initial, final = 2.37284 5.0459e-10 Final line search alpha, max atom move = 1 5.0459e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 77.36 Neigh | 0.13937 | 0.13937 | 0.13937 | 0.0 | 9.92 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 3.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.04 Other | | 0.1239 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109012 -3572.1303 -3572.1303 -927.86772 712.37344 -1159.4799 -2336.4967 -3572.1303 0 109100 -3572.1316 -3572.1316 -7.57097 -26.206688 -13.248827 16.742605 -3572.1316 0 109200 -3572.1317 -3572.1317 -1.1976249 1.7360889 -1.6188343 -3.7101293 -3572.1317 0 109300 -3572.1317 -3572.1317 0.43404256 0.067741557 0.49202742 0.74235872 -3572.1317 0 109400 -3572.1317 -3572.1317 0.0014031172 -0.018452029 0.0076838981 0.014977482 -3572.1317 0 109500 -3572.1317 -3572.1317 1.8065769e-06 -9.0130381e-06 4.2636591e-06 1.016911e-05 -3572.1317 0 109600 -3572.1317 -3572.1317 1.2761714e-07 4.0479905e-07 -5.3920293e-08 3.1972654e-08 -3572.1317 0 109700 -3572.1317 -3572.1317 1.3145664e-07 1.4986661e-07 1.3526793e-07 1.0923539e-07 -3572.1317 0 109727 -3572.1317 -3572.1317 2.9050459e-08 3.2984244e-08 1.7515483e-07 -1.209877e-07 -3572.1317 0 Loop time of 2.52664 on 1 procs for 715 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 = -3572.13032726 -3572.13166478 -3572.13166478 Force two-norm initial, final = 2.95455 2.35857e-10 Force max component initial, final = 2.4688 1.85069e-10 Final line search alpha, max atom move = 1 1.85069e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9198 | 1.9198 | 1.9198 | 0.0 | 75.98 Neigh | 0.27733 | 0.27733 | 0.27733 | 0.0 | 10.98 Comm | 0.063092 | 0.063092 | 0.063092 | 0.0 | 2.50 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.03 Other | | 0.2653 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 109727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109727 -3572.3183 -3572.3183 -892.6565 766.86851 -1090.8776 -2353.9604 -3572.3183 0 109800 -3572.3196 -3572.3196 -156.52847 -52.486297 -341.26785 -75.831253 -3572.3196 0 109900 -3572.3196 -3572.3196 -0.69257819 -0.58869962 -0.62435684 -0.86467809 -3572.3196 0 110000 -3572.3196 -3572.3196 -0.025915619 -0.070972062 -0.0011020677 -0.0056727262 -3572.3196 0 110100 -3572.3196 -3572.3196 2.9779074e-05 -9.8943229e-05 0.00016368338 2.4597072e-05 -3572.3196 0 110200 -3572.3196 -3572.3196 -4.1473372e-07 -8.427631e-07 -7.8545231e-07 3.8401424e-07 -3572.3196 0 110242 -3572.3196 -3572.3196 -8.5952322e-08 -4.0051304e-09 -1.7667902e-07 -7.717281e-08 -3572.3196 0 Loop time of 1.79689 on 1 procs for 515 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.3182698 -3572.31964887 -3572.31964887 Force two-norm initial, final = 2.95975 3.45249e-10 Force max component initial, final = 2.48717 1.86673e-10 Final line search alpha, max atom move = 1 1.86673e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3138 | 1.3138 | 1.3138 | 0.0 | 73.11 Neigh | 0.28224 | 0.28224 | 0.28224 | 0.0 | 15.71 Comm | 0.062319 | 0.062319 | 0.062319 | 0.0 | 3.47 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.03 Other | | 0.1379 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 110242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110242 -3572.51 -3572.51 -909.39441 801.02324 -1131.3746 -2397.8319 -3572.51 0 110300 -3572.5114 -3572.5114 -25.410302 -34.550572 -18.685894 -22.994442 -3572.5114 0 110400 -3572.5114 -3572.5114 -12.486398 -16.376736 -20.918711 -0.16374935 -3572.5114 0 110500 -3572.5114 -3572.5114 0.28627351 1.4053849 1.6835161 -2.2300806 -3572.5114 0 110600 -3572.5114 -3572.5114 -0.0086866529 0.012272341 -0.021955715 -0.016376585 -3572.5114 0 110610 -3572.5114 -3572.5114 -0.0017452699 -0.0040934625 0.010978028 -0.012120375 -3572.5114 0 Loop time of 1.34868 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 = -3572.50997043 -3572.51140529 -3572.51140529 Force two-norm initial, final = 3.0292 2.01732e-05 Force max component initial, final = 2.53343 1.28059e-05 Final line search alpha, max atom move = 1 1.28059e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86837 | 0.86837 | 0.86837 | 0.0 | 64.39 Neigh | 0.25899 | 0.25899 | 0.25899 | 0.0 | 19.20 Comm | 0.050427 | 0.050427 | 0.050427 | 0.0 | 3.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.03 Other | | 0.1704 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 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 : 110610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110610 -3572.7049 -3572.7049 -923.40605 835.57492 -1171.2559 -2434.5372 -3572.7049 0 110700 -3572.7064 -3572.7064 -20.870311 -55.415957 -4.1251217 -3.0698537 -3572.7064 0 110800 -3572.7064 -3572.7064 23.430789 43.979292 -0.96293203 27.276009 -3572.7064 0 110900 -3572.7064 -3572.7064 -0.0036941417 -0.028470774 0.022781824 -0.0053934759 -3572.7064 0 111000 -3572.7064 -3572.7064 1.3947056e-05 2.03499e-05 2.1402758e-06 1.9350992e-05 -3572.7064 0 111082 -3572.7064 -3572.7064 7.7714725e-08 1.8686644e-07 8.0587566e-08 -3.4309834e-08 -3572.7064 0 Loop time of 1.67931 on 1 procs for 472 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 = -3572.70488769 -3572.706371 -3572.706371 Force two-norm initial, final = 3.09182 2.97684e-10 Force max component initial, final = 2.57212 1.97416e-10 Final line search alpha, max atom move = 1 1.97416e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 69.08 Neigh | 0.23087 | 0.23087 | 0.23087 | 0.0 | 13.75 Comm | 0.056754 | 0.056754 | 0.056754 | 0.0 | 3.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.03 Other | | 0.2309 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 114 Dangerous builds = 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 : 111082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111082 -3572.9024 -3572.9024 -934.45889 870.52855 -1210.4525 -2463.4527 -3572.9024 0 111100 -3572.9037 -3572.9037 -154.09735 -84.001104 -82.559658 -295.7313 -3572.9037 0 111200 -3572.9039 -3572.9039 -8.5591968 -29.505041 9.4329935 -5.6055431 -3572.9039 0 111300 -3572.9039 -3572.9039 -0.080964324 -0.033194107 -0.07724805 -0.13245081 -3572.9039 0 111400 -3572.9039 -3572.9039 -0.0007142723 -0.00056164238 -0.001985166 0.00040399152 -3572.9039 0 111500 -3572.9039 -3572.9039 2.1901239e-07 -1.651611e-07 7.0608108e-07 1.1611719e-07 -3572.9039 0 111576 -3572.9039 -3572.9039 2.9842479e-07 4.8592109e-07 1.1621208e-07 2.9314122e-07 -3572.9039 0 Loop time of 1.77662 on 1 procs for 494 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 = -3572.9024082 -3572.90393156 -3572.90393156 Force two-norm initial, final = 3.14709 6.63293e-10 Force max component initial, final = 2.60258 5.13334e-10 Final line search alpha, max atom move = 1 5.13334e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3094 | 1.3094 | 1.3094 | 0.0 | 73.70 Neigh | 0.23674 | 0.23674 | 0.23674 | 0.0 | 13.33 Comm | 0.086076 | 0.086076 | 0.086076 | 0.0 | 4.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.03 Other | | 0.1437 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 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 : 111576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111576 -3573.1019 -3573.1019 -942.31919 905.8593 -1248.8194 -2483.9975 -3573.1019 0 111600 -3573.1033 -3573.1033 11.590762 116.06677 41.433509 -122.72799 -3573.1033 0 111700 -3573.1034 -3573.1034 4.0029831 -12.472461 2.7260096 21.755401 -3573.1034 0 111800 -3573.1034 -3573.1034 0.10622021 -0.13056729 -0.004176425 0.45340434 -3573.1034 0 111876 -3573.1034 -3573.1034 -0.0044896024 -0.012968415 -0.018091988 0.017591596 -3573.1034 0 Loop time of 1.16275 on 1 procs for 300 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 = -3573.10186431 -3573.10341809 -3573.10341809 Force two-norm initial, final = 3.19449 3.46718e-05 Force max component initial, final = 2.62419 1.91127e-05 Final line search alpha, max atom move = 1 1.91127e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8305 | 0.8305 | 0.8305 | 0.0 | 71.43 Neigh | 0.18859 | 0.18859 | 0.18859 | 0.0 | 16.22 Comm | 0.058387 | 0.058387 | 0.058387 | 0.0 | 5.02 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.03 Other | | 0.08486 | | | 7.30 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: 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 = 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 : 111876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111876 -3573.3026 -3573.3026 -1001.6007 912.0126 -1289.3313 -2627.4834 -3573.3026 0 111900 -3573.3041 -3573.3041 -114.65809 286.34614 -330.69287 -299.62755 -3573.3041 0 112000 -3573.3042 -3573.3042 -87.386482 -116.94123 -111.53627 -33.681948 -3573.3042 0 112100 -3573.3042 -3573.3042 0.23952369 -1.234323 0.060765466 1.8921286 -3573.3042 0 112153 -3573.3042 -3573.3042 -0.39661953 -0.4871264 -0.48522401 -0.21750817 -3573.3042 0 Loop time of 1.10928 on 1 procs for 277 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 = -3573.3025943 -3573.30421095 -3573.30421095 Force two-norm initial, final = 3.34165 0.000764061 Force max component initial, final = 2.77567 0.000514567 Final line search alpha, max atom move = 1 0.000514567 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69377 | 0.69377 | 0.69377 | 0.0 | 62.54 Neigh | 0.24538 | 0.24538 | 0.24538 | 0.0 | 22.12 Comm | 0.064012 | 0.064012 | 0.064012 | 0.0 | 5.77 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.03 Other | | 0.1057 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 128 Dangerous builds = 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 : 112153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112153 -3573.5039 -3573.5039 -948.24355 977.36992 -1323.3893 -2498.7113 -3573.5039 0 112200 -3573.5054 -3573.5054 105.84673 147.72229 29.167535 140.65037 -3573.5054 0 112300 -3573.5055 -3573.5055 5.9794811 -16.641889 28.029999 6.5503337 -3573.5055 0 112400 -3573.5055 -3573.5055 -0.47038639 -0.52952751 -0.54556927 -0.33606238 -3573.5055 0 112500 -3573.5055 -3573.5055 0.020405767 0.012278004 0.01900239 0.029936907 -3573.5055 0 112600 -3573.5055 -3573.5055 -1.1357957e-08 -1.3359664e-07 -3.1682153e-08 1.3120493e-07 -3573.5055 0 112674 -3573.5055 -3573.5055 5.2818405e-08 1.9103568e-07 1.1175376e-08 -4.375584e-08 -3573.5055 0 Loop time of 1.87534 on 1 procs for 521 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 = -3573.50388785 -3573.50546963 -3573.50546963 Force two-norm initial, final = 3.26497 2.33877e-10 Force max component initial, final = 2.63954 2.0179e-10 Final line search alpha, max atom move = 1 2.0179e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 72.54 Neigh | 0.28648 | 0.28648 | 0.28648 | 0.0 | 15.28 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 2.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.03 Other | | 0.1722 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112674 -3573.7047 -3573.7047 -944.57727 1014.1899 -1358.0328 -2489.8889 -3573.7047 0 112700 -3573.7062 -3573.7062 -38.219282 -73.468688 97.654699 -138.84386 -3573.7062 0 112800 -3573.7063 -3573.7063 -2.217882 -22.549568 33.638635 -17.742713 -3573.7063 0 112900 -3573.7063 -3573.7063 -0.57849344 -0.23121772 -0.71527983 -0.78898275 -3573.7063 0 113000 -3573.7063 -3573.7063 0.00039379526 0.00050858279 -0.0002543754 0.00092717838 -3573.7063 0 113100 -3573.7063 -3573.7063 2.5121612e-07 -6.4478729e-06 8.7123926e-06 -1.5108713e-06 -3573.7063 0 113132 -3573.7063 -3573.7063 -9.5889235e-08 -2.3570144e-07 -2.5942551e-07 2.0745925e-07 -3573.7063 0 Loop time of 1.69138 on 1 procs for 458 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 = -3573.70471702 -3573.70629408 -3573.70629408 Force two-norm initial, final = 3.28522 4.9127e-10 Force max component initial, final = 2.63012 2.74032e-10 Final line search alpha, max atom move = 1 2.74032e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 69.41 Neigh | 0.28943 | 0.28943 | 0.28943 | 0.0 | 17.11 Comm | 0.032407 | 0.032407 | 0.032407 | 0.0 | 1.92 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.03 Other | | 0.1949 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113132 -3573.9043 -3573.9043 -909.85882 1045.3618 -1468.5807 -2306.3576 -3573.9043 0 113200 -3573.9058 -3573.9058 -3.2658004 -99.140886 34.869229 54.474256 -3573.9058 0 113300 -3573.9059 -3573.9059 -2.092133 -9.2141384 -0.56473002 3.5024695 -3573.9059 0 113400 -3573.9059 -3573.9059 0.0070482366 0.0082224874 0.0079965483 0.0049256741 -3573.9059 0 113500 -3573.9059 -3573.9059 -0.00012671991 -0.00013376642 -0.0001869114 -5.9481901e-05 -3573.9059 0 113600 -3573.9059 -3573.9059 2.0543935e-08 4.5880215e-08 1.2510694e-08 3.2408957e-09 -3573.9059 0 113609 -3573.9059 -3573.9059 -2.7381868e-08 -2.4622119e-08 -5.8571668e-08 1.048183e-09 -3573.9059 0 Loop time of 1.7006 on 1 procs for 477 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 = -3573.90430926 -3573.90586953 -3573.90586953 Force two-norm initial, final = 3.19705 9.56563e-11 Force max component initial, final = 2.43617 6.18673e-11 Final line search alpha, max atom move = 1 6.18673e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 74.06 Neigh | 0.18958 | 0.18958 | 0.18958 | 0.0 | 11.15 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 5.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.03 Other | | 0.1507 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 113609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113609 -3574.1018 -3574.1018 -843.51393 1137.0178 -1424.683 -2242.8766 -3574.1018 0 113700 -3574.1033 -3574.1033 22.615648 21.846877 19.567607 26.432461 -3574.1033 0 113800 -3574.1033 -3574.1033 -2.51886 -22.038204 5.9640767 8.5175477 -3574.1033 0 113900 -3574.1033 -3574.1033 -0.326754 -0.42874715 -0.080305951 -0.47120891 -3574.1033 0 114000 -3574.1033 -3574.1033 -0.011409074 0.0077888399 0.061386881 -0.10340294 -3574.1033 0 114072 -3574.1033 -3574.1033 -0.0024843234 -0.0061803826 -0.011203745 0.0099311572 -3574.1033 0 Loop time of 1.60014 on 1 procs for 463 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 = -3574.1018147 -3574.10328123 -3574.10328123 Force two-norm initial, final = 3.15598 3.02696e-05 Force max component initial, final = 2.36902 1.18338e-05 Final line search alpha, max atom move = 1 1.18338e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 68.20 Neigh | 0.33808 | 0.33808 | 0.33808 | 0.0 | 21.13 Comm | 0.046353 | 0.046353 | 0.046353 | 0.0 | 2.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.1238 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 108 Dangerous builds = 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 : 114072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114072 -3574.2959 -3574.2959 -908.56697 1124.1593 -1454.6632 -2395.197 -3574.2959 0 114100 -3574.2972 -3574.2972 -62.265063 -110.70276 -79.563234 3.4708009 -3574.2972 0 114200 -3574.2974 -3574.2974 -8.5686858 -10.679527 -10.621058 -4.4054726 -3574.2974 0 114300 -3574.2974 -3574.2974 -0.19795778 -0.22549603 -0.091262673 -0.27711463 -3574.2974 0 114400 -3574.2974 -3574.2974 -0.020281528 0.030233625 -0.044254214 -0.046823996 -3574.2974 0 114500 -3574.2974 -3574.2974 -0.00070052984 -0.00062229799 -0.00079497367 -0.00068431785 -3574.2974 0 114550 -3574.2974 -3574.2974 9.0850422e-07 -1.3391958e-06 1.4694908e-06 2.5952177e-06 -3574.2974 0 Loop time of 1.73476 on 1 procs for 478 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 = -3574.29588855 -3574.29736673 -3574.29736673 Force two-norm initial, final = 3.28539 4.59397e-09 Force max component initial, final = 2.52983 2.74112e-09 Final line search alpha, max atom move = 1 2.74112e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2639 | 1.2639 | 1.2639 | 0.0 | 72.86 Neigh | 0.27458 | 0.27458 | 0.27458 | 0.0 | 15.83 Comm | 0.061455 | 0.061455 | 0.061455 | 0.0 | 3.54 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.03 Other | | 0.1341 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114550 -3574.4856 -3574.4856 -886.56384 1161.0881 -1483.171 -2337.6086 -3574.4856 0 114600 -3574.4869 -3574.4869 18.552108 12.404894 7.4240967 35.827333 -3574.4869 0 114700 -3574.487 -3574.487 -7.6978693 26.073419 -14.771301 -34.395726 -3574.487 0 114800 -3574.487 -3574.487 -0.12563002 -0.17424911 -0.078524132 -0.12411682 -3574.487 0 114900 -3574.487 -3574.487 -0.0011464104 -0.0017326 -0.0014348062 -0.00027182482 -3574.487 0 114948 -3574.487 -3574.487 -2.3782535e-05 -8.826734e-05 4.8461372e-05 -3.1541636e-05 -3574.487 0 Loop time of 1.43797 on 1 procs for 398 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 = -3574.48555842 -3574.48697406 -3574.48697406 Force two-norm initial, final = 3.26318 1.13879e-07 Force max component initial, final = 2.46892 9.32193e-08 Final line search alpha, max atom move = 1 9.32193e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 74.26 Neigh | 0.19278 | 0.19278 | 0.19278 | 0.0 | 13.41 Comm | 0.043131 | 0.043131 | 0.043131 | 0.0 | 3.00 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.03 Other | | 0.1337 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 98 Dangerous builds = 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 : 114948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114948 -3574.6696 -3574.6696 -859.17235 1197.9411 -1509.556 -2265.9022 -3574.6696 0 115000 -3574.6709 -3574.6709 -65.957227 -78.808802 -114.52956 -4.5333238 -3574.6709 0 115100 -3574.6709 -3574.6709 -1.8145432 -1.7696867 -1.318756 -2.3551868 -3574.6709 0 115200 -3574.6709 -3574.6709 0.044126959 0.052793131 0.10647608 -0.026888336 -3574.6709 0 115300 -3574.6709 -3574.6709 -2.5095773e-05 9.1793626e-05 -2.6239766e-06 -0.00016445697 -3574.6709 0 115400 -3574.6709 -3574.6709 1.5947956e-07 1.2123709e-06 9.9791682e-07 -1.7318491e-06 -3574.6709 0 115412 -3574.6709 -3574.6709 -2.4752973e-07 5.6303665e-08 -2.4324102e-07 -5.5565184e-07 -3574.6709 0 Loop time of 1.5853 on 1 procs for 464 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 = -3574.66959 -3574.67092835 -3574.67092835 Force two-norm initial, final = 3.22952 9.71786e-10 Force max component initial, final = 2.39311 5.86851e-10 Final line search alpha, max atom move = 1 5.86851e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 76.71 Neigh | 0.18154 | 0.18154 | 0.18154 | 0.0 | 11.45 Comm | 0.086468 | 0.086468 | 0.086468 | 0.0 | 5.45 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.03 Other | | 0.1006 | | | 6.35 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: 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 = 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 : 115412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115412 -3574.8469 -3574.8469 -881.15028 1105.5858 -1561.3277 -2187.7089 -3574.8469 0 115500 -3574.8481 -3574.8481 -50.242571 -75.256572 21.300136 -96.771276 -3574.8481 0 115600 -3574.8481 -3574.8481 2.5914022 1.8319997 3.869285 2.0729219 -3574.8481 0 115700 -3574.8481 -3574.8481 -0.27519088 -0.44397721 -0.063191895 -0.31840354 -3574.8481 0 115800 -3574.8481 -3574.8481 -0.00075164824 -0.00078142132 -0.0007806971 -0.00069282632 -3574.8481 0 115900 -3574.8481 -3574.8481 -1.986417e-07 2.2392198e-06 -1.8093601e-06 -1.0257848e-06 -3574.8481 0 116000 -3574.8481 -3574.8481 -1.3555462e-07 -3.1366771e-07 -9.3080036e-09 -8.368813e-08 -3574.8481 0 116004 -3574.8481 -3574.8481 -1.0198587e-07 -8.6542543e-08 -5.2146379e-08 -1.6726868e-07 -3574.8481 0 Loop time of 2.06002 on 1 procs for 592 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 = -3574.84688889 -3574.84814084 -3574.84814084 Force two-norm initial, final = 3.1534 2.18479e-10 Force max component initial, final = 2.31045 1.76654e-10 Final line search alpha, max atom move = 1 1.76654e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 75.46 Neigh | 0.22562 | 0.22562 | 0.22562 | 0.0 | 10.95 Comm | 0.096287 | 0.096287 | 0.096287 | 0.0 | 4.67 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.03 Other | | 0.1827 | | | 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: 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 = 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 : 116004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116004 -3575.0161 -3575.0161 -787.64056 1270.0327 -1555.4681 -2077.4864 -3575.0161 0 116100 -3575.0173 -3575.0173 -47.647142 64.042101 -101.84068 -105.14285 -3575.0173 0 116200 -3575.0173 -3575.0173 -0.58536907 -1.7866944 -0.56338465 0.59397181 -3575.0173 0 116300 -3575.0173 -3575.0173 -0.21819499 -0.23288938 -0.16616759 -0.255528 -3575.0173 0 116400 -3575.0173 -3575.0173 -2.7420144e-05 0.00018911505 -0.00024495734 -2.6418142e-05 -3575.0173 0 116500 -3575.0173 -3575.0173 9.7619178e-08 -1.2755234e-07 3.19424e-07 1.0098588e-07 -3575.0173 0 116530 -3575.0173 -3575.0173 9.4690365e-07 2.2346077e-07 1.5385486e-06 1.0787016e-06 -3575.0173 0 Loop time of 1.78926 on 1 procs for 526 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.01612661 -3575.01726929 -3575.01726929 Force two-norm initial, final = 3.12792 2.01189e-09 Force max component initial, final = 2.19397 1.62482e-09 Final line search alpha, max atom move = 1 1.62482e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2943 | 1.2943 | 1.2943 | 0.0 | 72.34 Neigh | 0.26331 | 0.26331 | 0.26331 | 0.0 | 14.72 Comm | 0.081326 | 0.081326 | 0.081326 | 0.0 | 4.55 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.03 Other | | 0.1496 | | | 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: 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 = 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 : 116530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116530 -3575.1758 -3575.1758 -742.54294 1305.8679 -1574.1719 -1959.3248 -3575.1758 0 116600 -3575.1768 -3575.1768 95.128325 84.122636 53.707809 147.55453 -3575.1768 0 116700 -3575.1769 -3575.1769 5.5199727 4.732172 6.161434 5.666312 -3575.1769 0 116800 -3575.1769 -3575.1769 0.59994537 0.28202218 0.62954644 0.88826749 -3575.1769 0 116900 -3575.1769 -3575.1769 -0.58473924 -1.5619138 -0.69773499 0.50543108 -3575.1769 0 117000 -3575.1769 -3575.1769 4.6676296e-05 6.6188642e-05 1.1590587e-05 6.2249659e-05 -3575.1769 0 117100 -3575.1769 -3575.1769 2.0267856e-09 3.6554555e-08 -7.0762528e-07 6.7715108e-07 -3575.1769 0 117150 -3575.1769 -3575.1769 -2.8173847e-08 -1.1850456e-07 -4.6587955e-08 8.0570975e-08 -3575.1769 0 Loop time of 1.99182 on 1 procs for 620 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 = -3575.17584014 -3575.17686719 -3575.17686719 Force two-norm initial, final = 3.06074 2.08296e-10 Force max component initial, final = 2.06912 1.25137e-10 Final line search alpha, max atom move = 1 1.25137e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 76.71 Neigh | 0.24816 | 0.24816 | 0.24816 | 0.0 | 12.46 Comm | 0.054596 | 0.054596 | 0.054596 | 0.0 | 2.74 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.016431 | 0.016431 | 0.016431 | 0.0 | 0.82 Other | | 0.1446 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 117150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117150 -3575.3246 -3575.3246 -691.11012 1341.0299 -1589.875 -1824.4853 -3575.3246 0 117200 -3575.3255 -3575.3255 -212.16528 -89.692282 -327.42952 -219.37403 -3575.3255 0 117300 -3575.3255 -3575.3255 -1.2113343 -1.7578219 -0.50505855 -1.3711224 -3575.3255 0 117400 -3575.3255 -3575.3255 0.16140001 -0.34560576 0.40788703 0.42191874 -3575.3255 0 117500 -3575.3255 -3575.3255 0.066293046 0.054787483 -0.10769078 0.25178243 -3575.3255 0 117600 -3575.3255 -3575.3255 -0.0001983286 -0.0019406854 -0.00044846915 0.0017941687 -3575.3255 0 117700 -3575.3255 -3575.3255 -0.00012776474 -0.00016042128 -3.2830648e-05 -0.0001900423 -3575.3255 0 117800 -3575.3255 -3575.3255 -7.0423908e-06 -3.9268348e-06 6.8574839e-06 -2.4057822e-05 -3575.3255 0 117850 -3575.3255 -3575.3255 -3.5237598e-08 -2.0646645e-07 -4.9280159e-09 1.0568167e-07 -3575.3255 0 Loop time of 2.23711 on 1 procs for 700 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 = -3575.32463958 -3575.32554201 -3575.32554201 Force two-norm initial, final = 2.98371 4.68646e-10 Force max component initial, final = 1.92667 2.18016e-10 Final line search alpha, max atom move = 1 2.18016e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7905 | 1.7905 | 1.7905 | 0.0 | 80.04 Neigh | 0.13283 | 0.13283 | 0.13283 | 0.0 | 5.94 Comm | 0.097003 | 0.097003 | 0.097003 | 0.0 | 4.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.03 Other | | 0.2158 | | | 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: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 84 Dangerous builds = 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 : 117850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117850 -3575.4611 -3575.4611 -633.1846 1375.3148 -1602.3613 -1672.5073 -3575.4611 0 117900 -3575.4618 -3575.4618 69.485518 115.48809 9.4915622 83.476901 -3575.4618 0 118000 -3575.4619 -3575.4619 -3.2445197 -4.018519 -2.9642383 -2.7508017 -3575.4619 0 118100 -3575.4619 -3575.4619 -0.036964398 1.1769318 -0.47566062 -0.81216434 -3575.4619 0 118200 -3575.4619 -3575.4619 -3.1396705e-05 -0.00016858676 1.2899101e-05 6.1497544e-05 -3575.4619 0 118289 -3575.4619 -3575.4619 -1.8883838e-06 -3.4813139e-07 -1.1693889e-06 -4.1476313e-06 -3575.4619 0 Loop time of 1.57392 on 1 procs for 439 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 = -3575.46109367 -3575.4618655 -3575.4618655 Force two-norm initial, final = 2.89825 4.65417e-09 Force max component initial, final = 1.76614 4.37986e-09 Final line search alpha, max atom move = 1 4.37986e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 75.71 Neigh | 0.20892 | 0.20892 | 0.20892 | 0.0 | 13.27 Comm | 0.046604 | 0.046604 | 0.046604 | 0.0 | 2.96 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.05 Other | | 0.1101 | | | 7.00 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: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 108 Dangerous builds = 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 : 118289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118289 -3575.5837 -3575.5837 -568.65663 1408.4959 -1611.4223 -1503.0436 -3575.5837 0 118300 -3575.5843 -3575.5843 19.232602 -571.59358 216.7609 412.53048 -3575.5843 0 118400 -3575.5844 -3575.5844 -4.5357984 -6.1921897 -6.4900167 -0.92518878 -3575.5844 0 118500 -3575.5844 -3575.5844 -0.16144189 -0.1678919 -0.095253601 -0.22118016 -3575.5844 0 118600 -3575.5844 -3575.5844 2.4380402e-06 -5.1529413e-05 -2.2791753e-05 8.1635287e-05 -3575.5844 0 118700 -3575.5844 -3575.5844 -7.432043e-07 -2.5531669e-06 4.8199061e-07 -1.5843659e-07 -3575.5844 0 118800 -3575.5844 -3575.5844 1.4481792e-08 4.8554704e-08 1.4460381e-07 -1.4971314e-07 -3575.5844 0 118809 -3575.5844 -3575.5844 7.0103088e-08 2.8056102e-08 8.2334376e-08 9.9918788e-08 -3575.5844 0 Loop time of 1.84801 on 1 procs for 520 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3575.58374611 -3575.58438501 -3575.58438501 Force two-norm initial, final = 2.80641 1.85307e-10 Force max component initial, final = 1.70159 1.05511e-10 Final line search alpha, max atom move = 1 1.05511e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3871 | 1.3871 | 1.3871 | 0.0 | 75.06 Neigh | 0.22682 | 0.22682 | 0.22682 | 0.0 | 12.27 Comm | 0.095179 | 0.095179 | 0.095179 | 0.0 | 5.15 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.03 Other | | 0.1382 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 100 Dangerous builds = 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 : 118809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118809 -3575.6911 -3575.6911 -497.47311 1440.3252 -1616.8623 -1315.8822 -3575.6911 0 118900 -3575.6916 -3575.6916 -22.304367 -8.8775939 -35.486112 -22.549396 -3575.6916 0 119000 -3575.6916 -3575.6916 -0.28957783 -0.22946116 0.041040692 -0.68031301 -3575.6916 0 119100 -3575.6916 -3575.6916 -0.0013622689 -0.033129855 0.05820596 -0.029162912 -3575.6916 0 119200 -3575.6916 -3575.6916 -2.9241752e-08 5.9757442e-06 -6.0007194e-06 -6.27501e-08 -3575.6916 0 119263 -3575.6916 -3575.6916 1.4883027e-07 1.7052481e-07 -1.2826508e-07 4.0423107e-07 -3575.6916 0 Loop time of 1.61613 on 1 procs for 454 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 = -3575.69112892 -3575.69163694 -3575.69163694 Force two-norm initial, final = 2.71111 5.8841e-10 Force max component initial, final = 1.7073 4.26845e-10 Final line search alpha, max atom move = 1 4.26845e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2613 | 1.2613 | 1.2613 | 0.0 | 78.04 Neigh | 0.16228 | 0.16228 | 0.16228 | 0.0 | 10.04 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 2.94 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.03 Other | | 0.1445 | | | 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: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 94 Dangerous builds = 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 : 119263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119263 -3575.7818 -3575.7818 -419.64638 1470.5339 -1618.5037 -1110.9693 -3575.7818 0 119300 -3575.7821 -3575.7821 -2.343746 -2.8223753 -20.880672 16.671809 -3575.7821 0 119400 -3575.7822 -3575.7822 -0.56689653 -0.33706778 -0.33857471 -1.0250471 -3575.7822 0 119469 -3575.7822 -3575.7822 -0.1353296 -0.56226765 -0.028994073 0.18527292 -3575.7822 0 Loop time of 0.737319 on 1 procs for 206 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 = -3575.78177797 -3575.78216219 -3575.78216219 Force two-norm initial, final = 2.61621 0.000691897 Force max component initial, final = 1.70901 0.000593672 Final line search alpha, max atom move = 1 0.000593672 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55577 | 0.55577 | 0.55577 | 0.0 | 75.38 Neigh | 0.11944 | 0.11944 | 0.11944 | 0.0 | 16.20 Comm | 0.030227 | 0.030227 | 0.030227 | 0.0 | 4.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Other | | 0.03162 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119469 -3575.8543 -3575.8543 -335.39919 1498.2774 -1616.2267 -888.24823 -3575.8543 0 119500 -3575.8545 -3575.8545 8.1231609 30.974038 31.022733 -37.627288 -3575.8545 0 119600 -3575.8545 -3575.8545 -4.8137251 -35.967875 32.766296 -11.239597 -3575.8545 0 119700 -3575.8545 -3575.8545 -0.0020406341 -0.030972088 0.045808756 -0.02095857 -3575.8545 0 119767 -3575.8545 -3575.8545 0.0044105683 0.0033295188 0.012709553 -0.0028073668 -3575.8545 0 Loop time of 1.16492 on 1 procs for 298 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 = -3575.85425071 -3575.85452357 -3575.85452357 Force two-norm initial, final = 2.52633 3.68893e-05 Force max component initial, final = 1.70657 1.34204e-05 Final line search alpha, max atom move = 1 1.34204e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85749 | 0.85749 | 0.85749 | 0.0 | 73.61 Neigh | 0.18454 | 0.18454 | 0.18454 | 0.0 | 15.84 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 4.02 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.03 Other | | 0.07553 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119767 -3575.9071 -3575.9071 -244.4855 1524.9284 -1609.7902 -648.59471 -3575.9071 0 119800 -3575.9073 -3575.9073 -33.427226 -6.7163727 -16.096316 -77.468989 -3575.9073 0 119900 -3575.9073 -3575.9073 2.4132091 3.4510894 1.581387 2.2071509 -3575.9073 0 120000 -3575.9073 -3575.9073 -0.13459216 -0.010033529 0.0053296767 -0.39907264 -3575.9073 0 120100 -3575.9073 -3575.9073 -0.00090527828 0.0018919206 -0.0017088395 -0.002898916 -3575.9073 0 120135 -3575.9073 -3575.9073 -8.3811485e-07 0.00020580602 7.8257425e-05 -0.00028657779 -3575.9073 0 Loop time of 1.33438 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 = -3575.90714404 -3575.90732489 -3575.90732489 Force two-norm initial, final = 2.44896 4.00143e-07 Force max component initial, final = 1.69976 3.02595e-07 Final line search alpha, max atom move = 1 3.02595e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.987 | 0.987 | 0.987 | 0.0 | 73.97 Neigh | 0.20666 | 0.20666 | 0.20666 | 0.0 | 15.49 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 1.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.03 Other | | 0.1137 | | | 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: 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 = 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 : 120135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120135 -3575.9391 -3575.9391 -147.58354 1548.4903 -1599.2442 -391.99663 -3575.9391 0 120200 -3575.9392 -3575.9392 -2.0325097 -6.014076 -2.2163183 2.1328651 -3575.9392 0 120300 -3575.9392 -3575.9392 -0.015893027 0.023120226 -0.062910782 -0.0078885264 -3575.9392 0 120400 -3575.9392 -3575.9392 -4.1410003e-06 -7.5365451e-06 3.154612e-06 -8.041068e-06 -3575.9392 0 120500 -3575.9392 -3575.9392 -1.9954935e-06 -1.370905e-06 -2.6465038e-06 -1.9690715e-06 -3575.9392 0 120550 -3575.9392 -3575.9392 3.7040536e-08 1.2313407e-08 2.2576075e-08 7.6232125e-08 -3575.9392 0 Loop time of 1.35899 on 1 procs for 415 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 = -3575.93911754 -3575.93923143 -3575.93923143 Force two-norm initial, final = 2.3902 9.98967e-11 Force max component initial, final = 1.68861 8.0492e-11 Final line search alpha, max atom move = 1 8.0492e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 74.89 Neigh | 0.098258 | 0.098258 | 0.098258 | 0.0 | 7.23 Comm | 0.057033 | 0.057033 | 0.057033 | 0.0 | 4.20 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.03 Other | | 0.1854 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120550 -3575.9489 -3575.9489 -44.891951 1569.2106 -1584.4675 -119.41898 -3575.9489 0 120600 -3575.949 -3575.949 2.0962567 2.1562899 0.49202738 3.6404528 -3575.949 0 120700 -3575.949 -3575.949 0.022113711 -0.345874 0.69964018 -0.28742504 -3575.949 0 120766 -3575.949 -3575.949 -0.31176968 -0.38070576 -0.04466805 -0.50993521 -3575.949 0 Loop time of 0.709136 on 1 procs for 216 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 = -3575.94891251 -3575.9489913 -3575.9489913 Force two-norm initial, final = 2.35832 0.000980202 Force max component initial, final = 1.673 0.000538427 Final line search alpha, max atom move = 1 0.000538427 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5699 | 0.5699 | 0.5699 | 0.0 | 80.37 Neigh | 0.045831 | 0.045831 | 0.045831 | 0.0 | 6.46 Comm | 0.013062 | 0.013062 | 0.013062 | 0.0 | 1.84 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.015882 | 0.015882 | 0.015882 | 0.0 | 2.24 Other | | 0.06441 | | | 9.08 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: 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 = 16 Dangerous builds = 9 All done Total wall time: 0:04:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.87823 3.87823 3.87823 Created orthogonal box = (0 0 0) to (4.74984 2.74232 129.868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33313 5.48465 6.71729 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 = 12.0493 ghost atom cutoff = 12.0493 binsize = 6.02465, 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 -3507.5474 -3507.5474 298870.05 -23588.27 -23588.27 943786.69 -3507.5474 0 100 -3561.5825 -3561.5825 -2270.7201 6968.072 -7823.9125 -5956.3198 -3561.5825 0 200 -3561.9811 -3561.9811 1681.582 -172.4947 5079.5353 137.7054 -3561.9811 0 300 -3562.0926 -3562.0926 435.06935 443.45807 116.33368 745.41631 -3562.0926 0 400 -3562.0931 -3562.0931 -41.190203 -22.071879 -63.646996 -37.851734 -3562.0931 0 500 -3562.0932 -3562.0932 -4.1758711 45.370405 -43.544337 -14.353681 -3562.0932 0 600 -3567.5233 -3567.5233 41049.821 -36345.709 75874.747 83620.426 -3567.5233 0 700 -3572.3943 -3572.3943 6649.699 10242.992 -2737.6505 12443.755 -3572.3943 0 800 -3573.5658 -3573.5658 7958.0761 17890.746 22277.294 -16293.811 -3573.5658 0 900 -3574.297 -3574.297 3144.9329 -33915.019 12245.543 31104.275 -3574.297 0 1000 -3574.6691 -3574.6691 -648.04676 -731.1466 -1578.8882 365.89448 -3574.6691 0 1100 -3574.7177 -3574.7177 -2053.2891 -3973.0548 1370.952 -3557.7646 -3574.7177 0 1200 -3574.9478 -3574.9478 -262.29555 -1832.4399 26.597637 1018.9557 -3574.9478 0 1300 -3575.0098 -3575.0098 -493.25254 -615.68984 16.455082 -880.52286 -3575.0098 0 1400 -3575.0161 -3575.0161 134.52545 9.6164296 38.043406 355.91652 -3575.0161 0 1500 -3575.0501 -3575.0501 208.68368 1301.6374 -199.57943 -476.00698 -3575.0501 0 1600 -3575.0519 -3575.0519 1687.8491 1417.7663 1082.1143 2563.6667 -3575.0519 0 1700 -3575.0553 -3575.0553 -7.9780815 24.088583 -276.82396 228.80114 -3575.0553 0 1800 -3575.0561 -3575.0561 -122.58001 30.289236 -305.6999 -92.329381 -3575.0561 0 1900 -3575.0563 -3575.0563 -195.59501 -92.930976 -393.91831 -99.935743 -3575.0563 0 2000 -3575.0569 -3575.0569 1.8678805 3.6374589 6.4146267 -4.448444 -3575.0569 0 2100 -3575.0569 -3575.0569 8.7725757 1.5690312 -9.3741337 34.12283 -3575.0569 0 2200 -3575.0569 -3575.0569 6.0299838 -7.7931576 26.923818 -1.0407094 -3575.0569 0 2300 -3575.0569 -3575.0569 0.25370938 16.400183 -27.047176 11.408121 -3575.0569 0 2400 -3575.057 -3575.057 -5.5298996 -2.8251746 -10.994093 -2.7704309 -3575.057 0 2500 -3575.057 -3575.057 15.005295 10.994843 32.962784 1.058258 -3575.057 0 2600 -3575.057 -3575.057 0.19562885 2.3144376 -3.0487154 1.3211644 -3575.057 0 2700 -3575.057 -3575.057 0.44161674 -0.0018699533 0.557704 0.76901617 -3575.057 0 2780 -3575.057 -3575.057 -0.79107646 -0.90604047 -0.49902025 -0.96816865 -3575.057 0 Loop time of 11.1921 on 1 procs for 2780 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 = -3507.54735292 -3575.05696402 -3575.05696402 Force two-norm initial, final = 1091.75 0.00183006 Force max component initial, final = 996.466 0.00102221 Final line search alpha, max atom move = 1 0.00102221 Iterations, force evaluations = 2780 5556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5479 | 6.5479 | 6.5479 | 0.0 | 58.50 Neigh | 3.2317 | 3.2317 | 3.2317 | 0.0 | 28.87 Comm | 0.56884 | 0.56884 | 0.56884 | 0.0 | 5.08 Output | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8429 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1654 Dangerous builds = 1006 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2780 -3507.1494 -3507.1494 297346.67 62021.885 -106706.08 936724.2 -3507.1494 0 2800 -3557.8381 -3557.8381 2889.4665 1066.2872 990.59408 6611.5182 -3557.8381 0 2900 -3560.6511 -3560.6511 -1866.1932 -4819.182 3916.7829 -4696.1805 -3560.6511 0 3000 -3560.9806 -3560.9806 1317.7939 -6335.0275 11941.091 -1652.6818 -3560.9806 0 3100 -3568.6948 -3568.6948 9587.2388 10408.998 8248.4587 10104.259 -3568.6948 0 3200 -3573.2158 -3573.2158 -1625.5118 -1786.5396 -2082.2424 -1007.7534 -3573.2158 0 3300 -3574.384 -3574.384 -1299.681 -2231.2261 -752.04734 -915.76973 -3574.384 0 3400 -3575.4347 -3575.4347 -229.22457 -5434.2689 1434.4477 3312.1474 -3575.4347 0 3500 -3575.7049 -3575.7049 -5517.404 -10799.09 -2607.3221 -3145.8003 -3575.7049 0 3600 -3575.7618 -3575.7618 265.45384 -954.9937 1443.4781 307.87715 -3575.7618 0 3700 -3575.8103 -3575.8103 555.97727 539.6529 -862.96462 1991.2435 -3575.8103 0 3800 -3575.8232 -3575.8232 -1576.9504 -1605.8256 -711.6609 -2413.3648 -3575.8232 0 3900 -3575.8367 -3575.8367 -12.520565 -85.926833 -89.853885 138.21902 -3575.8367 0 4000 -3575.8419 -3575.8419 17.635211 -110.24958 83.04602 80.109193 -3575.8419 0 4100 -3575.8589 -3575.8589 20.145854 -59.223981 -183.5754 303.23695 -3575.8589 0 4200 -3575.8628 -3575.8628 -102.84866 28.316183 0.18757002 -337.04975 -3575.8628 0 4300 -3575.8635 -3575.8635 -12.093065 -28.086392 7.9510741 -16.143878 -3575.8635 0 4400 -3575.8639 -3575.8639 41.791157 44.744431 39.664978 40.964062 -3575.8639 0 4500 -3575.8643 -3575.8643 55.271106 40.85162 175.25127 -50.289567 -3575.8643 0 4600 -3575.8644 -3575.8644 -24.464704 -43.764545 -25.267908 -4.3616574 -3575.8644 0 4700 -3575.8644 -3575.8644 9.7425345 44.433237 1.7993242 -17.004958 -3575.8644 0 4800 -3575.8645 -3575.8645 -47.653363 -31.810618 -50.957545 -60.191928 -3575.8645 0 4900 -3575.8645 -3575.8645 -0.3662318 0.15391132 1.7859492 -3.0385559 -3575.8645 0 5000 -3575.8645 -3575.8645 -3.4835924 -6.607151 -10.086385 6.2427589 -3575.8645 0 5100 -3575.8645 -3575.8645 -5.4392771 -2.4764497 -1.9436803 -11.897701 -3575.8645 0 5200 -3575.8645 -3575.8645 -5.2325734 -13.126953 -8.5168522 5.9460846 -3575.8645 0 5300 -3575.8645 -3575.8645 -0.26699428 -0.34327329 -0.59827848 0.14056894 -3575.8645 0 5400 -3575.8645 -3575.8645 -0.38100137 -0.44075275 -0.2250399 -0.47721146 -3575.8645 0 5500 -3575.8645 -3575.8645 -0.12969837 -1.2230364 0.54687326 0.28706802 -3575.8645 0 5600 -3575.8645 -3575.8645 0.033382131 0.06446113 0.15919408 -0.12350882 -3575.8645 0 5700 -3575.8645 -3575.8645 -0.006195784 -0.0075063284 -0.0062135327 -0.004867491 -3575.8645 0 5800 -3575.8645 -3575.8645 -0.0020417601 -0.0047258635 -0.002386017 0.00098660014 -3575.8645 0 5802 -3575.8645 -3575.8645 -0.0011121487 0.0083522073 -0.020229811 0.0085411571 -3575.8645 0 Loop time of 7.79166 on 1 procs for 3022 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 = -3507.14937134 -3575.86451741 -3575.86451741 Force two-norm initial, final = 1089.75 2.51134e-05 Force max component initial, final = 989.147 2.14071e-05 Final line search alpha, max atom move = 1 2.14071e-05 Iterations, force evaluations = 3022 6038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8935 | 4.8935 | 4.8935 | 0.0 | 62.80 Neigh | 1.9422 | 1.9422 | 1.9422 | 0.0 | 24.93 Comm | 0.34284 | 0.34284 | 0.34284 | 0.0 | 4.40 Output | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6122 | | | 7.86 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: 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 = 1444 Dangerous builds = 882 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5802 -3567.6498 -3567.6498 39527.397 -46042.177 62313.274 102311.09 -3567.6498 0 5900 -3569.5585 -3569.5585 -2008.6375 -1321.4897 -4043.4714 -660.95148 -3569.5585 0 6000 -3569.5685 -3569.5685 75.513757 46.345492 148.76927 31.426513 -3569.5685 0 6100 -3569.5688 -3569.5688 -10.847957 -8.861921 -5.8422505 -17.839698 -3569.5688 0 6200 -3569.5689 -3569.5689 11.554854 44.103448 -0.80177567 -8.6371097 -3569.5689 0 6300 -3569.5689 -3569.5689 3.0273923 2.2542326 2.870447 3.9574972 -3569.5689 0 6400 -3569.5689 -3569.5689 0.71466053 -0.77949425 -1.5320775 4.4555533 -3569.5689 0 6500 -3569.5689 -3569.5689 0.0040066455 -0.013027266 -0.0058901863 0.030937389 -3569.5689 0 6600 -3569.5689 -3569.5689 -0.0026956941 0.014039531 0.011682635 -0.033809249 -3569.5689 0 6700 -3569.5689 -3569.5689 -0.0018763278 -0.0096993534 -0.0069383044 0.011008674 -3569.5689 0 6800 -3569.5689 -3569.5689 -0.0010372311 0.0025079023 0.00017371229 -0.0057933079 -3569.5689 0 6900 -3569.5689 -3569.5689 0.0088833351 0.014671865 -0.0024323615 0.014410502 -3569.5689 0 7000 -3569.5689 -3569.5689 -2.4545759e-07 2.7733772e-06 -4.0781631e-06 5.6841317e-07 -3569.5689 0 7066 -3569.5689 -3569.5689 -3.6824871e-07 -4.640523e-07 -6.9359702e-07 5.2903191e-08 -3569.5689 0 Loop time of 3.23195 on 1 procs for 1264 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 = -3567.64983835 -3569.56893231 -3569.56893231 Force two-norm initial, final = 139.648 9.64973e-10 Force max component initial, final = 108.023 7.32603e-10 Final line search alpha, max atom move = 1 7.32603e-10 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3535 | 2.3535 | 2.3535 | 0.0 | 72.82 Neigh | 0.42052 | 0.42052 | 0.42052 | 0.0 | 13.01 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 4.60 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.04 Other | | 0.3075 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 338 Dangerous builds = 201 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7066 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7066 -3569.5664 -3569.5664 14.507985 -10.278053 15.491689 38.310319 -3569.5664 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7066 -3569.5664 -3569.5664 14.507985 -10.278053 15.491689 38.310319 -3569.5664 0 7100 -3569.5664 -3569.5664 0.12668106 0.11756122 0.20923542 0.053246557 -3569.5664 0 7200 -3569.5664 -3569.5664 0.035041306 0.047478804 0.023158108 0.034487006 -3569.5664 0 7300 -3569.5664 -3569.5664 5.7622879e-05 3.3393438e-05 6.8760275e-05 7.0714923e-05 -3569.5664 0 7371 -3569.5664 -3569.5664 -5.7327333e-05 -1.6680793e-05 -0.00011090989 -4.439132e-05 -3569.5664 0 Loop time of 0.458424 on 1 procs for 305 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.5663791 -3569.56637948 -3569.56637948 Force two-norm initial, final = 0.046882 1.38145e-07 Force max component initial, final = 0.0404974 1.17242e-07 Final line search alpha, max atom move = 1 1.17242e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38906 | 0.38906 | 0.38906 | 0.0 | 84.87 Neigh | 0.0089402 | 0.0089402 | 0.0089402 | 0.0 | 1.95 Comm | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.42 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.07 Other | | 0.04435 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -3569.566 -3569.566 4.0859006 -3.1811971 4.7560988 10.6828 -3569.566 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7371 -3569.566 -3569.566 4.0859006 -3.1811971 4.7560988 10.6828 -3569.566 0 7400 -3569.566 -3569.566 0.69820805 0.94773493 0.64777512 0.49911411 -3569.566 0 7500 -3569.566 -3569.566 0.012091582 0.0077414932 0.010429019 0.018104235 -3569.566 0 7600 -3569.566 -3569.566 0.0015254497 -0.0054348753 -0.0034950976 0.013506322 -3569.566 0 7700 -3569.566 -3569.566 -1.8108202e-06 8.6364996e-06 -3.1185847e-05 1.7116887e-05 -3569.566 0 7720 -3569.566 -3569.566 -3.6884425e-06 -1.6701809e-05 1.8238171e-06 3.8126648e-06 -3569.566 0 Loop time of 0.704848 on 1 procs for 349 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 = -3569.56595352 -3569.56595356 -3569.56595356 Force two-norm initial, final = 0.013485 3.24897e-08 Force max component initial, final = 0.0112927 1.76553e-08 Final line search alpha, max atom move = 1 1.76553e-08 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60129 | 0.60129 | 0.60129 | 0.0 | 85.31 Neigh | 0.0044169 | 0.0044169 | 0.0044169 | 0.0 | 0.63 Comm | 0.030236 | 0.030236 | 0.030236 | 0.0 | 4.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.05 Other | | 0.06846 | | | 9.71 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7720 -3569.5677 -3569.5677 -6.3360124 3.9136536 -5.9772965 -16.944394 -3569.5677 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7720 -3569.5677 -3569.5677 -6.3360124 3.9136536 -5.9772965 -16.944394 -3569.5677 0 7800 -3569.5677 -3569.5677 -0.68838801 0.22585309 -1.4498248 -0.84119234 -3569.5677 0 7900 -3569.5677 -3569.5677 0.28407699 0.18478949 0.53623991 0.13120156 -3569.5677 0 8000 -3569.5677 -3569.5677 -0.0023047178 0.042079561 -0.12773807 0.078744353 -3569.5677 0 8100 -3569.5677 -3569.5677 0.0031420328 0.0026896697 0.02200908 -0.015272652 -3569.5677 0 8200 -3569.5677 -3569.5677 1.5008393e-05 1.6567244e-05 1.5376647e-05 1.3081288e-05 -3569.5677 0 8300 -3569.5677 -3569.5677 2.869455e-06 2.4834632e-06 4.9853025e-06 1.1395994e-06 -3569.5677 0 8337 -3569.5677 -3569.5677 6.7864951e-08 1.0842238e-07 2.8786453e-10 9.4884609e-08 -3569.5677 0 Loop time of 1.03671 on 1 procs for 617 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 = -3569.56765474 -3569.5676548 -3569.5676548 Force two-norm initial, final = 0.0199978 1.85738e-10 Force max component initial, final = 0.0179117 1.14612e-10 Final line search alpha, max atom move = 1 1.14612e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90048 | 0.90048 | 0.90048 | 0.0 | 86.86 Neigh | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 0.42 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 3.20 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.07 Other | | 0.09793 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8337 -3569.5665 -3569.5665 4.4709928 -2.8439019 4.3306432 11.926237 -3569.5665 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8337 -3569.5665 -3569.5665 4.4709928 -2.8439019 4.3306432 11.926237 -3569.5665 0 8400 -3569.5665 -3569.5665 -0.0037803754 0.07886982 0.086783701 -0.17699465 -3569.5665 0 8500 -3569.5665 -3569.5665 -0.00015231765 0.001564583 -0.0017518083 -0.00026972767 -3569.5665 0 8600 -3569.5665 -3569.5665 1.7554429e-06 3.7305614e-06 4.1967723e-06 -2.6610051e-06 -3569.5665 0 8621 -3569.5665 -3569.5665 -5.3226771e-06 -4.5307976e-06 -5.1554626e-06 -6.281771e-06 -3569.5665 0 Loop time of 0.746818 on 1 procs for 284 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 = -3569.56653826 -3569.56653829 -3569.56653829 Force two-norm initial, final = 0.0141738 9.89079e-09 Force max component initial, final = 0.0126071 6.64039e-09 Final line search alpha, max atom move = 1 6.64039e-09 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65578 | 0.65578 | 0.65578 | 0.0 | 87.81 Neigh | 0.0047669 | 0.0047669 | 0.0047669 | 0.0 | 0.64 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 2.04 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.04 Other | | 0.07063 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8621 -3569.566 -3569.566 1.8653962 -1.070089 1.6470871 5.0191903 -3569.566 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8621 -3569.566 -3569.566 1.8653962 -1.070089 1.6470871 5.0191903 -3569.566 0 8700 -3569.566 -3569.566 0.0091073685 0.049076865 -0.016130378 -0.0056243812 -3569.566 0 8800 -3569.566 -3569.566 0.0016707181 0.0034301943 3.3536958e-05 0.001548423 -3569.566 0 8900 -3569.566 -3569.566 4.6581575e-05 1.6792937e-05 9.3270142e-05 2.9681646e-05 -3569.566 0 8903 -3569.566 -3569.566 -4.4703368e-05 -7.0971429e-05 -3.250684e-05 -3.0631836e-05 -3569.566 0 Loop time of 1.01619 on 1 procs for 282 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 = -3569.56595355 -3569.56595356 -3569.56595356 Force two-norm initial, final = 0.00583053 1.09494e-07 Force max component initial, final = 0.00530573 7.50231e-08 Final line search alpha, max atom move = 1 7.50231e-08 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8795 | 0.8795 | 0.8795 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030401 | 0.030401 | 0.030401 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.1058 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8903 -3569.5659 -3569.5659 -0.74020259 0.70356514 -1.0363267 -1.8878462 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8903 -3569.5659 -3569.5659 -0.74020259 0.70356514 -1.0363267 -1.8878462 -3569.5659 0 9000 -3569.5659 -3569.5659 -0.00049039379 -0.0016059524 -0.0021651807 0.0022999517 -3569.5659 0 9100 -3569.5659 -3569.5659 -4.9377739e-07 2.2339009e-06 9.5189571e-07 -4.6671288e-06 -3569.5659 0 9184 -3569.5659 -3569.5659 -1.5247839e-07 -2.3094861e-08 -1.5338812e-07 -2.8095219e-07 -3569.5659 0 Loop time of 0.95553 on 1 procs for 281 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 = -3569.56590063 -3569.56590063 -3569.56590063 Force two-norm initial, final = 0.00259428 5.35872e-10 Force max component initial, final = 0.00199562 2.96991e-10 Final line search alpha, max atom move = 1 2.96991e-10 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83819 | 0.83819 | 0.83819 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034582 | 0.034582 | 0.034582 | 0.0 | 3.62 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.00 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.04 Other | | 0.08238 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9184 -3569.5664 -3569.5664 -3.3455068 2.4773336 -3.7195466 -8.7943074 -3569.5664 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9184 -3569.5664 -3569.5664 -3.3455068 2.4773336 -3.7195466 -8.7943074 -3569.5664 0 9200 -3569.5664 -3569.5664 0.84804957 1.4699222 1.5038466 -0.42962007 -3569.5664 0 9300 -3569.5664 -3569.5664 0.084606018 0.027074021 0.11368567 0.11305836 -3569.5664 0 9400 -3569.5664 -3569.5664 0.0015266176 0.0047330842 0.0018730509 -0.0020262823 -3569.5664 0 9500 -3569.5664 -3569.5664 6.9318537e-05 5.985969e-05 5.3877219e-05 9.4218703e-05 -3569.5664 0 9600 -3569.5664 -3569.5664 -5.5136766e-08 -3.3594543e-07 4.4965769e-07 -2.7912256e-07 -3569.5664 0 9659 -3569.5664 -3569.5664 9.5993528e-08 1.3573625e-07 1.0499574e-07 4.7248599e-08 -3569.5664 0 Loop time of 1.31746 on 1 procs for 475 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 = -3569.56637946 -3569.56637948 -3569.56637948 Force two-norm initial, final = 0.0109126 2.4499e-10 Force max component initial, final = 0.00929636 1.43485e-10 Final line search alpha, max atom move = 1 1.43485e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 84.94 Neigh | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.22 Comm | 0.044731 | 0.044731 | 0.044731 | 0.0 | 3.40 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.1501 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9659 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9659 -3569.5661 -3569.5661 1.998508 -1.4604595 2.1953026 5.2606809 -3569.5661 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9659 -3569.5661 -3569.5661 1.998508 -1.4604595 2.1953026 5.2606809 -3569.5661 0 9700 -3569.5661 -3569.5661 -0.026331687 -0.0871049 -0.021589197 0.029699037 -3569.5661 0 9800 -3569.5661 -3569.5661 0.011595714 0.012016971 0.0084142731 0.014355897 -3569.5661 0 9881 -3569.5661 -3569.5661 -0.00046532743 -0.00058458463 2.9264017e-05 -0.00084066168 -3569.5661 0 Loop time of 0.575834 on 1 procs for 222 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56607358 -3569.56607359 -3569.56607359 Force two-norm initial, final = 0.00650005 1.13724e-06 Force max component initial, final = 0.00556101 8.88654e-07 Final line search alpha, max atom move = 1 8.88654e-07 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48122 | 0.48122 | 0.48122 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 6.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.05 Other | | 0.05521 | | | 9.59 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -3569.5659 -3569.5659 1.3466909 -1.0175755 1.5244667 3.5331814 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -3569.5659 -3569.5659 1.3466909 -1.0175755 1.5244667 3.5331814 -3569.5659 0 9900 -3569.5659 -3569.5659 -0.30353596 0.22897926 -0.69504467 -0.44454245 -3569.5659 0 10000 -3569.5659 -3569.5659 -0.012439616 -0.01350565 0.0018582365 -0.025671435 -3569.5659 0 10100 -3569.5659 -3569.5659 -0.010855864 -0.021160899 -0.021377117 0.0099704226 -3569.5659 0 10200 -3569.5659 -3569.5659 -0.0026309053 -0.0034302407 -0.0044505928 -1.1882339e-05 -3569.5659 0 10300 -3569.5659 -3569.5659 3.2238298e-07 8.1771722e-05 -5.8033207e-05 -2.2771366e-05 -3569.5659 0 10400 -3569.5659 -3569.5659 -1.262471e-07 -1.5103188e-07 -1.8512856e-07 -4.2580851e-08 -3569.5659 0 10418 -3569.5659 -3569.5659 4.8289273e-08 -3.9771084e-08 9.5470695e-08 8.9168209e-08 -3569.5659 0 Loop time of 1.81056 on 1 procs for 537 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 = -3569.56590063 -3569.56590063 -3569.56590063 Force two-norm initial, final = 0.00441289 2.10315e-10 Force max component initial, final = 0.00373489 1.00921e-10 Final line search alpha, max atom move = 1 1.00921e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5448 | 1.5448 | 1.5448 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073359 | 0.073359 | 0.073359 | 0.0 | 4.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.1916 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10418 -3569.5659 -3569.5659 0.69578069 -0.57354116 0.85358137 1.8073018 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10418 -3569.5659 -3569.5659 0.69578069 -0.57354116 0.85358137 1.8073018 -3569.5659 0 10500 -3569.5659 -3569.5659 0.00040691122 -0.0013413604 -0.0024720056 0.0050340997 -3569.5659 0 10600 -3569.5659 -3569.5659 1.7724129e-05 7.794945e-05 4.9342148e-05 -7.4119213e-05 -3569.5659 0 10700 -3569.5659 -3569.5659 3.4008934e-07 4.384452e-07 1.0359888e-07 4.7822394e-07 -3569.5659 0 10784 -3569.5659 -3569.5659 -3.2554177e-08 -5.2640627e-08 -2.4701218e-07 2.0199028e-07 -3569.5659 0 Loop time of 0.867114 on 1 procs for 366 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 = -3569.56586062 -3569.56586062 -3569.56586062 Force two-norm initial, final = 0.00233088 5.16697e-10 Force max component initial, final = 0.00191048 2.61114e-10 Final line search alpha, max atom move = 1 2.61114e-10 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78803 | 0.78803 | 0.78803 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 2.30 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.0587 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10784 -3569.566 -3569.566 0.04439236 -0.13010574 0.1827319 0.080550921 -3569.566 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10784 -3569.566 -3569.566 0.04439236 -0.13010574 0.1827319 0.080550921 -3569.566 0 10800 -3569.566 -3569.566 0.00019421135 -0.0089561762 0.014158171 -0.0046193603 -3569.566 0 10900 -3569.566 -3569.566 3.0413962e-06 3.1520077e-06 2.7497673e-06 3.2224137e-06 -3569.566 0 11000 -3569.566 -3569.566 -1.1528563e-07 -1.6444703e-07 -2.8983226e-08 -1.5242664e-07 -3569.566 0 11060 -3569.566 -3569.566 6.8029922e-08 1.6269904e-07 -1.4951156e-08 5.6341879e-08 -3569.566 0 Loop time of 0.441855 on 1 procs for 276 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 = -3569.56595356 -3569.56595356 -3569.56595356 Force two-norm initial, final = 0.000337644 1.92893e-10 Force max component initial, final = 0.000193164 1.71987e-10 Final line search alpha, max atom move = 1 1.71987e-10 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37986 | 0.37986 | 0.37986 | 0.0 | 85.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 3.40 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.07 Other | | 0.0466 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11060 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11060 -3569.5659 -3569.5659 0.059227719 0.0096243277 -0.0075103598 0.17556919 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11060 -3569.5659 -3569.5659 0.059227719 0.0096243277 -0.0075103598 0.17556919 -3569.5659 0 11100 -3569.5659 -3569.5659 3.8393438e-05 -0.0011458375 -0.0012756213 0.0025366391 -3569.5659 0 11179 -3569.5659 -3569.5659 8.8047279e-06 1.4234264e-05 -1.6974277e-06 1.3877348e-05 -3569.5659 0 Loop time of 0.342392 on 1 procs for 119 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 = -3569.56589047 -3569.56589047 -3569.56589047 Force two-norm initial, final = 0.000192259 2.14679e-08 Force max component initial, final = 0.000185592 1.50469e-08 Final line search alpha, max atom move = 1 1.50469e-08 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29883 | 0.29883 | 0.29883 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061648 | 0.0061648 | 0.0061648 | 0.0 | 1.80 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.04 Other | | 0.03723 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11179 -3569.5659 -3569.5659 -0.10361048 0.1204953 -0.17522243 -0.2561043 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11179 -3569.5659 -3569.5659 -0.10361048 0.1204953 -0.17522243 -0.2561043 -3569.5659 0 11200 -3569.5659 -3569.5659 -0.037330325 -0.020097618 -0.047999976 -0.043893382 -3569.5659 0 11300 -3569.5659 -3569.5659 -8.2516628e-07 2.3223601e-05 -1.8700161e-05 -6.9989385e-06 -3569.5659 0 11400 -3569.5659 -3569.5659 -1.6264383e-06 -9.588508e-08 -2.6409989e-06 -2.1424309e-06 -3569.5659 0 11498 -3569.5659 -3569.5659 -6.3033543e-09 -6.8491688e-08 4.900231e-08 5.7931458e-10 -3569.5659 0 Loop time of 1.07503 on 1 procs for 319 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56586062 -3569.56586062 -3569.56586062 Force two-norm initial, final = 0.000395465 1.00913e-10 Force max component initial, final = 0.000270725 7.24018e-11 Final line search alpha, max atom move = 1 7.24018e-11 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95955 | 0.95955 | 0.95955 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 1.80 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.03 Other | | 0.09568 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11498 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11498 -3569.5659 -3569.5659 -0.26646448 0.23133833 -0.34293035 -0.68780142 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11498 -3569.5659 -3569.5659 -0.26646448 0.23133833 -0.34293035 -0.68780142 -3569.5659 0 11500 -3569.5659 -3569.5659 -0.11536185 -0.30910317 -0.1059888 0.069006412 -3569.5659 0 11600 -3569.5659 -3569.5659 -0.00056210082 -0.00078551623 -0.00022064749 -0.00068013874 -3569.5659 0 11700 -3569.5659 -3569.5659 2.5197508e-08 -1.1989786e-06 -1.8478066e-06 3.1223778e-06 -3569.5659 0 11800 -3569.5659 -3569.5659 -1.943115e-08 -7.7108261e-09 -5.429726e-08 3.7146365e-09 -3569.5659 0 11832 -3569.5659 -3569.5659 -2.0705805e-09 -1.0633977e-08 -2.3231661e-09 6.7454017e-09 -3569.5659 0 Loop time of 0.598208 on 1 procs for 334 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56586401 -3569.56586401 -3569.56586401 Force two-norm initial, final = 0.000906231 3.26536e-11 Force max component initial, final = 0.000727067 1.12411e-11 Final line search alpha, max atom move = 1 1.12411e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51043 | 0.51043 | 0.51043 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 3.50 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.07 Other | | 0.06629 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11832 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11832 -3569.5659 -3569.5659 0.15358864 -0.12952704 0.19243001 0.39786296 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11832 -3569.5659 -3569.5659 0.15358864 -0.12952704 0.19243001 0.39786296 -3569.5659 0 11900 -3569.5659 -3569.5659 -0.00064094992 -0.00085141896 -0.00036828313 -0.00070314769 -3569.5659 0 12000 -3569.5659 -3569.5659 -5.5926231e-08 -1.2333284e-07 -1.680549e-07 1.2360905e-07 -3569.5659 0 12014 -3569.5659 -3569.5659 2.4840064e-07 7.1807649e-08 2.479414e-07 4.2545288e-07 -3569.5659 0 Loop time of 0.37658 on 1 procs for 182 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 = -3569.56585816 -3569.56585816 -3569.56585816 Force two-norm initial, final = 0.000517857 6.8686e-10 Force max component initial, final = 0.000420576 4.49741e-10 Final line search alpha, max atom move = 1 4.49741e-10 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31417 | 0.31417 | 0.31417 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 3.15 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.06 Other | | 0.05025 | | | 13.34 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12014 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12014 -3569.5659 -3569.5659 0.11287753 -0.10181231 0.15050251 0.2899424 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12014 -3569.5659 -3569.5659 0.11287753 -0.10181231 0.15050251 0.2899424 -3569.5659 0 12100 -3569.5659 -3569.5659 0.00056167826 0.00055950981 0.00057787902 0.00054764595 -3569.5659 0 12102 -3569.5659 -3569.5659 -1.3449346e-05 1.7520413e-05 -0.00025052845 0.00019266 -3569.5659 0 Loop time of 0.323811 on 1 procs for 88 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 = -3569.56586062 -3569.56586062 -3569.56586062 Force two-norm initial, final = 0.00038856 6.67855e-07 Force max component initial, final = 0.000306495 2.64831e-07 Final line search alpha, max atom move = 1 2.64831e-07 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25216 | 0.25216 | 0.25216 | 0.0 | 77.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 5.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.05 Other | | 0.05318 | | | 16.42 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12102 -3569.5659 -3569.5659 -0.051363034 0.047459304 -0.070260527 -0.13128788 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12102 -3569.5659 -3569.5659 -0.051363034 0.047459304 -0.070260527 -0.13128788 -3569.5659 0 12198 -3569.5659 -3569.5659 1.8655508e-05 1.8074922e-05 1.936738e-05 1.8524221e-05 -3569.5659 0 Loop time of 0.343532 on 1 procs for 96 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56585835 -3569.56585835 -3569.56585835 Force two-norm initial, final = 0.000178118 4.22581e-08 Force max component initial, final = 0.000138783 2.0473e-08 Final line search alpha, max atom move = 1 2.0473e-08 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30523 | 0.30523 | 0.30523 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061679 | 0.0061679 | 0.0061679 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.04 Other | | 0.03199 | | | 9.31 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12198 -3569.5659 -3569.5659 -0.061508759 0.054388476 -0.080472521 -0.15844223 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12198 -3569.5659 -3569.5659 -0.061508759 0.054388476 -0.080472521 -0.15844223 -3569.5659 0 12200 -3569.5659 -3569.5659 -0.027047018 -0.074323212 -0.024037627 0.017219784 -3569.5659 0 12300 -3569.5659 -3569.5659 -3.0587102e-07 9.7291306e-06 -8.0693522e-06 -2.5773915e-06 -3569.5659 0 12400 -3569.5659 -3569.5659 5.5499202e-08 3.5068348e-07 4.3831975e-08 -2.2801785e-07 -3569.5659 0 12460 -3569.5659 -3569.5659 2.8496025e-08 6.654348e-08 1.9896289e-08 -9.5169336e-10 -3569.5659 0 Loop time of 0.468774 on 1 procs for 262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56585816 -3569.56585816 -3569.56585816 Force two-norm initial, final = 0.000210386 9.24405e-11 Force max component initial, final = 0.000167487 7.03424e-11 Final line search alpha, max atom move = 1 7.03424e-11 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4005 | 0.4005 | 0.4005 | 0.0 | 85.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 3.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.07 Other | | 0.0517 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12460 -3569.5659 -3569.5659 -0.071705185 0.0612991 -0.090973756 -0.1854409 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12460 -3569.5659 -3569.5659 -0.071705185 0.0612991 -0.090973756 -0.1854409 -3569.5659 0 12500 -3569.5659 -3569.5659 -0.015655642 -0.016108655 -0.016831924 -0.014026346 -3569.5659 0 12600 -3569.5659 -3569.5659 -1.2058502e-06 -1.3117613e-06 -9.2426407e-07 -1.3815251e-06 -3569.5659 0 12700 -3569.5659 -3569.5659 -5.8739963e-07 -8.5848173e-07 -1.3487868e-06 4.4506959e-07 -3569.5659 0 12798 -3569.5659 -3569.5659 -1.1761958e-07 -1.5935813e-07 -1.4009958e-07 -5.3401023e-08 -3569.5659 0 Loop time of 0.866408 on 1 procs for 338 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 = -3569.56586004 -3569.56586004 -3569.56586004 Force two-norm initial, final = 0.000242734 2.56844e-10 Force max component initial, final = 0.000196027 1.68456e-10 Final line search alpha, max atom move = 1 1.68456e-10 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74407 | 0.74407 | 0.74407 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037611 | 0.037611 | 0.037611 | 0.0 | 4.34 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.08416 | | | 9.71 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12798 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12798 -3569.5659 -3569.5659 0.037124766 -0.031515793 0.046797053 0.096093037 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12798 -3569.5659 -3569.5659 0.037124766 -0.031515793 0.046797053 0.096093037 -3569.5659 0 12800 -3569.5659 -3569.5659 0.01464483 0.040369232 0.013953544 -0.010388285 -3569.5659 0 12900 -3569.5659 -3569.5659 1.567149e-05 9.186333e-06 2.0928061e-05 1.6900077e-05 -3569.5659 0 12985 -3569.5659 -3569.5659 7.237739e-08 1.0532915e-07 -4.2952595e-08 1.5475561e-07 -3569.5659 0 Loop time of 0.495731 on 1 procs for 187 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 = -3569.56585884 -3569.56585884 -3569.56585884 Force two-norm initial, final = 0.000125415 5.02292e-10 Force max component initial, final = 0.000101579 1.6359e-10 Final line search alpha, max atom move = 1 1.6359e-10 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42987 | 0.42987 | 0.42987 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 5.63 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.05 Other | | 0.03764 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12985 -3569.5659 -3569.5659 0.034580503 -0.029783366 0.044176669 0.089348207 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12985 -3569.5659 -3569.5659 0.034580503 -0.029783366 0.044176669 0.089348207 -3569.5659 0 13000 -3569.5659 -3569.5659 0.0027338681 0.0041460076 0.0035571743 0.00049842245 -3569.5659 0 13100 -3569.5659 -3569.5659 1.1604059e-07 -1.6065347e-07 9.8354074e-07 -4.7476549e-07 -3569.5659 0 13153 -3569.5659 -3569.5659 -1.5061301e-07 -1.9049088e-07 -1.4042769e-07 -1.2092045e-07 -3569.5659 0 Loop time of 0.578222 on 1 procs for 168 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 = -3569.56585816 -3569.56585816 -3569.56585816 Force two-norm initial, final = 0.000117322 2.83334e-10 Force max component initial, final = 9.4449e-05 2.01366e-10 Final line search alpha, max atom move = 1 2.01366e-10 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49857 | 0.49857 | 0.49857 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 1.73 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.04 Other | | 0.06938 | | | 12.00 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13153 -3569.5659 -3569.5659 0.032035827 -0.028051499 0.041556097 0.082602884 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13153 -3569.5659 -3569.5659 0.032035827 -0.028051499 0.041556097 0.082602884 -3569.5659 0 13200 -3569.5659 -3569.5659 0.00032337314 0.0010445356 -0.00069873841 0.00062432225 -3569.5659 0 13300 -3569.5659 -3569.5659 -2.0339293e-06 -3.0046791e-06 2.3509845e-07 -3.3322073e-06 -3569.5659 0 13310 -3569.5659 -3569.5659 1.0938743e-07 1.7556287e-07 -2.3721419e-07 3.8981359e-07 -3569.5659 0 Loop time of 0.342249 on 1 procs for 157 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 = -3569.565858 -3569.56585799 -3569.56585799 Force two-norm initial, final = 0.000109239 5.61646e-10 Force max component initial, final = 8.73186e-05 4.12068e-10 Final line search alpha, max atom move = 1 4.12068e-10 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28222 | 0.28222 | 0.28222 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095935 | 0.0095935 | 0.0095935 | 0.0 | 2.80 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.05 Other | | 0.05019 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13310 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13310 -3569.5659 -3569.5659 0.029491628 -0.026318974 0.038935521 0.075858337 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13310 -3569.5659 -3569.5659 0.029491628 -0.026318974 0.038935521 0.075858337 -3569.5659 0 13400 -3569.5659 -3569.5659 -5.6838675e-06 -7.3595541e-05 -6.3906915e-05 0.00012045085 -3569.5659 0 13500 -3569.5659 -3569.5659 3.6609422e-07 6.6871641e-07 -2.817557e-07 7.1132195e-07 -3569.5659 0 13505 -3569.5659 -3569.5659 -8.932636e-08 -1.1055553e-07 -8.1364757e-08 -7.6058797e-08 -3569.5659 0 Loop time of 0.613496 on 1 procs for 195 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 = -3569.56585835 -3569.56585835 -3569.56585835 Force two-norm initial, final = 0.000101169 2.78223e-10 Force max component initial, final = 8.0189e-05 1.16867e-10 Final line search alpha, max atom move = 1 1.16867e-10 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50987 | 0.50987 | 0.50987 | 0.0 | 83.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.04 Other | | 0.09094 | | | 14.82 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13505 -3569.5659 -3569.5659 -0.014427782 0.012942937 -0.019140389 -0.037085894 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13505 -3569.5659 -3569.5659 -0.014427782 0.012942937 -0.019140389 -0.037085894 -3569.5659 0 13600 -3569.5659 -3569.5659 1.8978656e-07 5.7585976e-07 -4.5388453e-07 4.4738445e-07 -3569.5659 0 13631 -3569.5659 -3569.5659 -2.9084376e-08 -9.7936517e-08 4.2162494e-08 -3.1479105e-08 -3569.5659 0 Loop time of 0.230353 on 1 procs for 126 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 = -3569.56585811 -3569.56585811 -3569.56585811 Force two-norm initial, final = 4.9577e-05 2.13576e-10 Force max component initial, final = 3.92031e-05 1.03528e-10 Final line search alpha, max atom move = 1 1.03528e-10 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19668 | 0.19668 | 0.19668 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007952 | 0.007952 | 0.007952 | 0.0 | 3.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.07 Other | | 0.02552 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13631 -3569.5659 -3569.5659 -0.015063836 0.01337599 -0.019795384 -0.038772114 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13631 -3569.5659 -3569.5659 -0.015063836 0.01337599 -0.019795384 -0.038772114 -3569.5659 0 13700 -3569.5659 -3569.5659 -2.5577785e-05 7.0868768e-05 5.7043204e-05 -0.00020464533 -3569.5659 0 13800 -3569.5659 -3569.5659 4.7169894e-08 1.8427941e-07 1.0485286e-08 -5.3255011e-08 -3569.5659 0 13802 -3569.5659 -3569.5659 1.1088181e-06 6.0455968e-07 8.2384882e-07 1.8980459e-06 -3569.5659 0 Loop time of 0.407267 on 1 procs for 171 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 = -3569.565858 -3569.56585799 -3569.56585799 Force two-norm initial, final = 5.15927e-05 2.29866e-09 Force max component initial, final = 4.09856e-05 2.0064e-09 Final line search alpha, max atom move = 1 2.0064e-09 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34216 | 0.34216 | 0.34216 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010809 | 0.010809 | 0.010809 | 0.0 | 2.65 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.06 Other | | 0.054 | | | 13.26 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13802 -3569.5659 -3569.5659 -0.015698812 0.013809733 -0.020449721 -0.040456447 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13802 -3569.5659 -3569.5659 -0.015698812 0.013809733 -0.020449721 -0.040456447 -3569.5659 0 13900 -3569.5659 -3569.5659 1.4560056e-06 1.1867279e-06 1.4590515e-06 1.7222375e-06 -3569.5659 0 13976 -3569.5659 -3569.5659 6.8449212e-08 6.2741796e-08 -1.5030015e-07 2.9290599e-07 -3569.5659 0 Loop time of 0.364837 on 1 procs for 174 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 = -3569.56585801 -3569.56585801 -3569.56585801 Force two-norm initial, final = 5.36085e-05 4.56388e-10 Force max component initial, final = 4.27661e-05 3.09628e-10 Final line search alpha, max atom move = 1 3.09628e-10 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31621 | 0.31621 | 0.31621 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011478 | 0.011478 | 0.011478 | 0.0 | 3.15 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.07 Other | | 0.03688 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13976 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13976 -3569.5659 -3569.5659 0.0079295466 -0.0069586322 0.010307017 0.020440255 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13976 -3569.5659 -3569.5659 0.0079295466 -0.0069586322 0.010307017 0.020440255 -3569.5659 0 14000 -3569.5659 -3569.5659 0.00013049533 0.00017025559 5.5148405e-05 0.000166082 -3569.5659 0 14100 -3569.5659 -3569.5659 2.1049348e-06 2.583896e-06 2.1718783e-06 1.5590303e-06 -3569.5659 0 14200 -3569.5659 -3569.5659 -3.6128877e-08 -3.0001617e-08 -3.7582709e-08 -4.0802306e-08 -3569.5659 0 14225 -3569.5659 -3569.5659 -2.4364951e-08 -3.3444263e-08 -5.9221151e-10 -3.9058378e-08 -3569.5659 0 Loop time of 0.443008 on 1 procs for 249 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.56585799 -3569.56585799 -3569.56585799 Force two-norm initial, final = 2.70576e-05 6.36888e-11 Force max component initial, final = 2.16072e-05 4.12882e-11 Final line search alpha, max atom move = 1 4.12882e-11 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37852 | 0.37852 | 0.37852 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015476 | 0.015476 | 0.015476 | 0.0 | 3.49 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.07 Other | | 0.04863 | | | 10.98 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14225 -3569.5659 -3569.5659 0.007770424 -0.0068504685 0.010143384 0.020018356 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14225 -3569.5659 -3569.5659 0.007770424 -0.0068504685 0.010143384 0.020018356 -3569.5659 0 14300 -3569.5659 -3569.5659 -5.7699288e-06 -0.00014203771 -9.1767613e-05 0.00021649553 -3569.5659 0 14400 -3569.5659 -3569.5659 -8.764396e-08 2.4528226e-08 -6.74211e-08 -2.20039e-07 -3569.5659 0 14438 -3569.5659 -3569.5659 1.3403682e-07 3.2506216e-07 -1.4842137e-07 2.2546967e-07 -3569.5659 0 Loop time of 0.780594 on 1 procs for 213 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 = -3569.56585799 -3569.56585799 -3569.56585799 Force two-norm initial, final = 2.65528e-05 4.49262e-10 Force max component initial, final = 2.11612e-05 3.4362e-10 Final line search alpha, max atom move = 1 3.4362e-10 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64241 | 0.64241 | 0.64241 | 0.0 | 82.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078884 | 0.078884 | 0.078884 | 0.0 | 10.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.04 Other | | 0.05894 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14438 -3569.5659 -3569.5659 -0.0038652113 0.0034120095 -0.005051369 -0.0099562743 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14438 -3569.5659 -3569.5659 -0.0038652113 0.0034120095 -0.005051369 -0.0099562743 -3569.5659 0 14500 -3569.5659 -3569.5659 2.5047957e-05 3.6356958e-05 1.248936e-05 2.6297555e-05 -3569.5659 0 14600 -3569.5659 -3569.5659 2.7115587e-08 -3.0431401e-08 3.4431744e-08 7.7346417e-08 -3569.5659 0 14669 -3569.5659 -3569.5659 -1.4203697e-07 1.2611529e-07 5.7444707e-08 -6.0967091e-07 -3569.5659 0 Loop time of 0.448007 on 1 procs for 231 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 = -3569.56585799 -3569.56585799 -3569.56585799 Force two-norm initial, final = 1.32133e-05 6.87846e-10 Force max component initial, final = 1.05247e-05 6.44476e-10 Final line search alpha, max atom move = 1 6.44476e-10 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37936 | 0.37936 | 0.37936 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 2.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.05 Other | | 0.05711 | | | 12.75 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14669 -3569.5659 -3569.5659 -0.003905243 0.0034388773 -0.0050921067 -0.010062499 -3569.5659 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14669 -3569.5659 -3569.5659 -0.003905243 0.0034388773 -0.0050921067 -0.010062499 -3569.5659 0 14700 -3569.5659 -3569.5659 6.942337e-06 -0.00054619105 0.00061863031 -5.1612245e-05 -3569.5659 0 14800 -3569.5659 -3569.5659 3.616774e-08 -7.3631911e-08 -2.7697294e-07 4.5910807e-07 -3569.5659 0 14843 -3569.5659 -3569.5659 -2.4525866e-07 -1.8018054e-07 -3.1892704e-07 -2.3666841e-07 -3569.5659 0 Loop time of 0.260016 on 1 procs for 174 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 = -3569.56585799 -3569.56585799 -3569.56585799 Force two-norm initial, final = 1.334e-05 6.4964e-10 Force max component initial, final = 1.0637e-05 3.37134e-10 Final line search alpha, max atom move = 1 3.37134e-10 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22467 | 0.22467 | 0.22467 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090635 | 0.0090635 | 0.0090635 | 0.0 | 3.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.07 Other | | 0.02606 | | | 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:41 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.87823 3.87823 3.87823 Created orthogonal box = (0 0 0) to (4.74984 2.74232 129.868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33313 5.48465 6.71729 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 = 12.0493 ghost atom cutoff = 12.0493 binsize = 6.02465, 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 -3507.5474 -3507.5474 298870.05 -23588.27 -23588.27 943786.69 -3507.5474 0 100 -3561.5825 -3561.5825 -2270.7201 6968.072 -7823.9125 -5956.3198 -3561.5825 0 200 -3561.9811 -3561.9811 1681.582 -172.4947 5079.5353 137.7054 -3561.9811 0 300 -3562.0926 -3562.0926 435.06935 443.45807 116.33368 745.41631 -3562.0926 0 400 -3562.0931 -3562.0931 -41.190203 -22.071879 -63.646996 -37.851734 -3562.0931 0 500 -3562.0932 -3562.0932 -4.1758711 45.370405 -43.544337 -14.353681 -3562.0932 0 600 -3567.5233 -3567.5233 41049.821 -36345.709 75874.747 83620.426 -3567.5233 0 700 -3572.3943 -3572.3943 6649.699 10242.992 -2737.6505 12443.755 -3572.3943 0 800 -3573.5658 -3573.5658 7958.0761 17890.746 22277.294 -16293.811 -3573.5658 0 900 -3574.297 -3574.297 3144.9329 -33915.019 12245.543 31104.275 -3574.297 0 1000 -3574.6691 -3574.6691 -648.04676 -731.1466 -1578.8882 365.89448 -3574.6691 0 1100 -3574.7177 -3574.7177 -2053.2891 -3973.0548 1370.952 -3557.7646 -3574.7177 0 1200 -3574.9478 -3574.9478 -262.29555 -1832.4399 26.597637 1018.9557 -3574.9478 0 1300 -3575.0098 -3575.0098 -493.25254 -615.68984 16.455082 -880.52286 -3575.0098 0 1400 -3575.0161 -3575.0161 134.52545 9.6164296 38.043406 355.91652 -3575.0161 0 1500 -3575.0501 -3575.0501 208.68368 1301.6374 -199.57943 -476.00698 -3575.0501 0 1600 -3575.0519 -3575.0519 1687.8491 1417.7663 1082.1143 2563.6667 -3575.0519 0 1700 -3575.0553 -3575.0553 -7.9780815 24.088583 -276.82396 228.80114 -3575.0553 0 1800 -3575.0561 -3575.0561 -122.58001 30.289236 -305.6999 -92.329381 -3575.0561 0 1900 -3575.0563 -3575.0563 -195.59501 -92.930976 -393.91831 -99.935743 -3575.0563 0 2000 -3575.0569 -3575.0569 1.8678805 3.6374589 6.4146267 -4.448444 -3575.0569 0 2100 -3575.0569 -3575.0569 8.7725757 1.5690312 -9.3741337 34.12283 -3575.0569 0 2200 -3575.0569 -3575.0569 6.0299838 -7.7931576 26.923818 -1.0407094 -3575.0569 0 2300 -3575.0569 -3575.0569 0.25370938 16.400183 -27.047176 11.408121 -3575.0569 0 2400 -3575.057 -3575.057 -5.5298996 -2.8251746 -10.994093 -2.7704309 -3575.057 0 2500 -3575.057 -3575.057 15.005295 10.994843 32.962784 1.058258 -3575.057 0 2600 -3575.057 -3575.057 0.19562885 2.3144376 -3.0487154 1.3211644 -3575.057 0 2700 -3575.057 -3575.057 0.44161674 -0.0018699533 0.557704 0.76901617 -3575.057 0 2780 -3575.057 -3575.057 -0.79107646 -0.90604047 -0.49902025 -0.96816865 -3575.057 0 Loop time of 11.8557 on 1 procs for 2780 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 = -3507.54735292 -3575.05696402 -3575.05696402 Force two-norm initial, final = 1091.75 0.00183006 Force max component initial, final = 996.466 0.00102221 Final line search alpha, max atom move = 1 0.00102221 Iterations, force evaluations = 2780 5556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8888 | 6.8888 | 6.8888 | 0.0 | 58.11 Neigh | 3.4851 | 3.4851 | 3.4851 | 0.0 | 29.40 Comm | 0.53266 | 0.53266 | 0.53266 | 0.0 | 4.49 Output | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9483 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1654 Dangerous builds = 1006 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2780 -3507.1494 -3507.1494 297346.67 62021.885 -106706.08 936724.2 -3507.1494 0 2800 -3557.8381 -3557.8381 2889.4665 1066.2872 990.59408 6611.5182 -3557.8381 0 2900 -3560.6511 -3560.6511 -1866.1932 -4819.182 3916.7829 -4696.1805 -3560.6511 0 3000 -3560.9806 -3560.9806 1317.7939 -6335.0275 11941.091 -1652.6818 -3560.9806 0 3100 -3568.6948 -3568.6948 9587.2388 10408.998 8248.4587 10104.259 -3568.6948 0 3200 -3573.2158 -3573.2158 -1625.5118 -1786.5396 -2082.2424 -1007.7534 -3573.2158 0 3300 -3574.384 -3574.384 -1299.681 -2231.2261 -752.04734 -915.76973 -3574.384 0 3400 -3575.4347 -3575.4347 -229.22457 -5434.2689 1434.4477 3312.1474 -3575.4347 0 3500 -3575.7049 -3575.7049 -5517.404 -10799.09 -2607.3221 -3145.8003 -3575.7049 0 3600 -3575.7618 -3575.7618 265.45384 -954.9937 1443.4781 307.87715 -3575.7618 0 3700 -3575.8103 -3575.8103 555.97727 539.6529 -862.96462 1991.2435 -3575.8103 0 3800 -3575.8232 -3575.8232 -1576.9504 -1605.8256 -711.6609 -2413.3648 -3575.8232 0 3900 -3575.8367 -3575.8367 -12.520565 -85.926833 -89.853885 138.21902 -3575.8367 0 4000 -3575.8419 -3575.8419 17.635211 -110.24958 83.04602 80.109193 -3575.8419 0 4100 -3575.8589 -3575.8589 20.145854 -59.223981 -183.5754 303.23695 -3575.8589 0 4200 -3575.8628 -3575.8628 -102.84866 28.316183 0.18757002 -337.04975 -3575.8628 0 4300 -3575.8635 -3575.8635 -12.093065 -28.086392 7.9510741 -16.143878 -3575.8635 0 4400 -3575.8639 -3575.8639 41.791157 44.744431 39.664978 40.964062 -3575.8639 0 4500 -3575.8643 -3575.8643 55.271106 40.85162 175.25127 -50.289567 -3575.8643 0 4600 -3575.8644 -3575.8644 -24.464704 -43.764545 -25.267908 -4.3616574 -3575.8644 0 4700 -3575.8644 -3575.8644 9.7425345 44.433237 1.7993242 -17.004958 -3575.8644 0 4800 -3575.8645 -3575.8645 -47.653363 -31.810618 -50.957545 -60.191928 -3575.8645 0 4900 -3575.8645 -3575.8645 -0.3662318 0.15391132 1.7859492 -3.0385559 -3575.8645 0 5000 -3575.8645 -3575.8645 -3.4835924 -6.607151 -10.086385 6.2427589 -3575.8645 0 5100 -3575.8645 -3575.8645 -5.4392771 -2.4764497 -1.9436803 -11.897701 -3575.8645 0 5200 -3575.8645 -3575.8645 -5.2325734 -13.126953 -8.5168522 5.9460846 -3575.8645 0 5300 -3575.8645 -3575.8645 -0.26699428 -0.34327329 -0.59827848 0.14056894 -3575.8645 0 5400 -3575.8645 -3575.8645 -0.38100137 -0.44075275 -0.2250399 -0.47721146 -3575.8645 0 5500 -3575.8645 -3575.8645 -0.12969837 -1.2230364 0.54687326 0.28706802 -3575.8645 0 5600 -3575.8645 -3575.8645 0.033382131 0.06446113 0.15919408 -0.12350882 -3575.8645 0 5700 -3575.8645 -3575.8645 -0.006195784 -0.0075063284 -0.0062135327 -0.004867491 -3575.8645 0 5800 -3575.8645 -3575.8645 -0.0020417601 -0.0047258635 -0.002386017 0.00098660014 -3575.8645 0 5802 -3575.8645 -3575.8645 -0.0011121487 0.0083522073 -0.020229811 0.0085411571 -3575.8645 0 Loop time of 10.9443 on 1 procs for 3022 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 = -3507.14937134 -3575.86451741 -3575.86451741 Force two-norm initial, final = 1089.75 2.51134e-05 Force max component initial, final = 989.147 2.14071e-05 Final line search alpha, max atom move = 1 2.14071e-05 Iterations, force evaluations = 3022 6038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.82 | 6.82 | 6.82 | 0.0 | 62.32 Neigh | 2.6843 | 2.6843 | 2.6843 | 0.0 | 24.53 Comm | 0.48081 | 0.48081 | 0.48081 | 0.0 | 4.39 Output | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9583 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1444 Dangerous builds = 882 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5802 -3575.9435 -3575.9435 469.05678 633.56868 634.98804 138.61362 -3575.9435 0 5900 -3575.9436 -3575.9436 0.37249571 0.31090895 0.33145773 0.47512044 -3575.9436 0 6000 -3575.9436 -3575.9436 -0.3585981 -0.042314694 -0.49303078 -0.54044883 -3575.9436 0 6100 -3575.9436 -3575.9436 -0.13114038 -0.20405368 -0.068157722 -0.12120972 -3575.9436 0 6200 -3575.9436 -3575.9436 -0.11073908 -0.31761657 0.35343505 -0.36803573 -3575.9436 0 6300 -3575.9436 -3575.9436 0.010549108 0.012700271 0.0071614545 0.011785598 -3575.9436 0 6400 -3575.9436 -3575.9436 4.7800685e-06 -4.3698729e-05 2.5134481e-05 3.2904453e-05 -3575.9436 0 6500 -3575.9436 -3575.9436 2.1678805e-07 4.8073828e-08 1.2119122e-06 -6.0962186e-07 -3575.9436 0 6523 -3575.9436 -3575.9436 2.5471894e-06 -1.3174572e-07 4.5139474e-06 3.2593665e-06 -3575.9436 0 Loop time of 1.91126 on 1 procs for 721 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 = -3575.94354873 -3575.94355582 -3575.94355582 Force two-norm initial, final = 0.958421 5.91773e-09 Force max component initial, final = 0.670442 4.76601e-09 Final line search alpha, max atom move = 1 4.76601e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5918 | 1.5918 | 1.5918 | 0.0 | 83.28 Neigh | 0.019022 | 0.019022 | 0.019022 | 0.0 | 1.00 Comm | 0.066072 | 0.066072 | 0.066072 | 0.0 | 3.46 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.2332 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6523 -3567.6898 -3567.6898 39179.561 -46458.741 61910.314 102087.11 -3567.6898 0 6600 -3569.5783 -3569.5783 1236.3899 10497.686 -2634.9427 -4153.574 -3569.5783 0 6700 -3569.607 -3569.607 41.829736 25.636874 95.527882 4.3244515 -3569.607 0 6800 -3569.6071 -3569.6071 19.951501 -9.2240731 73.215281 -4.1367039 -3569.6071 0 6900 -3569.6072 -3569.6072 -0.047718853 -0.08344503 -0.3068846 0.24717307 -3569.6072 0 7000 -3569.6072 -3569.6072 -0.017812809 -0.0020230926 -0.022163155 -0.029252178 -3569.6072 0 7100 -3569.6072 -3569.6072 -0.0057919733 0.0035984129 -0.011189692 -0.0097846407 -3569.6072 0 7200 -3569.6072 -3569.6072 -0.00058299626 0.00025073318 -0.00068480878 -0.0013149132 -3569.6072 0 7300 -3569.6072 -3569.6072 -1.8377016e-07 -2.2175971e-07 -1.9942053e-07 -1.3013026e-07 -3569.6072 0 7400 -3569.6072 -3569.6072 9.074028e-08 -2.2121183e-07 2.3466546e-07 2.5876721e-07 -3569.6072 0 7499 -3569.6072 -3569.6072 1.2054203e-07 6.0205738e-08 1.1914197e-07 1.8227838e-07 -3569.6072 0 Loop time of 3.02655 on 1 procs for 976 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3567.68984717 -3569.60715087 -3569.60715087 Force two-norm initial, final = 139.42 2.65651e-10 Force max component initial, final = 107.789 1.92407e-10 Final line search alpha, max atom move = 1 1.92407e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0992 | 2.0992 | 2.0992 | 0.0 | 69.36 Neigh | 0.51909 | 0.51909 | 0.51909 | 0.0 | 17.15 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 4.12 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.04 Other | | 0.2819 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 243 Dangerous builds = 157 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7499 -3569.6041 -3569.6041 15.425824 -10.540401 15.905991 40.911881 -3569.6041 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7499 -3569.6041 -3569.6041 15.425824 -10.540401 15.905991 40.911881 -3569.6041 0 7500 -3569.6041 -3569.6041 -10.458843 -15.11732 -8.0614593 -8.1977509 -3569.6041 0 7600 -3569.6041 -3569.6041 -0.38501358 -1.1916643 -0.3006657 0.33728931 -3569.6041 0 7700 -3569.6041 -3569.6041 0.046760796 0.05631052 0.058154865 0.025817004 -3569.6041 0 7800 -3569.6041 -3569.6041 -0.019392887 -0.025694423 -0.021620387 -0.010863852 -3569.6041 0 7900 -3569.6041 -3569.6041 -0.0029594151 -0.0031780077 -0.003197214 -0.0025030237 -3569.6041 0 8000 -3569.6041 -3569.6041 -3.7769405e-07 -1.087171e-07 -9.0498559e-07 -1.1937946e-07 -3569.6041 0 8018 -3569.6041 -3569.6041 -9.6145513e-08 -8.4058741e-08 -1.3466974e-07 -6.9708059e-08 -3569.6041 0 Loop time of 1.13143 on 1 procs for 519 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.6040651 -3569.60406551 -3569.60406551 Force two-norm initial, final = 0.0495443 2.41685e-10 Force max component initial, final = 0.0432479 1.42359e-10 Final line search alpha, max atom move = 1 1.42359e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94462 | 0.94462 | 0.94462 | 0.0 | 83.49 Neigh | 0.008127 | 0.008127 | 0.008127 | 0.0 | 0.72 Comm | 0.065423 | 0.065423 | 0.065423 | 0.0 | 5.78 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.1124 | | | 9.94 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: 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 = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8018 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8018 -3569.6031 -3569.6031 5.0073683 -3.446548 5.1753425 13.293311 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8018 -3569.6031 -3569.6031 5.0073683 -3.446548 5.1753425 13.293311 -3569.6031 0 8100 -3569.6031 -3569.6031 0.053066151 0.086848117 0.11458092 -0.04223058 -3569.6031 0 8123 -3569.6031 -3569.6031 -0.02255608 -0.13346552 -0.094822 0.16061928 -3569.6031 0 Loop time of 0.199391 on 1 procs for 105 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.60310646 -3569.60310651 -3569.60310651 Force two-norm initial, final = 0.016135 0.000244132 Force max component initial, final = 0.0140524 0.000169791 Final line search alpha, max atom move = 1 0.000169791 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16494 | 0.16494 | 0.16494 | 0.0 | 82.72 Neigh | 0.005651 | 0.005651 | 0.005651 | 0.0 | 2.83 Comm | 0.0070803 | 0.0070803 | 0.0070803 | 0.0 | 3.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.07 Other | | 0.02156 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -3569.6043 -3569.6043 -5.4334493 3.5119885 -5.6479585 -14.164378 -3569.6043 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: 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 = 0 Dangerous builds = 0 WARNING: Using '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) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -3569.6043 -3569.6043 -5.4334493 3.5119885 -5.6479585 -14.164378 -3569.6043 0 8200 -3569.6043 -3569.6043 -0.15510436 -0.90739943 0.20885754 0.2332288 -3569.6043 0 8300 -3569.6043 -3569.6043 0.0039842561 -0.039252795 0.14246545 -0.091259887 -3569.6043 0 8353 -3569.6043 -3569.6043 0.025096839 -0.045002155 0.054477588 0.065815083 -3569.6043 0 Loop time of 0.528908 on 1 procs for 230 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 = -3569.60427406 -3569.60427411 -3569.60427411 Force two-norm initial, final = 0.0171362 0.000107893 Force max component initial, final = 0.0149732 6.95731e-05 Final line search alpha, max atom move = 1 6.95731e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43975 | 0.43975 | 0.43975 | 0.0 | 83.14 Neigh | 0.002845 | 0.002845 | 0.002845 | 0.0 | 0.54 Comm | 0.026863 | 0.026863 | 0.026863 | 0.0 | 5.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.06 Other | | 0.05911 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8353 -3569.6034 -3569.6034 4.0330292 -2.7544135 4.1723765 10.681124 -3569.6034 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8353 -3569.6034 -3569.6034 4.0330292 -2.7544135 4.1723765 10.681124 -3569.6034 0 8400 -3569.6034 -3569.6034 -0.40697378 -0.52436495 0.33924781 -1.0358042 -3569.6034 0 8455 -3569.6034 -3569.6034 -0.029670134 -0.1188284 0.1002335 -0.070415497 -3569.6034 0 Loop time of 0.356829 on 1 procs for 102 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.60342446 -3569.60342449 -3569.60342449 Force two-norm initial, final = 0.0129068 0.000264647 Force max component initial, final = 0.011291 0.000125614 Final line search alpha, max atom move = 1 0.000125614 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31305 | 0.31305 | 0.31305 | 0.0 | 87.73 Neigh | 0.0046952 | 0.0046952 | 0.0046952 | 0.0 | 1.32 Comm | 0.0065849 | 0.0065849 | 0.0065849 | 0.0 | 1.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Other | | 0.03234 | | | 9.06 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8455 -3569.6031 -3569.6031 1.3736328 -1.0551369 1.535876 3.6401594 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8455 -3569.6031 -3569.6031 1.3736328 -1.0551369 1.535876 3.6401594 -3569.6031 0 8500 -3569.6031 -3569.6031 -0.018477083 0.006877598 -0.037258915 -0.025049931 -3569.6031 0 8600 -3569.6031 -3569.6031 -0.0020695602 -0.00049600945 -0.0050000191 -0.00071265201 -3569.6031 0 8668 -3569.6031 -3569.6031 -0.0012446969 -0.0018416063 -0.0015833599 -0.00030912448 -3569.6031 0 Loop time of 0.697016 on 1 procs for 213 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 = -3569.6031065 -3569.60310651 -3569.60310651 Force two-norm initial, final = 0.00448526 3.59578e-06 Force max component initial, final = 0.00384801 1.94676e-06 Final line search alpha, max atom move = 1 1.94676e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60311 | 0.60311 | 0.60311 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029015 | 0.029015 | 0.029015 | 0.0 | 4.16 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.04 Other | | 0.06457 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8668 -3569.6033 -3569.6033 -1.2025551 0.83483425 -1.2480569 -3.1944428 -3569.6033 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8668 -3569.6033 -3569.6033 -1.2025551 0.83483425 -1.2480569 -3.1944428 -3569.6033 0 8700 -3569.6033 -3569.6033 -0.018362809 0.023244849 -0.044572112 -0.033761163 -3569.6033 0 8758 -3569.6033 -3569.6033 0.0070197297 0.034255132 0.019520307 -0.03271625 -3569.6033 0 Loop time of 0.167253 on 1 procs for 90 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 = -3569.60332018 -3569.60332018 -3569.60332018 Force two-norm initial, final = 0.00389298 5.78885e-05 Force max component initial, final = 0.00337685 3.62111e-05 Final line search alpha, max atom move = 1 3.62111e-05 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14245 | 0.14245 | 0.14245 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057793 | 0.0057793 | 0.0057793 | 0.0 | 3.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.07 Other | | 0.01888 | | | 11.29 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8758 -3569.6031 -3569.6031 0.93326351 -0.60571688 0.97803745 2.42747 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8758 -3569.6031 -3569.6031 0.93326351 -0.60571688 0.97803745 2.42747 -3569.6031 0 8800 -3569.6031 -3569.6031 0.02836859 -0.0044439248 0.00041606025 0.089133636 -3569.6031 0 8900 -3569.6031 -3569.6031 0.00065629439 0.00090598178 0.00077304042 0.00028986096 -3569.6031 0 9000 -3569.6031 -3569.6031 9.8767687e-07 -7.2344207e-07 2.79936e-06 8.8711274e-07 -3569.6031 0 9100 -3569.6031 -3569.6031 2.2794325e-08 -5.5097898e-08 7.5737279e-08 4.7743594e-08 -3569.6031 0 9125 -3569.6031 -3569.6031 3.2360312e-08 1.8823489e-08 -6.2609412e-08 1.4086686e-07 -3569.6031 0 Loop time of 0.670189 on 1 procs for 367 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3569.60314689 -3569.60314689 -3569.60314689 Force two-norm initial, final = 0.0029598 1.8513e-10 Force max component initial, final = 0.00256608 1.4891e-10 Final line search alpha, max atom move = 1 1.4891e-10 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57084 | 0.57084 | 0.57084 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 3.50 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.07 Other | | 0.07536 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9125 -3569.6031 -3569.6031 0.2750872 -0.19672 0.28798042 0.73400119 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9125 -3569.6031 -3569.6031 0.2750872 -0.19672 0.28798042 0.73400119 -3569.6031 0 9154 -3569.6031 -3569.6031 0.0094767041 0.0079770559 0.012667197 0.0077858594 -3569.6031 0 Loop time of 0.0556469 on 1 procs for 29 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 = -3569.6031065 -3569.60310651 -3569.60310651 Force two-norm initial, final = 0.000904331 2.34104e-05 Force max component initial, final = 0.000775913 1.33905e-05 Final line search alpha, max atom move = 1 1.33905e-05 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047435 | 0.047435 | 0.047435 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.006238 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9154 -3569.6032 -3569.6032 -0.3665919 0.25450172 -0.36988043 -0.98439699 -3569.6032 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9154 -3569.6032 -3569.6032 -0.3665919 0.25450172 -0.36988043 -0.98439699 -3569.6032 0 9200 -3569.6032 -3569.6032 -0.0051788991 -0.0099465234 -0.0021969097 -0.0033932642 -3569.6032 0 9300 -3569.6032 -3569.6032 -1.6805789e-05 -2.6109019e-05 -8.9710238e-05 6.540189e-05 -3569.6032 0 9400 -3569.6032 -3569.6032 -7.7799984e-07 -4.4117684e-07 -1.3749633e-06 -5.178594e-07 -3569.6032 0 9404 -3569.6032 -3569.6032 -3.9399381e-07 -1.4524706e-06 1.0924469e-07 1.6124445e-07 -3569.6032 0 Loop time of 0.857977 on 1 procs for 250 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 = -3569.60319904 -3569.60319904 -3569.60319904 Force two-norm initial, final = 0.0011804 1.58222e-09 Force max component initial, final = 0.00104061 1.53541e-09 Final line search alpha, max atom move = 1 1.53541e-09 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7567 | 0.7567 | 0.7567 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 1.92 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.04 Other | | 0.08437 | | | 9.83 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9404 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9404 -3569.6031 -3569.6031 0.26942921 -0.17867014 0.27509101 0.71186677 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9404 -3569.6031 -3569.6031 0.26942921 -0.17867014 0.27509101 0.71186677 -3569.6031 0 9500 -3569.6031 -3569.6031 -4.5888081e-05 1.8460623e-05 -0.00069360046 0.00053747559 -3569.6031 0 9508 -3569.6031 -3569.6031 -0.000421978 3.8351402e-05 -0.0019557586 0.00065147315 -3569.6031 0 Loop time of 0.377886 on 1 procs for 104 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 = -3569.60313616 -3569.60313616 -3569.60313616 Force two-norm initial, final = 0.000855819 2.18651e-06 Force max component initial, final = 0.000752514 2.06743e-06 Final line search alpha, max atom move = 1 2.06743e-06 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30581 | 0.30581 | 0.30581 | 0.0 | 80.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064721 | 0.0064721 | 0.0064721 | 0.0 | 1.71 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Other | | 0.06546 | | | 17.32 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9508 -3569.6031 -3569.6031 0.10621839 -0.067818737 0.10550253 0.28097139 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9508 -3569.6031 -3569.6031 0.10621839 -0.067818737 0.10550253 0.28097139 -3569.6031 0 9600 -3569.6031 -3569.6031 -0.00053468972 -0.00067694614 -0.0005399416 -0.00038718143 -3569.6031 0 9700 -3569.6031 -3569.6031 -5.9506813e-08 -9.2887678e-08 7.3832263e-08 -1.5946502e-07 -3569.6031 0 9719 -3569.6031 -3569.6031 1.7091356e-07 2.2309024e-07 1.151034e-07 1.7454703e-07 -3569.6031 0 Loop time of 0.374294 on 1 procs for 211 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 = -3569.60310651 -3569.60310651 -3569.60310651 Force two-norm initial, final = 0.000335218 3.27378e-10 Force max component initial, final = 0.000297015 2.35829e-10 Final line search alpha, max atom move = 1 2.35829e-10 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31981 | 0.31981 | 0.31981 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 3.46 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.07 Other | | 0.04121 | | | 11.01 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9719 -3569.6031 -3569.6031 -0.056148607 0.042954255 -0.060173628 -0.15122645 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9719 -3569.6031 -3569.6031 -0.056148607 0.042954255 -0.060173628 -0.15122645 -3569.6031 0 9800 -3569.6031 -3569.6031 6.0363519e-05 0.0011143716 -0.00071600988 -0.0002172712 -3569.6031 0 9900 -3569.6031 -3569.6031 5.4211033e-08 -1.7679861e-07 7.0529354e-08 2.6890236e-07 -3569.6031 0 9971 -3569.6031 -3569.6031 -1.4514829e-08 1.2322531e-07 4.6815148e-08 -2.1358494e-07 -3569.6031 0 Loop time of 0.72305 on 1 procs for 252 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 = -3569.60311008 -3569.60311008 -3569.60311008 Force two-norm initial, final = 0.000193696 3.01521e-10 Force max component initial, final = 0.000159861 2.25781e-10 Final line search alpha, max atom move = 1 2.25781e-10 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59384 | 0.59384 | 0.59384 | 0.0 | 82.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028601 | 0.028601 | 0.028601 | 0.0 | 3.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.05 Other | | 0.1002 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9971 -3569.6031 -3569.6031 0.048423059 -0.035328328 0.051040971 0.12955653 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9971 -3569.6031 -3569.6031 0.048423059 -0.035328328 0.051040971 0.12955653 -3569.6031 0 10000 -3569.6031 -3569.6031 0.002210538 -0.0018564806 0.0065212281 0.0019668664 -3569.6031 0 10100 -3569.6031 -3569.6031 6.3441437e-07 1.1706267e-06 7.3412167e-07 -1.505234e-09 -3569.6031 0 10163 -3569.6031 -3569.6031 -9.0594135e-08 1.3495002e-07 -3.0628998e-07 -1.0044245e-07 -3569.6031 0 Loop time of 0.463021 on 1 procs for 192 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 = -3569.60310414 -3569.60310414 -3569.60310414 Force two-norm initial, final = 0.000161208 3.75545e-10 Force max component initial, final = 0.000136954 3.23779e-10 Final line search alpha, max atom move = 1 3.23779e-10 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4117 | 0.4117 | 0.4117 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 2.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.05 Other | | 0.03893 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10163 -3569.6031 -3569.6031 0.007725691 -0.0076255195 0.0091325894 0.021670003 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10163 -3569.6031 -3569.6031 0.007725691 -0.0076255195 0.0091325894 0.021670003 -3569.6031 0 10200 -3569.6031 -3569.6031 -0.00099832715 -0.0009429938 -0.0010862213 -0.00096576638 -3569.6031 0 10300 -3569.6031 -3569.6031 2.5748944e-07 1.0256336e-06 -4.1557271e-07 1.6240739e-07 -3569.6031 0 10345 -3569.6031 -3569.6031 -1.0033423e-07 -9.043101e-08 -2.5469603e-07 4.4124339e-08 -3569.6031 0 Loop time of 0.325414 on 1 procs for 182 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 = -3569.60310651 -3569.60310651 -3569.60310651 Force two-norm initial, final = 3.58825e-05 2.93905e-10 Force max component initial, final = 2.29074e-05 2.69239e-10 Final line search alpha, max atom move = 1 2.69239e-10 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27766 | 0.27766 | 0.27766 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 3.45 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.07 Other | | 0.03626 | | | 11.14 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10345 -3569.6031 -3569.6031 0.0012241721 0.00034988641 0.000671799 0.002650831 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10345 -3569.6031 -3569.6031 0.0012241721 0.00034988641 0.000671799 0.002650831 -3569.6031 0 10400 -3569.6031 -3569.6031 0.00030303156 0.00029108563 0.00030621647 0.0003117926 -3569.6031 0 10500 -3569.6031 -3569.6031 2.717722e-07 2.9405051e-07 4.0626751e-07 1.1499858e-07 -3569.6031 0 10569 -3569.6031 -3569.6031 -1.4602983e-08 -1.1021843e-08 -3.979526e-08 7.0081525e-09 -3569.6031 0 Loop time of 0.79094 on 1 procs for 224 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 = -3569.60310428 -3569.60310428 -3569.60310428 Force two-norm initial, final = 1.04312e-05 9.94853e-11 Force max component initial, final = 3.65604e-06 4.20676e-11 Final line search alpha, max atom move = 1 4.20676e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62233 | 0.62233 | 0.62233 | 0.0 | 78.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040318 | 0.040318 | 0.040318 | 0.0 | 5.10 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Other | | 0.1279 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10569 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10569 -3569.6031 -3569.6031 -0.008950063 0.0072756575 -0.0098049846 -0.024320862 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10569 -3569.6031 -3569.6031 -0.008950063 0.0072756575 -0.0098049846 -0.024320862 -3569.6031 0 10600 -3569.6031 -3569.6031 -1.1131267e-05 0.00019037608 -5.4278905e-05 -0.00016949097 -3569.6031 0 10700 -3569.6031 -3569.6031 5.8046195e-08 -4.9639249e-07 1.042349e-06 -3.7181796e-07 -3569.6031 0 10783 -3569.6031 -3569.6031 -3.841901e-08 -2.6415474e-08 -1.1435154e-07 2.5509987e-08 -3569.6031 0 Loop time of 0.759698 on 1 procs for 214 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 = -3569.60310414 -3569.60310414 -3569.60310414 Force two-norm initial, final = 3.26689e-05 1.40963e-10 Force max component initial, final = 2.57096e-05 1.20881e-10 Final line search alpha, max atom move = 1 1.20881e-10 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66347 | 0.66347 | 0.66347 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 1.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.03 Other | | 0.08246 | | | 10.85 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10783 -3569.6031 -3569.6031 -0.019124402 0.014201334 -0.020282056 -0.051292485 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10783 -3569.6031 -3569.6031 -0.019124402 0.014201334 -0.020282056 -0.051292485 -3569.6031 0 10800 -3569.6031 -3569.6031 0.0048946367 -0.00022659172 0.0016245764 0.013285925 -3569.6031 0 10900 -3569.6031 -3569.6031 -7.2054212e-07 -4.9276485e-07 3.4009676e-08 -1.7028712e-06 -3569.6031 0 10944 -3569.6031 -3569.6031 1.0271136e-07 -1.1755629e-07 3.0465224e-07 1.2103812e-07 -3569.6031 0 Loop time of 0.350909 on 1 procs for 161 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 = -3569.60310607 -3569.60310607 -3569.60310607 Force two-norm initial, final = 6.4458e-05 3.82848e-10 Force max component initial, final = 5.42213e-05 3.22048e-10 Final line search alpha, max atom move = 1 3.22048e-10 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30538 | 0.30538 | 0.30538 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 3.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.06 Other | | 0.03451 | | | 9.83 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10944 -3569.6031 -3569.6031 0.010834077 -0.0079665136 0.011450904 0.02901784 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10944 -3569.6031 -3569.6031 0.010834077 -0.0079665136 0.011450904 0.02901784 -3569.6031 0 11000 -3569.6031 -3569.6031 -3.2890883e-05 -3.0281844e-05 -3.178234e-05 -3.6608464e-05 -3569.6031 0 11100 -3569.6031 -3569.6031 1.2330377e-07 2.3935903e-07 1.6732654e-07 -3.677425e-08 -3569.6031 0 11114 -3569.6031 -3569.6031 1.6908125e-07 3.8545052e-08 6.0764051e-07 -1.389418e-07 -3569.6031 0 Loop time of 0.473013 on 1 procs for 170 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 = -3569.60310485 -3569.60310485 -3569.60310485 Force two-norm initial, final = 3.62611e-05 7.51229e-10 Force max component initial, final = 3.06748e-05 6.42337e-10 Final line search alpha, max atom move = 1 6.42337e-10 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39307 | 0.39307 | 0.39307 | 0.0 | 83.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027916 | 0.027916 | 0.027916 | 0.0 | 5.90 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.06 Other | | 0.05171 | | | 10.93 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11114 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11114 -3569.6031 -3569.6031 0.0082905647 -0.0062349338 0.0088319584 0.02227467 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11114 -3569.6031 -3569.6031 0.0082905647 -0.0062349338 0.0088319584 0.02227467 -3569.6031 0 11141 -3569.6031 -3569.6031 -0.00023329509 -0.00098736012 -0.00068197067 0.00096944551 -3569.6031 0 Loop time of 0.101068 on 1 procs for 27 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 = -3569.60310414 -3569.60310414 -3569.60310414 Force two-norm initial, final = 2.82106e-05 1.68145e-06 Force max component initial, final = 2.35466e-05 1.04374e-06 Final line search alpha, max atom move = 1 1.04374e-06 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093568 | 0.093568 | 0.093568 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.04 Other | | 0.005701 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11141 -3569.6031 -3569.6031 0.00551352 -0.0054909069 0.0055301259 0.016501341 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11141 -3569.6031 -3569.6031 0.00551352 -0.0054909069 0.0055301259 0.016501341 -3569.6031 0 11200 -3569.6031 -3569.6031 -2.692169e-06 -6.0072415e-06 -2.4589134e-05 2.2519869e-05 -3569.6031 0 11269 -3569.6031 -3569.6031 -5.3185179e-08 7.9485128e-08 5.5171129e-10 -2.3959238e-07 -3569.6031 0 Loop time of 0.438307 on 1 procs for 128 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 = -3569.60310395 -3569.60310395 -3569.60310395 Force two-norm initial, final = 2.11377e-05 4.95408e-10 Force max component initial, final = 1.74436e-05 2.53273e-10 Final line search alpha, max atom move = 1 2.53273e-10 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39252 | 0.39252 | 0.39252 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076439 | 0.0076439 | 0.0076439 | 0.0 | 1.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Other | | 0.03796 | | | 8.66 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11269 -3569.6031 -3569.6031 0.0032031819 -0.0027720453 0.003592849 0.0087887421 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11269 -3569.6031 -3569.6031 0.0032031819 -0.0027720453 0.003592849 0.0087887421 -3569.6031 0 11291 -3569.6031 -3569.6031 -5.1930582e-06 0.00017737792 2.8132982e-05 -0.00022109008 -3569.6031 0 Loop time of 0.094759 on 1 procs for 22 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 = -3569.60310428 -3569.60310428 -3569.60310428 Force two-norm initial, final = 1.25301e-05 3.77057e-07 Force max component initial, final = 9.29058e-06 2.33714e-07 Final line search alpha, max atom move = 1 2.33714e-07 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076352 | 0.076352 | 0.076352 | 0.0 | 80.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.04 Other | | 0.01682 | | | 17.75 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11291 -3569.6031 -3569.6031 -0.0012888621 0.0013470126 -0.0014408836 -0.0037727153 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11291 -3569.6031 -3569.6031 -0.0012888621 0.0013470126 -0.0014408836 -0.0037727153 -3569.6031 0 11300 -3569.6031 -3569.6031 7.3921202e-07 -8.8700056e-06 3.6197804e-05 -2.5110162e-05 -3569.6031 0 11400 -3569.6031 -3569.6031 -4.1504107e-07 -2.8171443e-06 3.5233785e-07 1.2196832e-06 -3569.6031 0 11408 -3569.6031 -3569.6031 -1.9528762e-06 -1.305164e-06 -1.7469175e-06 -2.8065472e-06 -3569.6031 0 Loop time of 0.3928 on 1 procs for 117 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 = -3569.60310405 -3569.60310405 -3569.60310405 Force two-norm initial, final = 5.5593e-06 3.92275e-09 Force max component initial, final = 3.98814e-06 2.9668e-09 Final line search alpha, max atom move = 1 2.9668e-09 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34281 | 0.34281 | 0.34281 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 4.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.04 Other | | 0.03234 | | | 8.23 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11408 -3569.6031 -3569.6031 -0.0019215177 0.0016011862 -0.0021255786 -0.0052401607 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11408 -3569.6031 -3569.6031 -0.0019215177 0.0016011862 -0.0021255786 -0.0052401607 -3569.6031 0 11500 -3569.6031 -3569.6031 9.275431e-07 4.8600437e-07 -2.7413314e-07 2.5707581e-06 -3569.6031 0 11511 -3569.6031 -3569.6031 -1.6717105e-07 1.2801714e-07 8.3011163e-08 -7.1254146e-07 -3569.6031 0 Loop time of 0.368857 on 1 procs for 103 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 = -3569.60310395 -3569.60310395 -3569.60310395 Force two-norm initial, final = 7.2094e-06 8.28316e-10 Force max component initial, final = 5.53937e-06 7.53228e-10 Final line search alpha, max atom move = 1 7.53228e-10 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32437 | 0.32437 | 0.32437 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065086 | 0.0065086 | 0.0065086 | 0.0 | 1.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Other | | 0.03783 | | | 10.26 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11511 -3569.6031 -3569.6031 -0.0025556276 0.0020354748 -0.002778561 -0.0069237966 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11511 -3569.6031 -3569.6031 -0.0025556276 0.0020354748 -0.002778561 -0.0069237966 -3569.6031 0 11600 -3569.6031 -3569.6031 1.3241192e-05 5.9601167e-06 2.3412926e-05 1.0350535e-05 -3569.6031 0 11625 -3569.6031 -3569.6031 1.4792202e-07 1.7381423e-07 8.4830439e-08 1.8512139e-07 -3569.6031 0 Loop time of 0.260197 on 1 procs for 114 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 = -3569.60310398 -3569.60310398 -3569.60310398 Force two-norm initial, final = 9.14104e-06 4.13701e-10 Force max component initial, final = 7.31915e-06 1.95692e-10 Final line search alpha, max atom move = 1 1.95692e-10 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22785 | 0.22785 | 0.22785 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073633 | 0.0073633 | 0.0073633 | 0.0 | 2.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.06 Other | | 0.02481 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11625 -3569.6031 -3569.6031 0.0013573645 -0.0010716065 0.0014712569 0.0036724432 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11625 -3569.6031 -3569.6031 0.0013573645 -0.0010716065 0.0014712569 0.0036724432 -3569.6031 0 11681 -3569.6031 -3569.6031 1.0860877e-06 1.7121322e-07 5.6332711e-07 2.5237229e-06 -3569.6031 0 Loop time of 0.0925989 on 1 procs for 56 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 = -3569.60310395 -3569.60310395 -3569.60310395 Force two-norm initial, final = 4.81544e-06 8.64764e-09 Force max component initial, final = 3.88214e-06 2.77889e-09 Final line search alpha, max atom move = 1 2.77889e-09 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079395 | 0.079395 | 0.079395 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032227 | 0.0032227 | 0.0032227 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.06 Other | | 0.009923 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11681 -3569.6031 -3569.6031 0.0011993296 -0.00096339511 0.0013080341 0.0032533499 -3569.6031 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11681 -3569.6031 -3569.6031 0.0011993296 -0.00096339511 0.0013080341 0.0032533499 -3569.6031 0 11700 -3569.6031 -3569.6031 -7.9403276e-06 -3.3774855e-05 2.3230452e-05 -1.327658e-05 -3569.6031 0 11800 -3569.6031 -3569.6031 3.6581514e-07 1.1684214e-06 3.1046498e-07 -3.8144098e-07 -3569.6031 0 11832 -3569.6031 -3569.6031 2.7812412e-07 4.6100697e-07 1.4457035e-07 2.2879504e-07 -3569.6031 0 Loop time of 0.396079 on 1 procs for 151 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 = -3569.60310395 -3569.60310395 -3569.60310395 Force two-norm initial, final = 4.32845e-06 6.59028e-10 Force max component initial, final = 3.43912e-06 4.8733e-10 Final line search alpha, max atom move = 1 4.8733e-10 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35768 | 0.35768 | 0.35768 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091951 | 0.0091951 | 0.0091951 | 0.0 | 2.32 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.05 Other | | 0.02897 | | | 7.31 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:39 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 ***********************************************************